PMID-sentid	Pub_year	Sent_text	comp_official_name	comp_offset	protein_name	organism	prot_offset
33903777-4	2021	Also, the inhibition activity of the investigated alpha-Hydrazinophosphonic acid for SARS-CoV-2 main protease (Mpro) and RNA dependent RNA polymerase (RdRp) has been predicted using in silico docking.	alpha-hydrazinophosphonic acid	50-80	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	111-115
32362243-7	2021	Carnosol exhibited highest binding affinity -8.2 Kcal/mol and strong and stable interactions with the amino acid residues present on the active site of SARS-CoV-2 Mpro.	carnosol	0-8	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	163-167
33840836-10	2021	Our docking results indicate that the compounds ZINC12562757 and 112260215 were the best potential inhibitors of the ACE2 and MPro, respectively.	ZINC12562757	48-60	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	126-130
33879934-5	2021	Here we have performed docking and molecule dynamic (MD) simulation study of HCQ and remdesivir with Mpro protein which gave promising results to inhibit Mpro protein in SARS-CoV-2.	remdesivir	85-95	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	101-105
33879934-5	2021	Here we have performed docking and molecule dynamic (MD) simulation study of HCQ and remdesivir with Mpro protein which gave promising results to inhibit Mpro protein in SARS-CoV-2.	remdesivir	85-95	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	154-158
34038246-9	2021	Our results proposed cuscohygrine, gamma-Glutamyl-S-allylcysteine, anahygrine, and S-allylcystein as the potent inhibitors against Mpro identified using molecular docking and molecular simulation dynamics.	cuscohygrine	21-33	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	131-135
34038246-9	2021	Our results proposed cuscohygrine, gamma-Glutamyl-S-allylcysteine, anahygrine, and S-allylcystein as the potent inhibitors against Mpro identified using molecular docking and molecular simulation dynamics.	gamma-glutamyl-S-allylcysteine	35-65	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	131-135
34038246-0	2021	Reckoning gamma-Glutamyl-S-allylcysteine as a potential Main protease (Mpro) inhibitor of novel SARS-CoV-2 virus identified using docking and molecular dynamics simulation.	gamma-glutamyl-S-allylcysteine	10-40	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	71-75
34038246-9	2021	Our results proposed cuscohygrine, gamma-Glutamyl-S-allylcysteine, anahygrine, and S-allylcystein as the potent inhibitors against Mpro identified using molecular docking and molecular simulation dynamics.	Anahygrine	67-77	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	131-135
34038246-9	2021	Our results proposed cuscohygrine, gamma-Glutamyl-S-allylcysteine, anahygrine, and S-allylcystein as the potent inhibitors against Mpro identified using molecular docking and molecular simulation dynamics.	s-allylcystein	50-64	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	131-135
34038246-12	2021	Our results predict very strong potential of these four-molecules against SARS-CoV-2 Mpro, especially gamma-glutamyl-S-allylcysteine, as all four form hydrogen bonding with Glu166 that is a crucial residue for the formation of the biologically active dimeric form of Mpro.	gamma-glutamyl-S-allylcysteine	102-132	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	85-89
34038246-12	2021	Our results predict very strong potential of these four-molecules against SARS-CoV-2 Mpro, especially gamma-glutamyl-S-allylcysteine, as all four form hydrogen bonding with Glu166 that is a crucial residue for the formation of the biologically active dimeric form of Mpro.	gamma-glutamyl-S-allylcysteine	102-132	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	267-271
34038246-12	2021	Our results predict very strong potential of these four-molecules against SARS-CoV-2 Mpro, especially gamma-glutamyl-S-allylcysteine, as all four form hydrogen bonding with Glu166 that is a crucial residue for the formation of the biologically active dimeric form of Mpro.	Hydrogen	151-159	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	85-89
34038246-12	2021	Our results predict very strong potential of these four-molecules against SARS-CoV-2 Mpro, especially gamma-glutamyl-S-allylcysteine, as all four form hydrogen bonding with Glu166 that is a crucial residue for the formation of the biologically active dimeric form of Mpro.	Hydrogen	151-159	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	267-271
34033891-7	2021	The MMPBSA calculation of the last 10 ns of the protein-ligand complex trajectory exhibited stable binding of quercetin-3-rutinoside-7-glucoside at the active site of SARS-Cov-2 Mpro.	Quercetin 3-rutinoside-7-glucoside	110-144	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	178-182
34029506-2	2021	The availability of both monomer and dimer crystal bound with a common ligand, "13b" (alpha-ketoamide inhibitor), opened up opportunities to understand the Mpro mechanism of action.	alpha-ketoamide	86-101	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	156-160
34029506-8	2021	A comparative description of "13b" binding mechanism in both forms illustrates valuable insights into the inhibition mechanism and the selection of critical residues suitable for the structure-based approaches for the identification of more potent Mpro inhibitors.Communicated by Ramaswamy H. Sarma.	CHEMBL3741121	30-33	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	248-252
34027770-6	2021	Interestingly, most compounds were able to bind effectively to the active site of Mpro, of which nephthoside monoacetate (1); an acylated tetraprenyltoluquinol glycoside, exhibited the highest binding capacity in both software with comparable interaction energies to the ligand N3 and moderately acceptable drug-likeness properties, which drew attention to the relevance of marine-derived metabolites from Nephthea sp., particularly compound (1), to develop potential SARS-CoV-2 protease inhibitors.	nephthoside monoacetate	97-120	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	82-86
34031399-3	2021	An organoselenium drug called ebselen has been demonstrated to have potent Mpro inhibition and antiviral activity.	organoselenium	3-17	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	75-79
34031399-3	2021	An organoselenium drug called ebselen has been demonstrated to have potent Mpro inhibition and antiviral activity.	ebselen	30-37	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	75-79
34031399-4	2021	We have examined the binding modes of ebselen and its derivative in Mpro via high resolution co-crystallography and investigated their chemical reactivity via mass spectrometry.	ebselen	38-45	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	68-72
34031399-6	2021	A free selenium atom bound with cysteine of catalytic dyad has been revealed in crystallographic structures of Mpro with ebselen and MR6-31-2 suggesting hydrolysis of the enzyme bound organoselenium covalent adduct and formation of a phenolic by-product, confirmed by mass spectrometry.	Selenium	7-15	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	111-115
34031399-6	2021	A free selenium atom bound with cysteine of catalytic dyad has been revealed in crystallographic structures of Mpro with ebselen and MR6-31-2 suggesting hydrolysis of the enzyme bound organoselenium covalent adduct and formation of a phenolic by-product, confirmed by mass spectrometry.	Cysteine	32-40	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	111-115
34031399-6	2021	A free selenium atom bound with cysteine of catalytic dyad has been revealed in crystallographic structures of Mpro with ebselen and MR6-31-2 suggesting hydrolysis of the enzyme bound organoselenium covalent adduct and formation of a phenolic by-product, confirmed by mass spectrometry.	organoselenium	184-198	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	111-115
34027770-6	2021	Interestingly, most compounds were able to bind effectively to the active site of Mpro, of which nephthoside monoacetate (1); an acylated tetraprenyltoluquinol glycoside, exhibited the highest binding capacity in both software with comparable interaction energies to the ligand N3 and moderately acceptable drug-likeness properties, which drew attention to the relevance of marine-derived metabolites from Nephthea sp., particularly compound (1), to develop potential SARS-CoV-2 protease inhibitors.	tetraprenyltoluquinol glycoside	138-169	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	82-86
33716307-0	2021	Biological Perspective of Thiazolide Derivatives against Mpro and MTase of SARS-CoV-2: Molecular Docking, DFT and MD Simulation Investigations.	thiazolide	26-36	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	57-61
34054246-6	2022	Epigallocatechin, Catechins, and Curcumin also exhibited high binding affinity (Docking score -7.3, -7.1 and -7.1 kcal/mol) with the Mpro.	gallocatechol	0-16	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	133-137
34054246-6	2022	Epigallocatechin, Catechins, and Curcumin also exhibited high binding affinity (Docking score -7.3, -7.1 and -7.1 kcal/mol) with the Mpro.	Catechin	18-27	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	133-137
34054246-6	2022	Epigallocatechin, Catechins, and Curcumin also exhibited high binding affinity (Docking score -7.3, -7.1 and -7.1 kcal/mol) with the Mpro.	Curcumin	33-41	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	133-137
33716307-2	2021	Here, an in silico research was executed to elucidate the inhibitory potential of selected thiazolides derivatives against SARS-CoV-2 Protease (Mpro) and Methyltransferase (MTase).	thiazolides	91-102	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	144-148
33900318-6	2021	Ritonavir, Arbidol, and Chloroquine consistently showed an outstanding binding ability to monomeric Mpro under various methods.	Ritonavir	0-9	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	100-104
33961167-6	2022	During docking studies, phytocompounds (ligand) 6-Hydroxyondansetron (A104) have demonstrated strong binding affinity toward receptors Mpro (PDB ID 6LU7) and PLpro (PDB ID 7JRN) with G-score of - 7.274 and - 5.672, respectively, while Quercitrin (A166) also showed strong binding affinity toward ADRP (PDB ID 6W02) with G-score -6.788.	6-Hydroxy Ondansetron	48-68	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	135-139
33961167-8	2022	The ADME-Tox study performed using SwissADMEserver for pharmacokinetics of the selected phytocompounds 6-Hydroxyondansetron (A104) and Quercitrin (A166) demonstrated that 6-Hydroxyondansetron passes all the required drug discovery rules which can potentially inhibit Mpro and PLpro of SARS-CoV-2 without causing toxicity while Quercitrin demonstrated less drug-like properties but also demonstrated as potential inhibitor for ADRP.	adme	4-8	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	267-271
33961167-8	2022	The ADME-Tox study performed using SwissADMEserver for pharmacokinetics of the selected phytocompounds 6-Hydroxyondansetron (A104) and Quercitrin (A166) demonstrated that 6-Hydroxyondansetron passes all the required drug discovery rules which can potentially inhibit Mpro and PLpro of SARS-CoV-2 without causing toxicity while Quercitrin demonstrated less drug-like properties but also demonstrated as potential inhibitor for ADRP.	6-Hydroxy Ondansetron	103-123	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	267-271
33961167-8	2022	The ADME-Tox study performed using SwissADMEserver for pharmacokinetics of the selected phytocompounds 6-Hydroxyondansetron (A104) and Quercitrin (A166) demonstrated that 6-Hydroxyondansetron passes all the required drug discovery rules which can potentially inhibit Mpro and PLpro of SARS-CoV-2 without causing toxicity while Quercitrin demonstrated less drug-like properties but also demonstrated as potential inhibitor for ADRP.	quercitrin	135-145	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	267-271
33961167-8	2022	The ADME-Tox study performed using SwissADMEserver for pharmacokinetics of the selected phytocompounds 6-Hydroxyondansetron (A104) and Quercitrin (A166) demonstrated that 6-Hydroxyondansetron passes all the required drug discovery rules which can potentially inhibit Mpro and PLpro of SARS-CoV-2 without causing toxicity while Quercitrin demonstrated less drug-like properties but also demonstrated as potential inhibitor for ADRP.	6-Hydroxy Ondansetron	171-191	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	267-271
33961167-8	2022	The ADME-Tox study performed using SwissADMEserver for pharmacokinetics of the selected phytocompounds 6-Hydroxyondansetron (A104) and Quercitrin (A166) demonstrated that 6-Hydroxyondansetron passes all the required drug discovery rules which can potentially inhibit Mpro and PLpro of SARS-CoV-2 without causing toxicity while Quercitrin demonstrated less drug-like properties but also demonstrated as potential inhibitor for ADRP.	quercitrin	327-337	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	267-271
34023738-3	2021	The cyclic peptide contains a [4-(2-aminoethyl)phenyl]-acetic acid (AEPA) linker that is designed to enforce a conformation that mimics a peptide substrate of Mpro.	[4-(2-aminoethyl)phenyl]-acetic acid	30-66	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	159-163
34023738-3	2021	The cyclic peptide contains a [4-(2-aminoethyl)phenyl]-acetic acid (AEPA) linker that is designed to enforce a conformation that mimics a peptide substrate of Mpro.	2-amino-5-(N-ethylcarboxyamido)pentanoic acid	68-72	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	159-163
33753260-4	2021	We found that the isolated saponins (14-17) bind to the substrate-binding pocket of SARS-CoV-2 Mpro with docking energy scores of -7.13, -7.29, -7.47, and -7.54 kcal.mol-1, respectively, along with binding abilities equivalent to an already claimed N3 protease inhibitor (-7.51 kcal.mol-1).	Saponins	27-35	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	95-99
33612899-5	2021	A compound hit (BBB_26580140) was stand out in the screening process, as opposed to the control, as a potential inhibitor of SARS-CoV-2 MPro based on a combined approach of SBVS, drug likeness and lead likeness annotations, pharmacokinetics, molecular dynamics (MD) simulations, and end point MM-PBSA binding free energy methods.	poly(tetramethylene succinate-co-tetramethylene adipate)	296-300	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	136-140
33612899-7	2021	A set of three compounds (SCHEMBL12616233, SCHEMBL18616095, and SCHEMBL20148701), based on their binding affinity for MPro, was selected and analyzed using extensive MD simulation, hydrogen bond profiling, MM-PBSA, and WaterSwap binding free energy techniques.	poly(tetramethylene succinate-co-tetramethylene adipate)	209-213	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	118-122
34020130-6	2021	The compound, tribuloside, had a high average binding free energy of -86.99 and -88.98 kcal/mol for Mpro and Nsp12, respectively.	Tribuloside	14-25	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	100-104
33900318-7	2021	Ritonavir, Arbidol, and Saquinavir presented the best performance when binding to a dimer, which was independent of the protonated state of Hie41 (protonated at Nepsilon) and Hid41 (protonated at Ndelta), and these findings suggest that Chloroquine may not effectively inhibit the activity of dimeric Mpro in vivo.	Ritonavir	0-9	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	301-305
33900318-7	2021	Ritonavir, Arbidol, and Saquinavir presented the best performance when binding to a dimer, which was independent of the protonated state of Hie41 (protonated at Nepsilon) and Hid41 (protonated at Ndelta), and these findings suggest that Chloroquine may not effectively inhibit the activity of dimeric Mpro in vivo.	umifenovir	11-18	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	301-305
33900318-6	2021	Ritonavir, Arbidol, and Chloroquine consistently showed an outstanding binding ability to monomeric Mpro under various methods.	umifenovir	11-18	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	100-104
33900318-7	2021	Ritonavir, Arbidol, and Saquinavir presented the best performance when binding to a dimer, which was independent of the protonated state of Hie41 (protonated at Nepsilon) and Hid41 (protonated at Ndelta), and these findings suggest that Chloroquine may not effectively inhibit the activity of dimeric Mpro in vivo.	Saquinavir	24-34	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	301-305
33900318-6	2021	Ritonavir, Arbidol, and Chloroquine consistently showed an outstanding binding ability to monomeric Mpro under various methods.	Chloroquine	24-35	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	100-104
33900318-8	2021	Furthermore, three common hot-spot residues of Met165, Hie41, and Gln189 of monomeric Mpro systems dominated the binding of Ritonavir, Arbidol, and Chloroquine.	Ritonavir	124-133	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	86-90
33900318-8	2021	Furthermore, three common hot-spot residues of Met165, Hie41, and Gln189 of monomeric Mpro systems dominated the binding of Ritonavir, Arbidol, and Chloroquine.	umifenovir	135-142	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	86-90
33900318-8	2021	Furthermore, three common hot-spot residues of Met165, Hie41, and Gln189 of monomeric Mpro systems dominated the binding of Ritonavir, Arbidol, and Chloroquine.	Chloroquine	148-159	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	86-90
33158717-10	2021	Quercetin, wogonin, and polydatin bind directly to the main protease (Mpro) of SARS-CoV-2.	Quercetin	0-9	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	70-74
33900318-9	2021	In dimeric Mpro, Gln189, Met165, and Met49 contributed significantly to binding with Ritonavir, Arbidol, and Saquinavir; therefore, Gln189 and Met165 might serve as the focus in the discovery and development of anti-COVID-19 drugs.	Ritonavir	85-94	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	11-15
33900318-9	2021	In dimeric Mpro, Gln189, Met165, and Met49 contributed significantly to binding with Ritonavir, Arbidol, and Saquinavir; therefore, Gln189 and Met165 might serve as the focus in the discovery and development of anti-COVID-19 drugs.	umifenovir	96-103	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	11-15
33900318-9	2021	In dimeric Mpro, Gln189, Met165, and Met49 contributed significantly to binding with Ritonavir, Arbidol, and Saquinavir; therefore, Gln189 and Met165 might serve as the focus in the discovery and development of anti-COVID-19 drugs.	Saquinavir	109-119	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	11-15
33900318-10	2021	In addition, the van der Waals interaction played a significant role in the binding process, and the benzene ring of the drugs showed an apparent inhibitory effect on the normal function of Mpro.	Benzene	101-108	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	190-194
33561649-11	2021	In contrast, gingerol has shown strong interactions with spike protein, and RdRp and quercetin with main protease (Mpro) of SARS-CoV-2.	gingerol	13-21	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	115-119
33623170-3	2021	In this work, we have used virtual screening approach with molecular dynamics simulations to identify high affinity and low molecular weight alternatives of boceprevir, a repurposed drug currently being evaluated against Mpro.	N-(3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl)-3-(2-((((1,1-dimethylethyl)amino)carbonyl)amino)-3,3-dimethyl-1-oxobutyl)-6,6-dimethyl-3-azabicyclo(3.1.0)hexan-2-carboxamide	157-167	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	221-225
32948420-7	2021	RESULTS: Our obtained results has uncovered khainaoside C, 6-O-Caffeoylarbutin, khainaoside B, khainaoside C and vitexfolin A as potent modulators of COVID-19 possessing more binding energies than nelfinavir against COVID-19 Mpro, Nsp15, SARS-CoV-2 spike S2 subunit, spike open state and closed state structure respectively.	khainaoside C	44-57	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	225-229
32948420-7	2021	RESULTS: Our obtained results has uncovered khainaoside C, 6-O-Caffeoylarbutin, khainaoside B, khainaoside C and vitexfolin A as potent modulators of COVID-19 possessing more binding energies than nelfinavir against COVID-19 Mpro, Nsp15, SARS-CoV-2 spike S2 subunit, spike open state and closed state structure respectively.	vitexfolin A	113-125	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	225-229
33962341-3	2021	Among the 12 compounds, niaziminin was found to bind the strongest to Mpro.	niaziminin	24-34	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	70-74
33962341-4	2021	We furthermore proposed novel compounds based on niaziminin and investigated their binding properties to Mpro.	niaziminin	49-59	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	105-109
33962341-5	2021	The results reveal that the introduction of a hydroxyl group into niaziminin enhances its binding affinity to Mpro.	niaziminin	66-76	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	110-114
33589845-0	2021	Are vanadium complexes druggable against the main protease Mpro of SARS-CoV-2?	Vanadium	4-12	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	59-63
33589845-5	2021	This main virus protease (Mpro) has a Cys-His dyad at the catalytic site that is characteristic of metal-dependent or metal-inhibited hydrolases.	cysteinyl-histidine	38-45	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	26-30
33589845-5	2021	This main virus protease (Mpro) has a Cys-His dyad at the catalytic site that is characteristic of metal-dependent or metal-inhibited hydrolases.	Metals	99-104	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	26-30
33589845-5	2021	This main virus protease (Mpro) has a Cys-His dyad at the catalytic site that is characteristic of metal-dependent or metal-inhibited hydrolases.	Metals	118-123	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	26-30
33589845-8	2021	The vanadium-ligand binding site of hPTP1B is located in a larger groove on the surface of Mpro.	Vanadium	4-12	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	91-95
33589845-13	2021	It was tested along with 20 other vanadium-containing complexes from the literature in a virtual screening test by docking to inhibit Mpro of SARS-CoV-2.	Vanadium	34-42	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	134-138
33866129-10	2021	It led us to evaluate other aminoglycosides (Neomycin, Paramomycin, Gentamycin, Streptomycin, and Tobramycin) against Mpro.	Aminoglycosides	28-43	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	118-122
33866129-10	2021	It led us to evaluate other aminoglycosides (Neomycin, Paramomycin, Gentamycin, Streptomycin, and Tobramycin) against Mpro.	Neomycin	45-53	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	118-122
33866129-10	2021	It led us to evaluate other aminoglycosides (Neomycin, Paramomycin, Gentamycin, Streptomycin, and Tobramycin) against Mpro.	Paromomycin	55-66	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	118-122
33866129-10	2021	It led us to evaluate other aminoglycosides (Neomycin, Paramomycin, Gentamycin, Streptomycin, and Tobramycin) against Mpro.	Gentamicins	68-78	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	118-122
33866129-10	2021	It led us to evaluate other aminoglycosides (Neomycin, Paramomycin, Gentamycin, Streptomycin, and Tobramycin) against Mpro.	Streptomycin	80-92	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	118-122
33866129-10	2021	It led us to evaluate other aminoglycosides (Neomycin, Paramomycin, Gentamycin, Streptomycin, and Tobramycin) against Mpro.	Tobramycin	98-108	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	118-122
33866129-11	2021	All aminoglycosides were bound to the substrate-binding site of Mpro and interacted with crucial residues.	Aminoglycosides	4-19	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	64-68
33866129-12	2021	Altogether, Amikacin was found to be the most potent inhibitor of Mpro.	Amikacin	12-20	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	66-70
33866129-13	2021	MD simulations of the Amikacin-Mpro complex suggested the formation of a complex stabilized by hydrogen bonds, salt bridges, and van der Waals interactions.	Amikacin	22-30	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	31-35
33866129-13	2021	MD simulations of the Amikacin-Mpro complex suggested the formation of a complex stabilized by hydrogen bonds, salt bridges, and van der Waals interactions.	Hydrogen	95-103	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	31-35
33158717-10	2021	Quercetin, wogonin, and polydatin bind directly to the main protease (Mpro) of SARS-CoV-2.	wogonin	11-18	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	70-74
33158717-10	2021	Quercetin, wogonin, and polydatin bind directly to the main protease (Mpro) of SARS-CoV-2.	polydatin	24-33	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	70-74
33973446-6	2021	The specific activity of Mpro is 25 times that of Mpro-28, a fusion protein carrying a polyhistidine tag at the N and C termini, indicating additional residues at the N terminus of Mpro, but not at the C terminus, are detrimental to its proteolytic activity.	polyhistidine	87-100	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	25-29
33655614-4	2021	Tailored peptides equipped with the unique azanitrile warhead exhibited concomitant inhibition of Mpro and cathepsin L, a protease relevant for viral cell entry.	azanitrile	43-53	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	98-102
33891389-2	2022	Several Mpro inhibitors have been reported with potent enzymatic inhibition and cellular antiviral activity, including GC376, boceprevir, calpain inhibitors II, and XII, with each containing a reactive warhead that covalently modifies the catalytic Cys145.	N-(3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl)-3-(2-((((1,1-dimethylethyl)amino)carbonyl)amino)-3,3-dimethyl-1-oxobutyl)-6,6-dimethyl-3-azabicyclo(3.1.0)hexan-2-carboxamide	126-136	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	8-12
33755450-3	2021	To aid rational drug design, we determined a neutron structure of Mpro in complex with the alpha-ketoamide inhibitor telaprevir at near-physiological (22  C) temperature.	alpha-ketoamide	91-106	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	66-70
33755450-3	2021	To aid rational drug design, we determined a neutron structure of Mpro in complex with the alpha-ketoamide inhibitor telaprevir at near-physiological (22  C) temperature.	telaprevir	117-127	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	66-70
33755450-4	2021	We directly observed protonation states in the inhibitor complex and compared them with those in the ligand-free Mpro, revealing modulation of the active-site protonation states upon telaprevir binding.	telaprevir	183-193	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	113-117
33755450-5	2021	We suggest that binding of other alpha-ketoamide covalent inhibitors can lead to the same protonation state changes in the Mpro active site.	alpha-ketoamide	33-48	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	123-127
33916461-0	2021	In Silico Mining of Terpenes from Red-Sea Invertebrates for SARS-CoV-2 Main Protease (Mpro) Inhibitors.	Terpenes	20-28	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	86-90
33856591-3	2021	Molecular docking study using BIOVIA Discovery Studio 2018 revealed, (-)-epicatechin-3-O-gallate (ECG), a tea polyphenol has a binding affinity toward both the selected receptors, with the lowest CDocker energy - 46.22 kcal mol-1 for SARS-CoV-2 Mpro and CDocker energy - 44.72 kcal mol-1 for SARS-CoV-2 PLpro, respectively.	epicatechin gallate	69-96	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	245-249
33856591-3	2021	Molecular docking study using BIOVIA Discovery Studio 2018 revealed, (-)-epicatechin-3-O-gallate (ECG), a tea polyphenol has a binding affinity toward both the selected receptors, with the lowest CDocker energy - 46.22 kcal mol-1 for SARS-CoV-2 Mpro and CDocker energy - 44.72 kcal mol-1 for SARS-CoV-2 PLpro, respectively.	epicatechin gallate	98-101	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	245-249
33856591-3	2021	Molecular docking study using BIOVIA Discovery Studio 2018 revealed, (-)-epicatechin-3-O-gallate (ECG), a tea polyphenol has a binding affinity toward both the selected receptors, with the lowest CDocker energy - 46.22 kcal mol-1 for SARS-CoV-2 Mpro and CDocker energy - 44.72 kcal mol-1 for SARS-CoV-2 PLpro, respectively.	Polyphenols	110-120	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	245-249
33856591-4	2021	The SARS-CoV-2 Mpro complexed with (-)-epicatechin-3-O-gallate, which had shown the best binding affinity was subjected to molecular dynamics simulations to validate its binding affinity, during which, the root-mean-square-deviation values of SARS-CoV-2 Mpro-Co-crystal ligand (N3) and SARS-CoV-2 Mpro- (-)-epicatechin-3-O-gallate systems were found to be more stable than SARS-CoV-2 Mpro system.	epicatechin gallate	35-62	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	15-19
33856591-4	2021	The SARS-CoV-2 Mpro complexed with (-)-epicatechin-3-O-gallate, which had shown the best binding affinity was subjected to molecular dynamics simulations to validate its binding affinity, during which, the root-mean-square-deviation values of SARS-CoV-2 Mpro-Co-crystal ligand (N3) and SARS-CoV-2 Mpro- (-)-epicatechin-3-O-gallate systems were found to be more stable than SARS-CoV-2 Mpro system.	epicatechin gallate	35-62	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	254-258
33856591-4	2021	The SARS-CoV-2 Mpro complexed with (-)-epicatechin-3-O-gallate, which had shown the best binding affinity was subjected to molecular dynamics simulations to validate its binding affinity, during which, the root-mean-square-deviation values of SARS-CoV-2 Mpro-Co-crystal ligand (N3) and SARS-CoV-2 Mpro- (-)-epicatechin-3-O-gallate systems were found to be more stable than SARS-CoV-2 Mpro system.	epicatechin gallate	35-62	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	254-258
33856591-4	2021	The SARS-CoV-2 Mpro complexed with (-)-epicatechin-3-O-gallate, which had shown the best binding affinity was subjected to molecular dynamics simulations to validate its binding affinity, during which, the root-mean-square-deviation values of SARS-CoV-2 Mpro-Co-crystal ligand (N3) and SARS-CoV-2 Mpro- (-)-epicatechin-3-O-gallate systems were found to be more stable than SARS-CoV-2 Mpro system.	epicatechin gallate	35-62	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	254-258
33856591-4	2021	The SARS-CoV-2 Mpro complexed with (-)-epicatechin-3-O-gallate, which had shown the best binding affinity was subjected to molecular dynamics simulations to validate its binding affinity, during which, the root-mean-square-deviation values of SARS-CoV-2 Mpro-Co-crystal ligand (N3) and SARS-CoV-2 Mpro- (-)-epicatechin-3-O-gallate systems were found to be more stable than SARS-CoV-2 Mpro system.	-gallate	54-62	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	15-19
33856591-5	2021	Further, (-)-epicatechin-3-O-gallate was subjected to QSAR analysis which predicted IC50 of 0.3281 nM against SARS-CoV-2 Mpro.	epicatechin gallate	9-36	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	121-125
33856591-6	2021	Overall, (-)-epicatechin-3-O-gallate showed a potential binding affinity with SARS-CoV-2 Mpro and could be proposed as a potential natural compound for COVID-19 treatment.	epicatechin gallate	9-36	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	89-93
33847241-5	2021	To this end, we performed molecular dynamics simulations using crystal structures of apo and alpha-ketoamide 13b-bound Mpro homodimer.	alpha-ketoamide	93-108	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	119-123
33847241-7	2021	Thereafter, we performed ensemble-based virtual screening by exploiting the ZINC and DrugBank databases and identified three candidate molecules, namely eluxadoline, diosmin, and ZINC02948810 that could invoke local and global conformational rearrangements which were also elicited by alpha-ketoamide 13b on the catalytic dyad of Mpro.	eluxadoline	153-164	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	330-334
33847241-7	2021	Thereafter, we performed ensemble-based virtual screening by exploiting the ZINC and DrugBank databases and identified three candidate molecules, namely eluxadoline, diosmin, and ZINC02948810 that could invoke local and global conformational rearrangements which were also elicited by alpha-ketoamide 13b on the catalytic dyad of Mpro.	Diosmin	166-173	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	330-334
33847241-7	2021	Thereafter, we performed ensemble-based virtual screening by exploiting the ZINC and DrugBank databases and identified three candidate molecules, namely eluxadoline, diosmin, and ZINC02948810 that could invoke local and global conformational rearrangements which were also elicited by alpha-ketoamide 13b on the catalytic dyad of Mpro.	zinc02948810	179-191	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	330-334
33847241-7	2021	Thereafter, we performed ensemble-based virtual screening by exploiting the ZINC and DrugBank databases and identified three candidate molecules, namely eluxadoline, diosmin, and ZINC02948810 that could invoke local and global conformational rearrangements which were also elicited by alpha-ketoamide 13b on the catalytic dyad of Mpro.	alpha-ketoamide	285-300	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	330-334
33915460-6	2021	Notably, the molecules containing furane substituent displayed higher inhibition against Mpro, followed by Ebselen 1i (IC50 = 0.074 muM) and Ebsulfur 2k (IC50 = 0.11 muM).	furan	34-40	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	89-93
33915460-6	2021	Notably, the molecules containing furane substituent displayed higher inhibition against Mpro, followed by Ebselen 1i (IC50 = 0.074 muM) and Ebsulfur 2k (IC50 = 0.11 muM).	ebselen	107-114	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	89-93
33100380-5	2021	Various phytochemicals, including polyphenols and alkaloids, have been proposed as potent inhibitors of Mpro.	Polyphenols	34-45	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	104-108
33100380-5	2021	Various phytochemicals, including polyphenols and alkaloids, have been proposed as potent inhibitors of Mpro.	Alkaloids	50-59	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	104-108
33100380-9	2021	Justicia adhatoda alkaloids possessing proper drug-likeness properties and two anti-HIV drugs (lopinavir and darunavir; having binding affinity -7.3 to -7.4 kcal/mol) were docked against SARS CoV-2 Mpro to study their binding properties.	Lopinavir	95-104	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	198-202
33100380-9	2021	Justicia adhatoda alkaloids possessing proper drug-likeness properties and two anti-HIV drugs (lopinavir and darunavir; having binding affinity -7.3 to -7.4 kcal/mol) were docked against SARS CoV-2 Mpro to study their binding properties.	Darunavir	109-118	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	198-202
33100380-11	2021	Molecular dynamic simulations (100 ns) revealed that Mpro-anisotine complex is more stable, conformationally less fluctuated; slightly less compact and marginally expanded than Mpro-darunavir/lopinavir complex.	Darunavir	182-191	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	53-57
33100380-11	2021	Molecular dynamic simulations (100 ns) revealed that Mpro-anisotine complex is more stable, conformationally less fluctuated; slightly less compact and marginally expanded than Mpro-darunavir/lopinavir complex.	Darunavir	182-191	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	177-181
33100380-11	2021	Molecular dynamic simulations (100 ns) revealed that Mpro-anisotine complex is more stable, conformationally less fluctuated; slightly less compact and marginally expanded than Mpro-darunavir/lopinavir complex.	Lopinavir	192-201	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	53-57
33100380-11	2021	Molecular dynamic simulations (100 ns) revealed that Mpro-anisotine complex is more stable, conformationally less fluctuated; slightly less compact and marginally expanded than Mpro-darunavir/lopinavir complex.	Lopinavir	192-201	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	177-181
33901389-8	2021	The compounds 2e and 2h showed good binding affinities and inhibition constants to be considered as therapeutic target for Mpro protein of SARS-CoV-2 (COVID-19).	Deuterium Oxide	21-23	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	123-127
33092925-5	2021	The formation of hydrogen bonds between peptide E-M and the residues Gly143 and Gln189 of Mpro may play important roles in inhibiting the activity of Mpro.	Hydrogen	17-25	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	90-94
33092925-5	2021	The formation of hydrogen bonds between peptide E-M and the residues Gly143 and Gln189 of Mpro may play important roles in inhibiting the activity of Mpro.	Hydrogen	17-25	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	150-154
33907519-5	2021	Among 8,820 compounds in the library, our screening identified trichostatin A, a histone deacetylase inhibitor and an antifungal compound, as an inhibitor of SARS-CoV-2 Mpro activity and replication.	trichostatin A	63-77	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	169-173
33916461-4	2021	Two hundred and twenty-seven terpene natural products isolated from the biodiverse Red-Sea ecosystem were screened for inhibitor activity against the SARS-CoV-2 main protease (Mpro) using molecular docking and molecular dynamics (MD) simulations combined with molecular mechanics/generalized Born surface area binding energy calculations.	Terpenes	29-36	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	176-180
33916461-5	2021	On the basis of in silico analyses, six terpenes demonstrated high potency as Mpro inhibitors with DeltaGbinding <= -40.0 kcal/mol.	Terpenes	40-48	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	78-82
33916461-7	2021	Erylosides B showed greater binding affinity towards SARS-CoV-2 Mpro than lopinavir over 100 ns with DeltaGbinding values of -51.9 vs. -33.6 kcal/mol, respectively.	erylosides b	0-12	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	64-68
33781188-13	2021	Furthermore, one of these studies reported the binding of chloroquine and hydroxychloroquine to Mpro.	Chloroquine	58-69	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	96-100
33918301-8	2021	Furthermore, we uncovered the underlying mechanism and showed that glycyrrhizin blocks the viral replication by inhibiting the viral main protease Mpro that is essential for viral replication.	Glycyrrhizic Acid	67-79	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	147-151
33526965-7	2021	We have identified ZINC02123811 (1-(3-(2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl)propanoyl)piperidine-4-carboxamide), a natural compound bearing appreciable affinity, efficiency, and specificity towards the binding pocket of SARS-CoV-2 Mpro.	zinc02123811	19-31	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	252-256
33526965-7	2021	We have identified ZINC02123811 (1-(3-(2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl)propanoyl)piperidine-4-carboxamide), a natural compound bearing appreciable affinity, efficiency, and specificity towards the binding pocket of SARS-CoV-2 Mpro.	1-(3-(2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl)propanoyl)piperidine-4-carboxamide	33-131	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	252-256
33526965-9	2021	All-atom molecular dynamics (MD) simulations were performed to evaluate the conformational dynamics, stability and interaction mechanism of Mpro with ZINC02123811.	zinc02123811	150-162	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	140-144
33526965-10	2021	MD simulation results indicated that Mpro with ZINC02123811 forms a stable complex throughout the trajectory of 100 ns.	zinc02123811	47-59	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	37-41
33526965-11	2021	These findings suggest that ZINC02123811 may be further exploited as a promising scaffold for the development of potential inhibitors of SARS-CoV-2 Mpro to address COVID-19.	zinc02123811	28-40	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	148-152
33781188-13	2021	Furthermore, one of these studies reported the binding of chloroquine and hydroxychloroquine to Mpro.	Hydroxychloroquine	74-92	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	96-100
33071352-5	2021	More than fifty NPs were screened for the target and one terpenoid (T3) from marine sponge Cacospongia mycofijiensis shows excellent SARS CoV-2 Mpro inhibitory activity in comparison with known peptide based inhibitors.	Terpenes	57-66	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	144-148
33602867-3	2021	We designed and synthesized 32 new bicycloproline-containing Mpro inhibitors derived from either Boceprevir or Telaprevir, both of which are approved antivirals.	bicycloproline	35-49	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	61-65
33602867-3	2021	We designed and synthesized 32 new bicycloproline-containing Mpro inhibitors derived from either Boceprevir or Telaprevir, both of which are approved antivirals.	N-(3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl)-3-(2-((((1,1-dimethylethyl)amino)carbonyl)amino)-3,3-dimethyl-1-oxobutyl)-6,6-dimethyl-3-azabicyclo(3.1.0)hexan-2-carboxamide	97-107	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	61-65
33602867-3	2021	We designed and synthesized 32 new bicycloproline-containing Mpro inhibitors derived from either Boceprevir or Telaprevir, both of which are approved antivirals.	telaprevir	111-121	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	61-65
33786375-1	2021	Starting from our previous finding of 14 known drugs as inhibitors of the main protease (Mpro) of SARS-CoV-2, the virus responsible for COVID-19, we have redesigned the weak hit perampanel to yield multiple noncovalent, nonpeptidic inhibitors with ca.	perampanel	178-188	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	89-93
33711090-9	2021	Here, we perform rigorous alchemical absolute binding free energy calculations and QM/MM calculations to give insight into the total binding energy of two recently crystallized inhibitors of SARS-CoV-2 Mpro, namely, N3 and alpha-ketoamide 13b.	alpha-ketoamide	223-238	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	202-206
33711090-12	2021	The N3 inhibitor has more favourable non-covalent interactions, particularly hydrogen bonding, in the binding site of the Mpro than the alpha-ketoamide inhibitor.	Hydrogen	77-85	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	122-126
33711090-12	2021	The N3 inhibitor has more favourable non-covalent interactions, particularly hydrogen bonding, in the binding site of the Mpro than the alpha-ketoamide inhibitor.	alpha-ketoamide	136-151	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	122-126
33734021-7	2021	The drugs predicted to bind the SARS-CoV-2 Mpro included the protease inhibitors atazanavir and indinavir.	Atazanavir Sulfate	81-91	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	43-47
33734021-7	2021	The drugs predicted to bind the SARS-CoV-2 Mpro included the protease inhibitors atazanavir and indinavir.	Indinavir	96-105	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	43-47
33715595-5	2021	Among the 70 tea bioactives screened, theaflavin 3,3"-di-gallate (TF3), Procyanidin B2 and Theaflavin 3-gallate (TF2a) exhibited highest binding affinities towards RdRp, 3CLpro/Mpro and PLpro targets of SARS-CoV-2 with low docking scores of -14.92, -11.68 and -10.90 kcal/mol, respectively.	theaflavin-3,3'-digallate	38-64	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	177-181
33719855-5	2021	Three flavonoids isorhamnetin (1), kaempferol (2) and apigenin (3) showed good binding affinity, stable protein-ligand complexes throughout the simulation time, high binding energy and similar binding poses in comparison with known SARS-CoV-2 Mpro inhibitor baicalein.	Flavonoids	6-16	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	243-247
33719855-5	2021	Three flavonoids isorhamnetin (1), kaempferol (2) and apigenin (3) showed good binding affinity, stable protein-ligand complexes throughout the simulation time, high binding energy and similar binding poses in comparison with known SARS-CoV-2 Mpro inhibitor baicalein.	3-methylquercetin	17-29	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	243-247
33719855-5	2021	Three flavonoids isorhamnetin (1), kaempferol (2) and apigenin (3) showed good binding affinity, stable protein-ligand complexes throughout the simulation time, high binding energy and similar binding poses in comparison with known SARS-CoV-2 Mpro inhibitor baicalein.	kaempferol	35-45	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	243-247
33719855-5	2021	Three flavonoids isorhamnetin (1), kaempferol (2) and apigenin (3) showed good binding affinity, stable protein-ligand complexes throughout the simulation time, high binding energy and similar binding poses in comparison with known SARS-CoV-2 Mpro inhibitor baicalein.	Apigenin	54-62	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	243-247
33715595-5	2021	Among the 70 tea bioactives screened, theaflavin 3,3"-di-gallate (TF3), Procyanidin B2 and Theaflavin 3-gallate (TF2a) exhibited highest binding affinities towards RdRp, 3CLpro/Mpro and PLpro targets of SARS-CoV-2 with low docking scores of -14.92, -11.68 and -10.90 kcal/mol, respectively.	theaflavin-3,3'-digallate	66-69	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	177-181
33715595-5	2021	Among the 70 tea bioactives screened, theaflavin 3,3"-di-gallate (TF3), Procyanidin B2 and Theaflavin 3-gallate (TF2a) exhibited highest binding affinities towards RdRp, 3CLpro/Mpro and PLpro targets of SARS-CoV-2 with low docking scores of -14.92, -11.68 and -10.90 kcal/mol, respectively.	procyanidin B2	72-86	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	177-181
33715595-5	2021	Among the 70 tea bioactives screened, theaflavin 3,3"-di-gallate (TF3), Procyanidin B2 and Theaflavin 3-gallate (TF2a) exhibited highest binding affinities towards RdRp, 3CLpro/Mpro and PLpro targets of SARS-CoV-2 with low docking scores of -14.92, -11.68 and -10.90 kcal/mol, respectively.	Theaflavin 3-gallate	91-111	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	177-181
33418248-10	2021	This study revealed that cilostazol is a promising drug against COVID-19 by inhibiting both main protease (Mpro) and Spike glycoprotein, reinforcing its use as a promising therapeutic approach for COVID-19.	Cilostazol	25-35	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	107-111
33682632-5	2021	This study evaluates a few selective herbal compounds like glucoraphanin, vitexin, niazinin, etc., as a potential inhibitor of the spike protein and 3-chymotrypsin-like protease (3CLpro) or main protease (Mpro) of SARS-COV-2 through in-silico virtual studies such as molecular docking, target analysis, toxicity prediction and ADME prediction and supported by a Molecular-Dynamic simulation.	glucoraphanin	59-72	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	205-209
33682632-5	2021	This study evaluates a few selective herbal compounds like glucoraphanin, vitexin, niazinin, etc., as a potential inhibitor of the spike protein and 3-chymotrypsin-like protease (3CLpro) or main protease (Mpro) of SARS-COV-2 through in-silico virtual studies such as molecular docking, target analysis, toxicity prediction and ADME prediction and supported by a Molecular-Dynamic simulation.	vitexin	74-81	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	205-209
33682632-5	2021	This study evaluates a few selective herbal compounds like glucoraphanin, vitexin, niazinin, etc., as a potential inhibitor of the spike protein and 3-chymotrypsin-like protease (3CLpro) or main protease (Mpro) of SARS-COV-2 through in-silico virtual studies such as molecular docking, target analysis, toxicity prediction and ADME prediction and supported by a Molecular-Dynamic simulation.	Niazinin	83-91	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	205-209
33643762-0	2021	Cordifolioside: potent inhibitor against Mpro of SARS-CoV-2 and immunomodulatory through human TGF-beta and TNF-alpha.	cordifolioside	0-14	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	41-45
33643762-5	2021	Furthermore, the bioactive compounds such as cordifolioside, berberine, and magnoflorine were appraised as human immunomodulatory and potent inhibitor against Main Protease (Mpro) of SARS-CoV-2 through multiple docking strategies.	cordifolioside	45-59	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	174-178
33643762-5	2021	Furthermore, the bioactive compounds such as cordifolioside, berberine, and magnoflorine were appraised as human immunomodulatory and potent inhibitor against Main Protease (Mpro) of SARS-CoV-2 through multiple docking strategies.	Berberine	61-70	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	174-178
33643762-5	2021	Furthermore, the bioactive compounds such as cordifolioside, berberine, and magnoflorine were appraised as human immunomodulatory and potent inhibitor against Main Protease (Mpro) of SARS-CoV-2 through multiple docking strategies.	magnoflorine	76-88	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	174-178
33643762-6	2021	Cordifolioside formed six stable H-bonds with His41, Ser144, Cys145, His163, His164, and Glu166 of Mpro of SARS-CoV-2, which displayed a significant role in the viral replication/transcription during infection acting towards the common conserved binding cleft among all strains of coronavirus.	cordifolioside	0-14	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	99-103
33360831-8	2021	Furthermore, binding free energy calculations suggested the community-acquired bacterial pneumonia drug ceftaroline fosamil and the hepatitis C virus (HCV) protease inhibitor telaprevir are potent inhibitors against Mpro.	T 91825	104-115	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	216-220
33360831-8	2021	Furthermore, binding free energy calculations suggested the community-acquired bacterial pneumonia drug ceftaroline fosamil and the hepatitis C virus (HCV) protease inhibitor telaprevir are potent inhibitors against Mpro.	fosamil	116-123	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	216-220
33360831-8	2021	Furthermore, binding free energy calculations suggested the community-acquired bacterial pneumonia drug ceftaroline fosamil and the hepatitis C virus (HCV) protease inhibitor telaprevir are potent inhibitors against Mpro.	telaprevir	175-185	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	216-220
33360831-10	2021	Telaprevir has potential side effects, but its derivatives have good pharmacokinetic properties and are suggested to bind Mpro.	telaprevir	0-10	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	122-126
33360831-11	2021	We suggest the telaprevir derivatives and ceftaroline fosamil bind tightly with SARS-CoV-2 Mpro and should be validated through preclinical testing.	telaprevir	15-25	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	91-95
33360831-11	2021	We suggest the telaprevir derivatives and ceftaroline fosamil bind tightly with SARS-CoV-2 Mpro and should be validated through preclinical testing.	T 91825	42-53	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	91-95
33360831-11	2021	We suggest the telaprevir derivatives and ceftaroline fosamil bind tightly with SARS-CoV-2 Mpro and should be validated through preclinical testing.	fosamil	54-61	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	91-95
33210826-6	2021	Interestingly, repaglinide, one of the six antidiabetic drugs employed the highest docking score for Mpro , was similar to a previously predicted active molecule-nelfinavir, which is a potential anti-HIV and anti-COVID-19 drug.	repaglinide	15-26	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	101-105
33210826-7	2021	Moreover, we found repaglinide shared similar docking pose and pharmacophores with reported ligand (N3 inhibitor) and nelfinavir, demonstrating that repaglinide would interact with Mpro in a similar way.	repaglinide	19-30	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	181-185
33210826-7	2021	Moreover, we found repaglinide shared similar docking pose and pharmacophores with reported ligand (N3 inhibitor) and nelfinavir, demonstrating that repaglinide would interact with Mpro in a similar way.	repaglinide	149-160	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	181-185
33390681-1	2021	In this study, we examined five previously synthesized compounds and checked their binding affinity towards the SARS-CoV-2 main protease (Mpro) by molecular docking study, and compared the data with three FDA approved drugs, i.e., Remdesivir, Ivermectine and Hydroxychlorochine.	Ivermectin	243-254	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	138-142
33390681-1	2021	In this study, we examined five previously synthesized compounds and checked their binding affinity towards the SARS-CoV-2 main protease (Mpro) by molecular docking study, and compared the data with three FDA approved drugs, i.e., Remdesivir, Ivermectine and Hydroxychlorochine.	hydroxychlorochine	259-277	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	138-142
33531790-10	2021	The bioinformatic analysis revealed a higher binding efficiency of CPT and its derivatives, toptecan and irinotecan against Mpro and RdRp.	toptecan	92-100	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	124-128
33531790-10	2021	The bioinformatic analysis revealed a higher binding efficiency of CPT and its derivatives, toptecan and irinotecan against Mpro and RdRp.	Irinotecan	105-115	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	124-128
33618628-2	2021	Therefore, we investigate the inhibitory activity of a group of dietary bioactive flavonoids against SARS-CoV-2 main protease (Mpro), which are identified as one of the potential targets in the drug discovery process of COVID-19.	Flavonoids	82-92	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	127-131
33520682-9	2021	Out of these four proteins, Mpro exhibited the strongest binding affinity with the least binding energy (-8.9 kcal/mol) and stabilized through hydrogen bonds with bond lengths ranging from 1.18 A to 3.17 A as well as hydrophobic interactions.	Hydrogen	143-151	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	28-32
33645457-5	2021	Current study, based on docking and extensive set of MD simulations, finds the combination of Elbasvir, Glecaprevir and Ritonavir to be a viable candidate for further experimental drug testing/pharmacophore design for Mpro.Communicated by Ramaswamy H. Sarma.	2-(pyrrolidin-2-yl)-5-(2-(4-(5-(pyrrolidin-2-yl)-1H-imidazol-2-yl)phenyl)benzofuran-5-yl)-1H-imidazole	94-102	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	218-222
33645457-5	2021	Current study, based on docking and extensive set of MD simulations, finds the combination of Elbasvir, Glecaprevir and Ritonavir to be a viable candidate for further experimental drug testing/pharmacophore design for Mpro.Communicated by Ramaswamy H. Sarma.	glecaprevir	104-115	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	218-222
33645457-5	2021	Current study, based on docking and extensive set of MD simulations, finds the combination of Elbasvir, Glecaprevir and Ritonavir to be a viable candidate for further experimental drug testing/pharmacophore design for Mpro.Communicated by Ramaswamy H. Sarma.	Ritonavir	120-129	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	218-222
33759690-10	2021	The results revealed that the two analogues of same scaffold, namely demethoxyguiaflavine and strychnoflavine, have potential against Mpro and can be validated through clinical studies.Communicated by Ramaswamy H. Sarma.	Demethoxyguiaflavine	69-89	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	134-138
33759690-10	2021	The results revealed that the two analogues of same scaffold, namely demethoxyguiaflavine and strychnoflavine, have potential against Mpro and can be validated through clinical studies.Communicated by Ramaswamy H. Sarma.	Strychnoflavine	94-109	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	134-138
33641023-0	2021	Structure-activity relationship (SAR) and molecular dynamics study of withaferin-A fragment derivatives as potential therapeutic lead against main protease (Mpro) of SARS-CoV-2.	withaferin A	70-82	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	157-161
33727943-8	2021	Results: The results show that all tested compounds of sumac provided good interaction with the main active site of SARS-CoV-2 Mpro, with better, lower molecular docking energy (kcal/mol) compared to the well-known drugs chloroquine and favipiravir (Avigan).	Chloroquine	221-232	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	127-131
33727943-8	2021	Results: The results show that all tested compounds of sumac provided good interaction with the main active site of SARS-CoV-2 Mpro, with better, lower molecular docking energy (kcal/mol) compared to the well-known drugs chloroquine and favipiravir (Avigan).	favipiravir	237-248	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	127-131
33654345-8	2022	The best affinity and interactions of Akuammicine N-Oxide (from Alstonia scholaris) towards the Mpro with binding energy (AutoDock Vina) of -8.4 kcal/mol and Discovery studio of Libdock score of 147.92 kcal/mol.	Akuammicine N-oxide	38-57	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	96-100
33654345-9	2022	Further, molecular dynamics simulations with MM-GBSA were also performed for Mpro- Akuammicine N-Oxide docked complex to identify the stability, specific interaction between the enzyme and the ligand.	Akuammicine N-oxide	83-102	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	77-81
33654345-10	2022	Akuammicine N-Oxide is strongly formed h-bonds with crucial Mpro residues, Cys145, and His164.	akuammicine	0-11	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	60-64
33654345-10	2022	Akuammicine N-Oxide is strongly formed h-bonds with crucial Mpro residues, Cys145, and His164.	n-oxide	12-19	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	60-64
33654345-11	2022	Conclusion: The results provide lead that, the presence of Mpro- Akuammicine N-Oxide with highest Mpro binding energy along with other 34 chemical compounds having similar activity as part of AYUSH-64 make it a suitable candidate for repurposing to management of COVID-19 by further validating through experimental, clinical studies.	Akuammicine N-oxide	65-84	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	59-63
33654345-11	2022	Conclusion: The results provide lead that, the presence of Mpro- Akuammicine N-Oxide with highest Mpro binding energy along with other 34 chemical compounds having similar activity as part of AYUSH-64 make it a suitable candidate for repurposing to management of COVID-19 by further validating through experimental, clinical studies.	Akuammicine N-oxide	65-84	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	98-102
33618628-3	2021	After the initial virtual screening of a number of bioactive flavonoids, the binding affinity of three compounds - Naringin, Naringenin and Amentoflavone - at the active site of Mpro was investigated through MD Simulations, MM-PBSA and DFT Binding Energy calculations.	Flavonoids	61-71	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	178-182
33618628-3	2021	After the initial virtual screening of a number of bioactive flavonoids, the binding affinity of three compounds - Naringin, Naringenin and Amentoflavone - at the active site of Mpro was investigated through MD Simulations, MM-PBSA and DFT Binding Energy calculations.	naringin	115-123	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	178-182
33618628-3	2021	After the initial virtual screening of a number of bioactive flavonoids, the binding affinity of three compounds - Naringin, Naringenin and Amentoflavone - at the active site of Mpro was investigated through MD Simulations, MM-PBSA and DFT Binding Energy calculations.	naringenin	125-135	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	178-182
33618628-3	2021	After the initial virtual screening of a number of bioactive flavonoids, the binding affinity of three compounds - Naringin, Naringenin and Amentoflavone - at the active site of Mpro was investigated through MD Simulations, MM-PBSA and DFT Binding Energy calculations.	amentoflavone	140-153	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	178-182
33671652-4	2021	Peptides of five to six amino acids with a basic amnio acid in the head, acidic amnio acid in the neck, hydrophobicity group in the middle, and basic amino acids in the tail showed higher binding to COVID-19 virus main protease (Mpro), while those with basic amino acids and acidic amino acids in the two sides and aromatic amino acids in the middle might have stronger interaction with COVID-19 virus RNA-dependent RNA polymerase (RdRp).	Amino Acids, Basic	144-161	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	229-233
33618628-3	2021	After the initial virtual screening of a number of bioactive flavonoids, the binding affinity of three compounds - Naringin, Naringenin and Amentoflavone - at the active site of Mpro was investigated through MD Simulations, MM-PBSA and DFT Binding Energy calculations.	poly(tetramethylene succinate-co-tetramethylene adipate)	227-231	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	178-182
33671652-4	2021	Peptides of five to six amino acids with a basic amnio acid in the head, acidic amnio acid in the neck, hydrophobicity group in the middle, and basic amino acids in the tail showed higher binding to COVID-19 virus main protease (Mpro), while those with basic amino acids and acidic amino acids in the two sides and aromatic amino acids in the middle might have stronger interaction with COVID-19 virus RNA-dependent RNA polymerase (RdRp).	Amino Acids, Acidic	275-293	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	229-233
33618628-4	2021	From the MD trajectory analysis, Amentoflavone and Naringin showed consistent protein-ligand interactions with the aminoacid residues of the active site domains of Mpro.	amentoflavone	33-46	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	164-168
33671652-4	2021	Peptides of five to six amino acids with a basic amnio acid in the head, acidic amnio acid in the neck, hydrophobicity group in the middle, and basic amino acids in the tail showed higher binding to COVID-19 virus main protease (Mpro), while those with basic amino acids and acidic amino acids in the two sides and aromatic amino acids in the middle might have stronger interaction with COVID-19 virus RNA-dependent RNA polymerase (RdRp).	Amino Acids, Aromatic	315-335	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	229-233
33618628-4	2021	From the MD trajectory analysis, Amentoflavone and Naringin showed consistent protein-ligand interactions with the aminoacid residues of the active site domains of Mpro.	naringin	51-59	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	164-168
33618628-6	2021	The MET165 residue of Mpro is identified as one of the key residue which contributed significantly to MM-PBSA binding energy through hydrophobic interactions.	mm-pbsa	102-109	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	22-26
33677227-0	2021	Docking-based virtual screening studies aiming at the covalent inhibition of SARS-CoV-2 MPro by targeting the cysteine 145.	Cysteine	110-118	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	88-92
33462575-0	2021	Mass spectrometry reveals potential of beta-lactams as SARS-CoV-2 Mpro inhibitors.	beta-Lactams	39-51	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	66-70
33462575-3	2021	The results reveal some beta-lactams, including penicillin esters, are active site reacting Mpro inhibitors, thus highlighting the potential of acylating agents for Mpro inhibition.	beta-Lactams	24-36	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	92-96
33462575-3	2021	The results reveal some beta-lactams, including penicillin esters, are active site reacting Mpro inhibitors, thus highlighting the potential of acylating agents for Mpro inhibition.	beta-Lactams	24-36	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	165-169
33462575-3	2021	The results reveal some beta-lactams, including penicillin esters, are active site reacting Mpro inhibitors, thus highlighting the potential of acylating agents for Mpro inhibition.	penicillin esters	48-65	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	92-96
33462575-3	2021	The results reveal some beta-lactams, including penicillin esters, are active site reacting Mpro inhibitors, thus highlighting the potential of acylating agents for Mpro inhibition.	penicillin esters	48-65	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	165-169
33583350-4	2021	Primarily, 10 anti-HIV protease inhibitor drugs and 10 phyto-flavonoids as ligands in molecular docking study against the putative target, the SARS-CoV-2-main protease (Mpro) ID: 6Y2E), as an essential enzyme in viral genome replication.	phyto-flavonoids	55-71	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	169-173
33457176-4	2021	Present study deals with in silico allosteric inhibition analysis of quercetin, against SARS-CoV-2-Mpro.	Quercetin	69-78	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	99-103
33672054-6	2021	Four natural products namely, Echinacoside, Quercetagetin 7-glucoside, Levan N, Inulin from chicory, and 1,3-Dicaffeoylquinic acid, revealed significant docking energy (>-10 kcal/mol) in the SARS-CoV-2 Mpro catalytic pocket via substantial intermolecular contacts formation against co-crystallized ligand (<-4 kcal/mol).	echinacoside	30-42	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	202-206
33672054-6	2021	Four natural products namely, Echinacoside, Quercetagetin 7-glucoside, Levan N, Inulin from chicory, and 1,3-Dicaffeoylquinic acid, revealed significant docking energy (>-10 kcal/mol) in the SARS-CoV-2 Mpro catalytic pocket via substantial intermolecular contacts formation against co-crystallized ligand (<-4 kcal/mol).	Quercetagetin 7-glucoside	44-69	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	202-206
33672054-6	2021	Four natural products namely, Echinacoside, Quercetagetin 7-glucoside, Levan N, Inulin from chicory, and 1,3-Dicaffeoylquinic acid, revealed significant docking energy (>-10 kcal/mol) in the SARS-CoV-2 Mpro catalytic pocket via substantial intermolecular contacts formation against co-crystallized ligand (<-4 kcal/mol).	levan n	71-78	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	202-206
33672054-6	2021	Four natural products namely, Echinacoside, Quercetagetin 7-glucoside, Levan N, Inulin from chicory, and 1,3-Dicaffeoylquinic acid, revealed significant docking energy (>-10 kcal/mol) in the SARS-CoV-2 Mpro catalytic pocket via substantial intermolecular contacts formation against co-crystallized ligand (<-4 kcal/mol).	1,3-dicaffeoylquinic acid	105-130	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	202-206
33570381-6	2021	This loss of potency is explained by the fact that our lead Mpro inhibitors are also potent inhibitors of host cell cysteine cathepsins.	Cysteine	116-124	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	60-64
33583350-6	2021	Perceptibly, the combined "anti-HIV drug and phyto-flavonoid" docking complex has actively interacted with eight strong H-bonds with stability, briefly elucidated through RMRD-, RMSF- Rg-plots and MM/PBSA-binding energy calculation during 100 ns than the individual against SARS-CoV-2-Mpro.	phyto-flavonoid	45-60	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	285-289
33583350-6	2021	Perceptibly, the combined "anti-HIV drug and phyto-flavonoid" docking complex has actively interacted with eight strong H-bonds with stability, briefly elucidated through RMRD-, RMSF- Rg-plots and MM/PBSA-binding energy calculation during 100 ns than the individual against SARS-CoV-2-Mpro.	poly(tetramethylene succinate-co-tetramethylene adipate)	200-204	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	285-289
33582935-8	2021	In the docking studies, RDV and GA exhibited superiority in binding with the crystal structure of Mpro over the other selected molecules in this study.	remdesivir	24-27	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	98-102
33582935-8	2021	In the docking studies, RDV and GA exhibited superiority in binding with the crystal structure of Mpro over the other selected molecules in this study.	Gallium	32-34	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	98-102
32963413-0	2021	Synthesis, Characterization and Computational Study on Potential Inhibitory Action of Novel Azo Imidazole Derivatives against COVID-19 Main Protease (Mpro: 6LU7).	azo imidazole	92-105	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	150-154
33359834-11	2021	Finally, since all residues in the tryptophan loop are identical in SARS-CoV and SARS-CoV-2, mutations that modulate domain-swapping may provide insights into the role of octameric Mpro in the early stage viral replication of both viruses.	Tryptophan	35-45	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	181-185
33457176-5	2021	Molecular docking of quercetin with Mpro revealed consistent binding of quercetin at a site other than active site in multiple runs, with the highest binding energy of - 8.31 kcal/mol, forming 6 H-bonds with residues Gln127, Cys128, Lys137, Asp289 and Glu290.	Quercetin	21-30	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	36-40
33457176-5	2021	Molecular docking of quercetin with Mpro revealed consistent binding of quercetin at a site other than active site in multiple runs, with the highest binding energy of - 8.31 kcal/mol, forming 6 H-bonds with residues Gln127, Cys128, Lys137, Asp289 and Glu290.	Quercetin	72-81	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	36-40
33457176-6	2021	Molecular dynamic simulation of 50 ns revealed high stability of Mpro-quercetin complex with RMSD values ranging from 0.1 to 0.25 nm.	Quercetin	70-79	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	65-69
33457176-7	2021	Moreover, native-Mpro and Mpro-quercetin complex conformations extracted at different time points from simulation trajectories were subjected to active site-specific docking with modelled substrate peptide (AVLQSGFR) by ZDOCK server.	Quercetin	31-40	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	26-30
33457176-9	2021	While substrate peptide remained intact when docked with Mpro-quercetin complex, also the binding energy of peptide reduced from 785 to 86 from 1 to 50 ns as quercetin induced alterations in the active site cavity reducing its affinity for the substrate.	Quercetin	62-71	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	57-61
33457176-9	2021	While substrate peptide remained intact when docked with Mpro-quercetin complex, also the binding energy of peptide reduced from 785 to 86 from 1 to 50 ns as quercetin induced alterations in the active site cavity reducing its affinity for the substrate.	Quercetin	158-167	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	57-61
33457176-11	2021	Hence, quercetin displayed effective allosteric inhibition potential against SARS-CoV-2 Mpro, and can be developed into an efficient treatment for COVID-19.	Quercetin	7-16	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	88-92
33510133-2	2021	Here, we characterize two small-molecule-compounds, named GRL-1720 and 5h, containing an indoline and indole moiety, respectively, which target the SARS-CoV-2 main protease (Mpro).	indoline	89-97	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	174-178
33278462-4	2021	The 2-pyridone scaffold was previously identified as a possible key pharmacophore to inhibit SARS-CoV-2 Mpro.	2-hydroxypyridine	4-14	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	104-108
33278462-7	2021	An in silico methodology using AutoDock was employed to predict the binding energies and inhibition constants (Ki values) for each 2-pyridone-containing compound with SARS-CoV-2 Mpro.	2-hydroxypyridine	131-141	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	178-182
33278462-9	2021	All compounds investigated bound to the active site of SARS-CoV-2 Mpro, close to the catalytic dyad (His-41 and Cys-145).	Histidine	101-104	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	66-70
33278462-9	2021	All compounds investigated bound to the active site of SARS-CoV-2 Mpro, close to the catalytic dyad (His-41 and Cys-145).	Cysteine	112-115	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	66-70
33278462-13	2021	This work has identified 2-pyridone natural products with calculated potent inhibitory activity against SARS-CoV-2 Mpro and with desirable drug-like properties, which may lead to the rapid discovery of a treatment for COVID-19.	2-hydroxypyridine	25-35	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	115-119
32737681-5	2021	From the screening of approved drug library, three antiviral agents ritonavir, nelfinavir and saquinavir were predicted to be the most potent Mpro inhibitors.	Ritonavir	68-77	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	142-146
32737681-5	2021	From the screening of approved drug library, three antiviral agents ritonavir, nelfinavir and saquinavir were predicted to be the most potent Mpro inhibitors.	Nelfinavir	79-89	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	142-146
32737681-5	2021	From the screening of approved drug library, three antiviral agents ritonavir, nelfinavir and saquinavir were predicted to be the most potent Mpro inhibitors.	Saquinavir	94-104	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	142-146
33510133-2	2021	Here, we characterize two small-molecule-compounds, named GRL-1720 and 5h, containing an indoline and indole moiety, respectively, which target the SARS-CoV-2 main protease (Mpro).	indole	102-108	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	174-178
33510133-6	2021	Additional X-ray structural analysis show that 5h forms a covalent bond with Mpro and makes polar interactions with multiple active site amino acid residues.	5h	47-49	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	77-81
33510133-7	2021	The present data suggest that 5h might serve as a lead Mpro inhibitor for the development of therapeutics for SARS-CoV-2 infection.	5h	30-32	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	55-59
33492492-8	2021	RESULTS: 4-O-(6-galloylglucoside) gave binding energy values of - 8.4, - 6.8, - 8.9, - 9.1, and - 7.5 kcal/mol against Mpro, nsp3, nsp12, nsp13, and nsp15 respectively.	4-o-(6-galloylglucoside	9-32	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	119-123
33504301-0	2021	Phenylbenzopyrone of flavonoids as a potential scaffold to prevent SARS-CoV-2 replication by inhibiting its MPRO main protease.	phenylbenzopyrone	0-17	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	108-112
33504301-0	2021	Phenylbenzopyrone of flavonoids as a potential scaffold to prevent SARS-CoV-2 replication by inhibiting its MPRO main protease.	Flavonoids	21-31	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	108-112
33542917-8	2020	The results are indicative of better potential of solanine, acetoside, and rutin, as Mpro and spike glycoprotein RBD dual inhibitors.	Rutin	75-80	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	85-89
33387885-6	2021	Therefore, it was observed that, regarding the interactions of chalcones with Main protease (Mpro), the chalcone N-(4"[(2E)-3-(4-flurophenyl)-1-(phenyl)prop-2-en-1-one]) acetamide (PAAPF) has the potential for coupling in the same region as the natural inhibitor FJC through strong hydrogen bonding.	Chalcones	63-72	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	93-97
33387885-6	2021	Therefore, it was observed that, regarding the interactions of chalcones with Main protease (Mpro), the chalcone N-(4"[(2E)-3-(4-flurophenyl)-1-(phenyl)prop-2-en-1-one]) acetamide (PAAPF) has the potential for coupling in the same region as the natural inhibitor FJC through strong hydrogen bonding.	chalcone n-(4"[(2e)-3-(4-flurophenyl)-1-(phenyl)prop-2-en-1-one]) acetamide	104-179	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	93-97
33387885-6	2021	Therefore, it was observed that, regarding the interactions of chalcones with Main protease (Mpro), the chalcone N-(4"[(2E)-3-(4-flurophenyl)-1-(phenyl)prop-2-en-1-one]) acetamide (PAAPF) has the potential for coupling in the same region as the natural inhibitor FJC through strong hydrogen bonding.	paapf	181-186	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	93-97
33387885-6	2021	Therefore, it was observed that, regarding the interactions of chalcones with Main protease (Mpro), the chalcone N-(4"[(2E)-3-(4-flurophenyl)-1-(phenyl)prop-2-en-1-one]) acetamide (PAAPF) has the potential for coupling in the same region as the natural inhibitor FJC through strong hydrogen bonding.	Hydrogen	282-290	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	93-97
33503819-3	2021	The Main protease (Mpro) is the focus of extensive structure-based drug design efforts which are mostly covalent inhibitors targeting the catalytic cysteine.	Cysteine	148-156	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	19-23
33503819-4	2021	ML188 is a non-covalent inhibitor designed to target SARS-CoV-1 Mpro, and provides an initial scaffold for the creation of effective pan-coronavirus inhibitors.	ML188	0-5	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	64-68
33503819-5	2021	In the current study, we found that ML188 inhibits SARS-CoV-2 Mpro at 2.5 microM, which is more potent than against SAR-CoV-1 Mpro.	ML188	36-41	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	62-66
33503819-5	2021	In the current study, we found that ML188 inhibits SARS-CoV-2 Mpro at 2.5 microM, which is more potent than against SAR-CoV-1 Mpro.	ML188	36-41	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	126-130
33542917-8	2020	The results are indicative of better potential of solanine, acetoside, and rutin, as Mpro and spike glycoprotein RBD dual inhibitors.	Solanine	50-58	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	85-89
33542917-9	2020	Acetoside and curcumin were found to inhibit Mpro covalently.	acteoside	0-9	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	45-49
33542917-9	2020	Acetoside and curcumin were found to inhibit Mpro covalently.	Curcumin	14-22	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	45-49
33842834-6	2021	Our computational studies identified six novel ligands as potential inhibitors against SARS-CoV-2, including antiemetics rolapitant and ondansetron for Mpro; labetalol and levomefolic acid for PLpro; and leucal and antifungal natamycin for RdRp.	Ondansetron	136-147	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	152-156
33223560-4	2021	Lurasidone and its derivatives displayed substantial binding affinity against five proteins (Mpro, PLpro, Spro, helicase and RdRp).	Lurasidone Hydrochloride	0-10	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	93-97
33842834-8	2021	The results of our analysis with some other suggested drugs indicated that chloroquine and hydroxychloroquine had high binding energy (low inhibitory effect) with all three proteins-Mpro, PLpro, and RdRp.	Chloroquine	75-86	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	182-186
33842834-8	2021	The results of our analysis with some other suggested drugs indicated that chloroquine and hydroxychloroquine had high binding energy (low inhibitory effect) with all three proteins-Mpro, PLpro, and RdRp.	Hydroxychloroquine	91-109	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	182-186
33446077-7	2021	The active chemical constituents exhibited good docking scores, and interacts with binding site residues of Mpro by forming hydrogen bond and hydrophobic interactions.	Hydrogen	124-132	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	108-112
32834115-5	2021	Our Structural and physico-chemical interpretation (SPCI) analysis suggested that heterocyclic nucleus like diazole, furan and pyridine have clear positive contribution while, thiophen, thiazole and pyrimidine may exhibit negative contribution to the SARS-CoV Mpro inhibition.	diazole	108-115	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	260-264
32834115-5	2021	Our Structural and physico-chemical interpretation (SPCI) analysis suggested that heterocyclic nucleus like diazole, furan and pyridine have clear positive contribution while, thiophen, thiazole and pyrimidine may exhibit negative contribution to the SARS-CoV Mpro inhibition.	furan	117-122	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	260-264
33490110-10	2020	MD of DMO-Mpro complex proved its stability as the RMSD converged at 1.6 A.	demethyloleuropein	6-9	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	10-14
32834115-5	2021	Our Structural and physico-chemical interpretation (SPCI) analysis suggested that heterocyclic nucleus like diazole, furan and pyridine have clear positive contribution while, thiophen, thiazole and pyrimidine may exhibit negative contribution to the SARS-CoV Mpro inhibition.	pyridine	127-135	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	260-264
32834115-5	2021	Our Structural and physico-chemical interpretation (SPCI) analysis suggested that heterocyclic nucleus like diazole, furan and pyridine have clear positive contribution while, thiophen, thiazole and pyrimidine may exhibit negative contribution to the SARS-CoV Mpro inhibition.	Thiophenes	176-184	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	260-264
32834115-5	2021	Our Structural and physico-chemical interpretation (SPCI) analysis suggested that heterocyclic nucleus like diazole, furan and pyridine have clear positive contribution while, thiophen, thiazole and pyrimidine may exhibit negative contribution to the SARS-CoV Mpro inhibition.	Thiazoles	186-194	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	260-264
32834115-5	2021	Our Structural and physico-chemical interpretation (SPCI) analysis suggested that heterocyclic nucleus like diazole, furan and pyridine have clear positive contribution while, thiophen, thiazole and pyrimidine may exhibit negative contribution to the SARS-CoV Mpro inhibition.	pyrimidine	199-209	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	260-264
32904625-0	2021	Exploration of inhibitory action of Azo imidazole derivatives against COVID-19 main protease (Mpro): A computational study.	azo imidazole	36-49	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	94-98
32904625-3	2021	The result of the docking of L1-L4 showed a significant inhibitory action against the Main protease (Mpro) of SARS-CoV-2 and the binding energy (DeltaG) values of the ligands (L1-L4) against the protein 6LU7 have found to be -7.7 Kcal/mole (L1), -7.0 Kcal/mole (L2), -7.9 Kcal/mole (L3), and -7.9 Kcal/mole (L4).The efficiency of the ligands has been compared with the FDA approved and clinically trial drugs such as remdesivir, Chloroquin and Hydroxychloroquin and native ligand N3 of main protease 6LU7 to ascertain the inhibitory potential of the studied ligands (L1-L4) against the protein 6LU7.	remdesivir	417-427	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	101-105
33413032-0	2021	Identification of potential SARS-CoV-2 Mpro inhibitors integrating molecular docking and water thermodynamics.	Water	89-94	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	39-43
33420186-11	2021	Binding energies revealed that compound ABBV-744 binds to the Mpro with strong affinity (DeltaGbind -45.43 kcal/mol), and the complex is more stable in comparison with other protein-ligand complexes.	abbv	40-44	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	62-66
33490110-11	2020	Analysis of interactions during MD confirmed the interaction of Cys145 of Mpro with DMO and, thus, its inhibition.	demethyloleuropein	84-87	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	74-78
33490110-13	2020	Molecular docking and dynamics of inhibition of the S protein and Mpro by NZO and DMO correlated well.	Nocodazole	74-77	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	66-70
33490110-13	2020	Molecular docking and dynamics of inhibition of the S protein and Mpro by NZO and DMO correlated well.	demethyloleuropein	82-85	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	66-70
33400086-10	2022	The crystal structural and docking results have shown that Ebselen, N3, TDZD-8 and alpha-ketoamide (13b) inhibitors can bind to the substrate-binding pocket of COVID-19 Mpro.	ebselen	59-66	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	169-173
33425648-0	2021	In silico investigation of saponins and tannins as potential inhibitors of SARS-CoV-2 main protease (Mpro).	Saponins	27-35	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	101-105
33425648-0	2021	In silico investigation of saponins and tannins as potential inhibitors of SARS-CoV-2 main protease (Mpro).	Tannins	40-47	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	101-105
33425648-3	2021	Isolated saponins and tannins were evaluated for antiviral activity against SARS-CoV-2 (Mpro) via Molecular Docking and it was observed that a handsome number of the phytochemicals had binding affinities much better than Remdesivir, Dexamethasone, and N3 inhibitor which were used as the standards in this study.	Saponins	9-17	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	88-92
33425648-3	2021	Isolated saponins and tannins were evaluated for antiviral activity against SARS-CoV-2 (Mpro) via Molecular Docking and it was observed that a handsome number of the phytochemicals had binding affinities much better than Remdesivir, Dexamethasone, and N3 inhibitor which were used as the standards in this study.	Tannins	22-29	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	88-92
33387249-7	2021	MM-GBSA calculations demonstrated promising binding affinities of TMC-310911 and ritonavir towards SARS-CoV-2 Mpro, with binding energy values of - 52.8 and - 49.4 kcal/mol, respectively.	tmc	66-69	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	110-114
33387249-7	2021	MM-GBSA calculations demonstrated promising binding affinities of TMC-310911 and ritonavir towards SARS-CoV-2 Mpro, with binding energy values of - 52.8 and - 49.4 kcal/mol, respectively.	Ritonavir	81-90	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	110-114
33387249-8	2021	Surpass potentialities of TMC-310911 and ritonavir are returned to their capabilities of forming multiple hydrogen bonds with the proximal amino acids inside Mpro"s binding site.	tmc	26-29	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	158-162
33387249-8	2021	Surpass potentialities of TMC-310911 and ritonavir are returned to their capabilities of forming multiple hydrogen bonds with the proximal amino acids inside Mpro"s binding site.	Ritonavir	41-50	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	158-162
33387249-8	2021	Surpass potentialities of TMC-310911 and ritonavir are returned to their capabilities of forming multiple hydrogen bonds with the proximal amino acids inside Mpro"s binding site.	Hydrogen	106-114	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	158-162
33387249-9	2021	Structural and energetic analyses involving root-mean-square deviation, binding energy per-frame, center-of-mass distance, and hydrogen bond length demonstrated the stability of TMC-310911 and ritonavir inside the Mpro"s active site over the 50 ns MD simulation.	tmc	178-181	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	214-218
33387249-9	2021	Structural and energetic analyses involving root-mean-square deviation, binding energy per-frame, center-of-mass distance, and hydrogen bond length demonstrated the stability of TMC-310911 and ritonavir inside the Mpro"s active site over the 50 ns MD simulation.	Ritonavir	193-202	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	214-218
33459192-3	2021	Here, we evaluated whether the anti-inflammatory drug Ibuprofen, may act as a potential SARS-CoV-2 Mpro inhibitor, using an in silico study.	Ibuprofen	54-63	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	99-103
33459192-4	2021	From molecular dynamics (MD) simulations, we also evaluated the influence of ionic strength on the affinity and stability of the Ibuprofen-Mpro complexes.	Ibuprofen	129-138	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	139-143
33459192-9	2021	In this context, the results suggest that the condition 2 (0.25 NaCl) bind more tightly the Ibuprofen to Mpro than the others conditions.	Sodium Chloride	64-68	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	105-109
33459192-9	2021	In this context, the results suggest that the condition 2 (0.25 NaCl) bind more tightly the Ibuprofen to Mpro than the others conditions.	Ibuprofen	92-101	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	105-109
33459192-11	2021	In conclusion, our findings allow us to propose that racemic mixtures of the Ibuprofen enantiomers might be a potential treatment option against SARS-CoV-2 Mpro.	Ibuprofen	77-86	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	156-160
33400086-10	2022	The crystal structural and docking results have shown that Ebselen, N3, TDZD-8 and alpha-ketoamide (13b) inhibitors can bind to the substrate-binding pocket of COVID-19 Mpro.	4-benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione	72-78	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	169-173
32962867-11	2021	Among the drugs, tipiracil and aprepitant interacted with the Mpro consistently, and they turned out to be most promising.	tipiracil	17-26	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	62-66
33400086-10	2022	The crystal structural and docking results have shown that Ebselen, N3, TDZD-8 and alpha-ketoamide (13b) inhibitors can bind to the substrate-binding pocket of COVID-19 Mpro.	alpha-ketoamide	83-98	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	169-173
33400086-10	2022	The crystal structural and docking results have shown that Ebselen, N3, TDZD-8 and alpha-ketoamide (13b) inhibitors can bind to the substrate-binding pocket of COVID-19 Mpro.	CHEMBL3741121	100-103	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	169-173
33363251-3	2021	Molecular docking studies for 15 flavonoids on the three SARS CoV-2 proteins, non-structural protein-15 Endoribonuclease (NSP15), the receptor-binding domain of spike protein (RBD of S protein), and main protease (Mpro/3CLpro) were performed and selected protein-ligand complexes were subjected to Molecular Dynamics simulations.	Flavonoids	33-43	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	214-218
33217661-2	2021	METHODS: We screened a set of novel classes of acridinediones molecules to efficiently bind and inhibit the activity of the SARS-CoV-2 by targeting the Mpro.	acridinediones	47-61	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	152-156
33217661-5	2021	RESULTS: The molecules DSPD-2 and DSPD-6 showed more favorable MM-PBSA interaction energies and were seated more deeply inside the binding pocket of Mpro than the topmost antiviral drug (Saquinavir).	Saquinavir	187-197	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	149-153
32807047-7	2021	From the overall observation, glycyrrhizic acid followed by isoliquiritin apioside demonstrated the best affinity towards Mpro representing the binding energy of -8.6 and -7.9 Kcal/mol respectively.	Glycyrrhizic Acid	30-47	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	122-126
32807047-7	2021	From the overall observation, glycyrrhizic acid followed by isoliquiritin apioside demonstrated the best affinity towards Mpro representing the binding energy of -8.6 and -7.9 Kcal/mol respectively.	isoliquiritin apioside	60-82	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	122-126
33728353-8	2021	Ursolic acid has the ability to modulate the activity of main protease (Mpro) that is essential for processing of SARS-CoV2 replicase-transcriptase machinery needed for viral replication and particle assembly.	ursolic acid	0-12	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	72-76
33320670-7	2020	Interestingly, a natural flavonoid binds SARS-CoV-2 Mpro in the close proximity to a conserved cysteine (Cys44), which is hyper-reactive according to the CpHMD titration.	Flavonoids	25-34	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	52-56
33405340-0	2021	QSAR Modeling of SARS-CoV Mpro Inhibitors Identifies Sufugolix, Cenicriviroc, Proglumetacin, and other Drugs as Candidates for Repurposing against SARS-CoV-2.	5-(N-benzyl-N-methylaminomethyl)-1--(2,6-difluorobenzyl)-6-(4-(3-methoxyureido)phenyl)-3-phenylthieno(2,3-d)pyrimidine-2,4(1H,3H)-dione	53-62	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	26-30
33405340-0	2021	QSAR Modeling of SARS-CoV Mpro Inhibitors Identifies Sufugolix, Cenicriviroc, Proglumetacin, and other Drugs as Candidates for Repurposing against SARS-CoV-2.	cenicriviroc	64-76	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	26-30
33405340-0	2021	QSAR Modeling of SARS-CoV Mpro Inhibitors Identifies Sufugolix, Cenicriviroc, Proglumetacin, and other Drugs as Candidates for Repurposing against SARS-CoV-2.	proglumetacin	78-91	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	26-30
33069124-0	2021	MEDT study of the 1,3-DC reaction of diazomethane with Psilostachyin and investigation about the interactions of some pyrazoline derivatives with protease (Mpro) of nCoV-2.	pyrazoline	118-128	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	156-160
33069124-10	2021	Finally, we investigate about the potential of inhibition of some pyrazoline compounds against COVID-19-Mpro by performing a molecular docking calculations.	pyrazoline	66-76	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	104-108
33320670-7	2020	Interestingly, a natural flavonoid binds SARS-CoV-2 Mpro in the close proximity to a conserved cysteine (Cys44), which is hyper-reactive according to the CpHMD titration.	Cysteine	95-103	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	52-56
32530282-10	2020	FEP results indicate that two natural compounds, cannabisin A and isoacteoside, and an HIV-1 PR inhibitor, darunavir, exhibit a large binding free energy to SARS-CoV-2 Mpro, which is larger than that of 13b, the most reliable SARS-CoV-2 Mpro inhibitor recently reported.	Cannabisin A	49-61	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	168-172
32530282-10	2020	FEP results indicate that two natural compounds, cannabisin A and isoacteoside, and an HIV-1 PR inhibitor, darunavir, exhibit a large binding free energy to SARS-CoV-2 Mpro, which is larger than that of 13b, the most reliable SARS-CoV-2 Mpro inhibitor recently reported.	Cannabisin A	49-61	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	237-241
32530282-10	2020	FEP results indicate that two natural compounds, cannabisin A and isoacteoside, and an HIV-1 PR inhibitor, darunavir, exhibit a large binding free energy to SARS-CoV-2 Mpro, which is larger than that of 13b, the most reliable SARS-CoV-2 Mpro inhibitor recently reported.	isoacteoside	66-78	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	168-172
32530282-10	2020	FEP results indicate that two natural compounds, cannabisin A and isoacteoside, and an HIV-1 PR inhibitor, darunavir, exhibit a large binding free energy to SARS-CoV-2 Mpro, which is larger than that of 13b, the most reliable SARS-CoV-2 Mpro inhibitor recently reported.	isoacteoside	66-78	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	237-241
32530282-10	2020	FEP results indicate that two natural compounds, cannabisin A and isoacteoside, and an HIV-1 PR inhibitor, darunavir, exhibit a large binding free energy to SARS-CoV-2 Mpro, which is larger than that of 13b, the most reliable SARS-CoV-2 Mpro inhibitor recently reported.	Darunavir	107-116	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	168-172
32530282-10	2020	FEP results indicate that two natural compounds, cannabisin A and isoacteoside, and an HIV-1 PR inhibitor, darunavir, exhibit a large binding free energy to SARS-CoV-2 Mpro, which is larger than that of 13b, the most reliable SARS-CoV-2 Mpro inhibitor recently reported.	Darunavir	107-116	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	237-241
32530282-13	2020	Replacing Glu166 by an alanine residue leads to ~2.0 kcal/mol decreases in the affinity of darunavir to SARS-CoV-2 Mpro.	Darunavir	91-100	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	115-119
33264025-6	2020	We showed that remdesivir binds to Mpro slightly weaker than to RdRp, and the corresponding inhibition constants, consistent with the experiment, fall to the muM range.	remdesivir	15-25	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	35-39
33425427-8	2020	Hesperidin, rhoifolin, pectolinarin, and nabiximols had about the same pose as nelfinavir but were better than chloroquine and hydroxychloroquine sulfate as Mpro inhibitors.	Hesperidin	0-10	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	157-161
33425427-8	2020	Hesperidin, rhoifolin, pectolinarin, and nabiximols had about the same pose as nelfinavir but were better than chloroquine and hydroxychloroquine sulfate as Mpro inhibitors.	pectolinarin	23-35	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	157-161
33398250-8	2020	We found that cobicistat is the most efficient inhibitor of Mpro both in silico and in vitro.	Cobicistat	14-24	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	60-64
33264025-7	2020	The binding mechanisms of remdesivir to two targets differ in that the electrostatic interaction is the main force in stabilizing the RdRp-remdesivir complex, while the van der Waals interaction dominates in the Mpro-remdesivir case.	remdesivir	26-36	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	212-216
33264025-7	2020	The binding mechanisms of remdesivir to two targets differ in that the electrostatic interaction is the main force in stabilizing the RdRp-remdesivir complex, while the van der Waals interaction dominates in the Mpro-remdesivir case.	remdesivir	139-149	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	212-216
33264025-7	2020	The binding mechanisms of remdesivir to two targets differ in that the electrostatic interaction is the main force in stabilizing the RdRp-remdesivir complex, while the van der Waals interaction dominates in the Mpro-remdesivir case.	remdesivir	139-149	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	212-216
33264025-8	2020	Our result indicates that remdesivir can target not only RdRp but also Mpro, which can be invoked to explain why this drug is effective in treating COVID-19.	remdesivir	26-36	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	71-75
32977949-4	2020	We herein demonstrate that both andrographolide and its fluorescent derivative, the nitrobenzoxadiazole-conjugated andrographolide (Andro- NBD), suppressed the main protease (Mpro) activities of 2019-nCoV and severe acute respiratory syndrome coronavirus (SARS-CoV).	andrographolide	32-47	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	175-179
33060199-2	2020	3CL Mpro possesses an unusual catalytic dyad composed of Cys145 and His41 residues.	3-CHLORO-1-PROPANOL	0-3	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	4-8
33060199-4	2020	Here, we present the room-temperature neutron structure of 3CL Mpro, which allowed direct determination of hydrogen atom positions and, hence, protonation states in the protease.	3-CHLORO-1-PROPANOL	59-62	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	63-67
33060199-4	2020	Here, we present the room-temperature neutron structure of 3CL Mpro, which allowed direct determination of hydrogen atom positions and, hence, protonation states in the protease.	Hydrogen	107-115	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	63-67
33302853-6	2021	Fiboflavin, an immunity booster, was found to inhibit both the Mpro and spike protein of SARS-CoV-2.	Dermadram	0-10	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	63-67
32977949-4	2020	We herein demonstrate that both andrographolide and its fluorescent derivative, the nitrobenzoxadiazole-conjugated andrographolide (Andro- NBD), suppressed the main protease (Mpro) activities of 2019-nCoV and severe acute respiratory syndrome coronavirus (SARS-CoV).	nitrobenzoxadiazole	84-103	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	175-179
32977949-4	2020	We herein demonstrate that both andrographolide and its fluorescent derivative, the nitrobenzoxadiazole-conjugated andrographolide (Andro- NBD), suppressed the main protease (Mpro) activities of 2019-nCoV and severe acute respiratory syndrome coronavirus (SARS-CoV).	andrographolide	115-130	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	175-179
32977949-4	2020	We herein demonstrate that both andrographolide and its fluorescent derivative, the nitrobenzoxadiazole-conjugated andrographolide (Andro- NBD), suppressed the main protease (Mpro) activities of 2019-nCoV and severe acute respiratory syndrome coronavirus (SARS-CoV).	andro- nbd	132-142	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	175-179
32977949-6	2020	Further mass spectrometry (MS) analysis suggests that andrographolide formed a covalent bond with the active site Cys145 of either 2019-nCoV Mpro or SARS-CoV Mpro.	andrographolide	54-69	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	141-145
32977949-6	2020	Further mass spectrometry (MS) analysis suggests that andrographolide formed a covalent bond with the active site Cys145 of either 2019-nCoV Mpro or SARS-CoV Mpro.	andrographolide	54-69	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	158-162
33300454-7	2020	Binding affinities and binding modes between the biflavonoids and Mpro enzyme suggest that all six biflavonoids exhibit possible interaction with the Mpro catalytic site (-19.47 to -27.04 kcal/mol).	Biflavonoids	49-61	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	150-154
33022567-3	2020	We report these two compounds (ZINC000621278586 and ZINC000621285995) as potent SARS-CoV-2 Mpro inhibitors with high affinity (<-9 kCal/mol) and less toxicity than Lopinavir and Nelfinavir positive controls.	Lopinavir	164-173	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	91-95
33300454-7	2020	Binding affinities and binding modes between the biflavonoids and Mpro enzyme suggest that all six biflavonoids exhibit possible interaction with the Mpro catalytic site (-19.47 to -27.04 kcal/mol).	Biflavonoids	99-111	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	66-70
33300454-7	2020	Binding affinities and binding modes between the biflavonoids and Mpro enzyme suggest that all six biflavonoids exhibit possible interaction with the Mpro catalytic site (-19.47 to -27.04 kcal/mol).	Biflavonoids	99-111	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	150-154
33300454-9	2020	Molecular dynamic simulations (100 ns) further revealed that these two biflavonoids complexes with the Mpro enzyme are highly stable and are of less conformational fluctuations.	Biflavonoids	71-83	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	103-107
33300454-11	2020	Altogether, our findings showed that these natural biflavonoids can be utilized as promising SARS-CoV-2 Mpro inhibitors and thus, the computational approach provides an initial footstep towards experimental studies in in vitro and in vivo, which is necessary for the therapeutic development of novel and safe drugs to control SARS-CoV-2.	Biflavonoids	51-63	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	104-108
33300454-13	2020	The molecular interactions and molecular dynamics displayed that all six biflavonoids bound with a good affinity to the same catalytic site of Mpro.	Biflavonoids	73-85	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	143-147
33300454-14	2020	The compound Amentoflavone has a strong binding affinity (-27.0441 kcal/mol) towards Mpro.	amentoflavone	13-26	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	85-89
33292085-5	2022	Previously, it has been shown experimentally that eight polyphenols derived from the root of Isatis indigotica show inhibitory effect on the cleavage/catalytic activity of the SARS CoV-1 Mpro.	Polyphenols	56-67	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	187-191
33292085-6	2022	But whether these polyphenols exhibit any inhibitory effect on SARS CoV-2 Mpro is unclear.	Polyphenols	18-29	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	74-78
33292085-8	2022	Polyphenols that qualified the pharmacological parameters (indigo, sinigrin, hesperetin and daidzein) and two well-known Mpro inhibitors (N3 and lopinavir) were subjected to molecular docking studies.	Lopinavir	145-154	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	121-125
33292085-10	2022	Sinigrin and hesperetin interacted with the two most important catalytic residues of Mpro (His41 and Cys145).	sinigrin	0-8	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	85-89
33292085-10	2022	Sinigrin and hesperetin interacted with the two most important catalytic residues of Mpro (His41 and Cys145).	hesperetin	13-23	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	85-89
33292085-11	2022	Molecular dynamics studies further revealed that these two Mpro-polyphenol complexes are more stable and experience less conformational fluctuations than Mpro-N3/lopinavir complex.	Polyphenols	64-74	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	59-63
33292085-11	2022	Molecular dynamics studies further revealed that these two Mpro-polyphenol complexes are more stable and experience less conformational fluctuations than Mpro-N3/lopinavir complex.	Lopinavir	162-171	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	59-63
33292085-12	2022	The Mpro-hesperetin complex was more compact and less expanded than Mpro-sinigrin complex.	sinigrin	73-81	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	4-8
33292085-12	2022	The Mpro-hesperetin complex was more compact and less expanded than Mpro-sinigrin complex.	sinigrin	73-81	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	68-72
33292085-14	2022	As a whole, our study revealed that these two polyphenols may be potent SARS CoV-2 Mpro inhibitors and may possibly be considered for COVID-19 treatment.	Polyphenols	46-57	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	83-87
33205654-6	2020	This protocol has been used in the calculations of the binding free energy of an alpha-ketoamide inhibitor of Mpro.	alpha-ketoamide	81-96	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	110-114
33415017-6	2020	Here we show that screening of these compounds identified tannic acid a potent inhibitor of both SARS-CoV-2 Mpro and TMPRSS2.	Tannins	58-69	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	108-112
33415017-7	2020	Molecular analysis demonstrated that tannic acid formed a thermodynamically stable complex with the two proteins at a KD of 1.1 mM for Mpro and 1.77 mM for TMPRSS2.	Tannins	37-48	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	135-139
33415017-8	2020	Tannic acid inhibited the activities of the two proteases with an IC50 of 13.4 mM for Mpro and 2.31 mM for TMPRSS2.	Tannins	0-11	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	86-90
33022567-3	2020	We report these two compounds (ZINC000621278586 and ZINC000621285995) as potent SARS-CoV-2 Mpro inhibitors with high affinity (<-9 kCal/mol) and less toxicity than Lopinavir and Nelfinavir positive controls.	Nelfinavir	178-188	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	91-95
32911432-6	2020	Here, our aim was to investigate small molecules, including lopinavir and ritonavir, alpha-ketoamide 13b, and ebselen, for their ability to interact with the Mpro.	Lopinavir	60-69	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	158-162
33181114-9	2020	Two alkaloids namely thalimonine and sophaline D showed potential activity to inhibit the Mpro but to confirm the claim further in-vitro studies are required.	3,4-methylenedeoxy-2,8,9-trimethoxypavinan	21-32	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	90-94
33181114-9	2020	Two alkaloids namely thalimonine and sophaline D showed potential activity to inhibit the Mpro but to confirm the claim further in-vitro studies are required.	sophaline	37-46	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	90-94
33137690-5	2020	The prototypical alpha-ketoamide 13b inhibitor was used as a control to guide selection of the top 30 compounds with respect to binding affinity to the Mpro active site.	alpha-ketoamide	17-32	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	152-156
33137690-7	2020	Molecular dynamics simulations demonstrated that hypericin (DeltaG = -18.6 and -19.3 kcal/mol), cyanidin-3-O-glucoside (DeltaG = -50.8 and -42.1 kcal/mol), and SRT2104 (DeltaG = -8.7 and -20.6 kcal/mol), formed stable interactions with the Mpro active site.	hypericin	49-58	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	240-244
33137690-8	2020	An enzyme-linked immunosorbent assay indicated that, albeit, not as potent as the covalent positive control (GC376), our leads inhibited the Mpro with activity in the micromolar range, and an order of effectiveness of hypericin and cyanidin-3-O-glucoside > SRT2104 > SRT1720.	hypericin	218-227	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	141-145
33137690-8	2020	An enzyme-linked immunosorbent assay indicated that, albeit, not as potent as the covalent positive control (GC376), our leads inhibited the Mpro with activity in the micromolar range, and an order of effectiveness of hypericin and cyanidin-3-O-glucoside > SRT2104 > SRT1720.	cyanidin-3-o-glucoside	232-254	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	141-145
32911432-6	2020	Here, our aim was to investigate small molecules, including lopinavir and ritonavir, alpha-ketoamide 13b, and ebselen, for their ability to interact with the Mpro.	alpha-ketoamide	85-100	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	158-162
32911432-6	2020	Here, our aim was to investigate small molecules, including lopinavir and ritonavir, alpha-ketoamide 13b, and ebselen, for their ability to interact with the Mpro.	ebselen	110-117	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	158-162
32920239-2	2020	The atomic structure of Mpro in complex with an alpha-ketoamide inhibitor (Lig13b) is available (PDB ID:6Y2G).	alpha-ketoamide	48-63	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	24-28
33168456-8	2020	RESULTS: Out of 65 FDA approved small molecule antiviral drugs screened, Raltegravir showed highest interaction energy value of -9 kcal/mol against Mpro of SARS-CoV-2 and Indinavir, Tipranavir, and Pibrentasvir exhibited a binding energy value of >=-8 kcal/mol.	Raltegravir Potassium	73-84	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	148-152
33168456-8	2020	RESULTS: Out of 65 FDA approved small molecule antiviral drugs screened, Raltegravir showed highest interaction energy value of -9 kcal/mol against Mpro of SARS-CoV-2 and Indinavir, Tipranavir, and Pibrentasvir exhibited a binding energy value of >=-8 kcal/mol.	tipranavir	182-192	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	148-152
33168456-8	2020	RESULTS: Out of 65 FDA approved small molecule antiviral drugs screened, Raltegravir showed highest interaction energy value of -9 kcal/mol against Mpro of SARS-CoV-2 and Indinavir, Tipranavir, and Pibrentasvir exhibited a binding energy value of >=-8 kcal/mol.	pibrentasvir	198-210	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	148-152
32920239-2	2020	The atomic structure of Mpro in complex with an alpha-ketoamide inhibitor (Lig13b) is available (PDB ID:6Y2G).	lig13b	75-81	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	24-28
33007575-3	2020	In order to identify a novel potent inhibitor, we performed blind docking studies on the main virus protease Mpro with eight approved drugs belonging to four pharmacological classes such as: anti-malarial, anti-bacterial, anti-infective and anti-histamine.	Histamine	246-255	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	109-113
33022569-2	2020	Under this scenario, the combination of two HIV-1 protease inhibitors, lopinavir and ritonavir, has attracted attention since they have been previously employed against the SARS-CoV main proteinase (Mpro) and exhibited some signs of effectiveness.	Lopinavir	71-80	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	199-203
33022569-2	2020	Under this scenario, the combination of two HIV-1 protease inhibitors, lopinavir and ritonavir, has attracted attention since they have been previously employed against the SARS-CoV main proteinase (Mpro) and exhibited some signs of effectiveness.	Ritonavir	85-94	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	199-203
33152262-5	2020	The enzyme active-site cavity reveals a high degree of malleability, allowing aldehyde leupeptin and hepatitis C clinical protease inhibitors (telaprevir, narlaprevir, and boceprevir) to bind and inhibit SARS-CoV-2 3CL Mpro.	Aldehydes	78-86	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	219-223
33022569-6	2020	Our study provides the structural and energetic basis of the inhibitory properties of lopinavir and ritonavir on SARS-CoV Mpro and SARS-CoV2 Mpro, allowing us to identify two FDA-approved drugs that can be used against SARS-CoV2 Mpro.	Lopinavir	86-95	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	122-126
33022569-6	2020	Our study provides the structural and energetic basis of the inhibitory properties of lopinavir and ritonavir on SARS-CoV Mpro and SARS-CoV2 Mpro, allowing us to identify two FDA-approved drugs that can be used against SARS-CoV2 Mpro.	Lopinavir	86-95	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	141-145
33022569-6	2020	Our study provides the structural and energetic basis of the inhibitory properties of lopinavir and ritonavir on SARS-CoV Mpro and SARS-CoV2 Mpro, allowing us to identify two FDA-approved drugs that can be used against SARS-CoV2 Mpro.	Lopinavir	86-95	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	141-145
33022569-6	2020	Our study provides the structural and energetic basis of the inhibitory properties of lopinavir and ritonavir on SARS-CoV Mpro and SARS-CoV2 Mpro, allowing us to identify two FDA-approved drugs that can be used against SARS-CoV2 Mpro.	Ritonavir	100-109	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	122-126
33022569-6	2020	Our study provides the structural and energetic basis of the inhibitory properties of lopinavir and ritonavir on SARS-CoV Mpro and SARS-CoV2 Mpro, allowing us to identify two FDA-approved drugs that can be used against SARS-CoV2 Mpro.	Ritonavir	100-109	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	141-145
33022569-6	2020	Our study provides the structural and energetic basis of the inhibitory properties of lopinavir and ritonavir on SARS-CoV Mpro and SARS-CoV2 Mpro, allowing us to identify two FDA-approved drugs that can be used against SARS-CoV2 Mpro.	Ritonavir	100-109	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	141-145
33011363-2	2020	Taking curcumin as a reference compound, we identified a new commercially available cyclohexanone compound, ZINC07333416 with binding energy (-8.72 kcal/mol) better than that of popularly devised anti-Covid-19 drugs like viral protease inhibitor Lopinavir, nucleoside analogue Remdesivir and the repurposed drug hydroxychloroquine when targeted to the active-site of SARS-CoV-2 Main protease (Mpro) through docking studies.	cyclohexanone	84-97	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	393-397
33011363-2	2020	Taking curcumin as a reference compound, we identified a new commercially available cyclohexanone compound, ZINC07333416 with binding energy (-8.72 kcal/mol) better than that of popularly devised anti-Covid-19 drugs like viral protease inhibitor Lopinavir, nucleoside analogue Remdesivir and the repurposed drug hydroxychloroquine when targeted to the active-site of SARS-CoV-2 Main protease (Mpro) through docking studies.	zinc07333416	108-120	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	393-397
33011363-3	2020	The ligand ZINC07333416 exhibits crucial interactions with major active site residues of SARS-CoV-2 Mpro viz.	zinc07333416	11-23	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	100-104
33063271-4	2020	METHODS: In silico molecular docking and molecular dynamics techniques were applied to assess the potential for ciprofloxacin and moxifloxacin interaction with COVID-19 Main Protease (Mpro).	Ciprofloxacin	112-125	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	184-188
33063271-4	2020	METHODS: In silico molecular docking and molecular dynamics techniques were applied to assess the potential for ciprofloxacin and moxifloxacin interaction with COVID-19 Main Protease (Mpro).	Moxifloxacin	130-142	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	184-188
33063271-10	2020	CONCLUSIONS: Here, we have demonstrated for the first time that ciprofloxacin and moxifloxacin may interact with COVID-19 Main Protease (Mpro).	Ciprofloxacin	64-77	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	137-141
33063271-10	2020	CONCLUSIONS: Here, we have demonstrated for the first time that ciprofloxacin and moxifloxacin may interact with COVID-19 Main Protease (Mpro).	Moxifloxacin	82-94	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	137-141
33152262-5	2020	The enzyme active-site cavity reveals a high degree of malleability, allowing aldehyde leupeptin and hepatitis C clinical protease inhibitors (telaprevir, narlaprevir, and boceprevir) to bind and inhibit SARS-CoV-2 3CL Mpro.	leupeptin	87-96	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	219-223
33152262-5	2020	The enzyme active-site cavity reveals a high degree of malleability, allowing aldehyde leupeptin and hepatitis C clinical protease inhibitors (telaprevir, narlaprevir, and boceprevir) to bind and inhibit SARS-CoV-2 3CL Mpro.	telaprevir	143-153	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	219-223
33152262-5	2020	The enzyme active-site cavity reveals a high degree of malleability, allowing aldehyde leupeptin and hepatitis C clinical protease inhibitors (telaprevir, narlaprevir, and boceprevir) to bind and inhibit SARS-CoV-2 3CL Mpro.	narlaprevir	155-166	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	219-223
33152262-5	2020	The enzyme active-site cavity reveals a high degree of malleability, allowing aldehyde leupeptin and hepatitis C clinical protease inhibitors (telaprevir, narlaprevir, and boceprevir) to bind and inhibit SARS-CoV-2 3CL Mpro.	N-(3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl)-3-(2-((((1,1-dimethylethyl)amino)carbonyl)amino)-3,3-dimethyl-1-oxobutyl)-6,6-dimethyl-3-azabicyclo(3.1.0)hexan-2-carboxamide	172-182	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	219-223
33251975-4	2022	Small molecules such as lopinavir and favipiravir significantly inhibit the activity of Mpro and RdRp in vitro.	Lopinavir	24-33	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	88-92
33251975-4	2022	Small molecules such as lopinavir and favipiravir significantly inhibit the activity of Mpro and RdRp in vitro.	favipiravir	38-49	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	88-92
33251975-5	2022	Studies have shown that structurally modified lopinavir, favipiravir, and other similar compounds can inhibit COVID-19 main protease (Mpro) and RNA-dependent RNA polymerase (RdRp).	Lopinavir	46-55	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	134-138
33251975-9	2022	Molecular interaction analyses have displayed that lopinavir and favipiravir analogues interact with the active site residues of Mpro and RdRp, respectively.	Lopinavir	51-60	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	129-133
33251975-9	2022	Molecular interaction analyses have displayed that lopinavir and favipiravir analogues interact with the active site residues of Mpro and RdRp, respectively.	favipiravir	65-76	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	129-133
33329667-1	2020	We report to use the main protease (Mpro) of SARS-Cov-2 to screen plant flavan-3-ols and proanthocyanidins.	flavan-3-ol	72-84	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	36-40
33251975-11	2022	Subsequently, 50 ns molecular dynamics simulation of the top four docked complexes demonstrated that CID44271905, a lopinavir analogue, forms the most stable complex with the Mpro.	cid44271905	101-112	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	175-179
33251975-11	2022	Subsequently, 50 ns molecular dynamics simulation of the top four docked complexes demonstrated that CID44271905, a lopinavir analogue, forms the most stable complex with the Mpro.	Lopinavir	116-125	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	175-179
33329667-1	2020	We report to use the main protease (Mpro) of SARS-Cov-2 to screen plant flavan-3-ols and proanthocyanidins.	Proanthocyanidins	89-106	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	36-40
33251975-12	2022	Further MMPBSA analyses using the MD trajectories also confirmed the higher binding affinity of CID44271905 towards Mpro.	cid44271905	96-107	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	116-120
33329667-5	2020	Docking characterization predicted that these compounds bound to three or four subsites (S1, S1", S2, and S4) in the binding pocket of Mpro via different spatial ways and various formation of one to four hydrogen bonds.	Hydrogen	204-212	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	135-139
33251983-6	2022	The present study aimed to screen several libraries of synthetic flavonoids and benzisothiazolinones as potential SARS-CoV-2 Mpro inhibitors using in silico methods.	Flavonoids	65-75	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	125-129
33251983-6	2022	The present study aimed to screen several libraries of synthetic flavonoids and benzisothiazolinones as potential SARS-CoV-2 Mpro inhibitors using in silico methods.	1,2-benzisothiazoline-3-one	80-100	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	125-129
33329667-6	2020	In vitro analysis with 10 available compounds showed that CAG, ECG, GCG, EGCG, and PB2 inhibited the Mpro activity with an IC50 value, 2.98 +- 0.21, 5.21 +- 0.5, 6.38 +- 0.5, 7.51 +- 0.21, and 75.3 +- 1.29 muM, respectively, while CA, EC, EGC, GC, and PA2 did not have inhibitory activities.	GUANOSINE 5'-TRIPHOSPHATE P3-[1-(2-NITROPHENYL)ETHYL ESTER]	58-61	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	101-105
33329667-6	2020	In vitro analysis with 10 available compounds showed that CAG, ECG, GCG, EGCG, and PB2 inhibited the Mpro activity with an IC50 value, 2.98 +- 0.21, 5.21 +- 0.5, 6.38 +- 0.5, 7.51 +- 0.21, and 75.3 +- 1.29 muM, respectively, while CA, EC, EGC, GC, and PA2 did not have inhibitory activities.	epicatechin gallate	63-66	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	101-105
33329667-6	2020	In vitro analysis with 10 available compounds showed that CAG, ECG, GCG, EGCG, and PB2 inhibited the Mpro activity with an IC50 value, 2.98 +- 0.21, 5.21 +- 0.5, 6.38 +- 0.5, 7.51 +- 0.21, and 75.3 +- 1.29 muM, respectively, while CA, EC, EGC, GC, and PA2 did not have inhibitory activities.	gallocatechin gallate	68-71	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	101-105
33329667-6	2020	In vitro analysis with 10 available compounds showed that CAG, ECG, GCG, EGCG, and PB2 inhibited the Mpro activity with an IC50 value, 2.98 +- 0.21, 5.21 +- 0.5, 6.38 +- 0.5, 7.51 +- 0.21, and 75.3 +- 1.29 muM, respectively, while CA, EC, EGC, GC, and PA2 did not have inhibitory activities.	epigallocatechin gallate	73-77	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	101-105
33257760-5	2020	We identified within the active site of the Mpro, in addition to the inhibitory ligands" interaction with the catalytic C145, two key H-bond interactions with the conserved H163 and E166 residues.	h163	173-177	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	44-48
33251983-9	2022	Finally, molecular dynamic (MD) simulations and binding free energy calculations were performed for the evaluation of the dynamic behavior, stability of protein-ligand complex, and binding affinity, resulting in the identification of thioflavonol, TF-9 as a potential inhibitor of Mpro.	3-Hydroxy-2-phenyl-4H-1-benzopyran-4-thione	234-246	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	281-285
33257760-5	2020	We identified within the active site of the Mpro, in addition to the inhibitory ligands" interaction with the catalytic C145, two key H-bond interactions with the conserved H163 and E166 residues.	e166	182-186	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	44-48
33329667-6	2020	In vitro analysis with 10 available compounds showed that CAG, ECG, GCG, EGCG, and PB2 inhibited the Mpro activity with an IC50 value, 2.98 +- 0.21, 5.21 +- 0.5, 6.38 +- 0.5, 7.51 +- 0.21, and 75.3 +- 1.29 muM, respectively, while CA, EC, EGC, GC, and PA2 did not have inhibitory activities.	procyanidin B2	83-86	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	101-105
33329667-6	2020	In vitro analysis with 10 available compounds showed that CAG, ECG, GCG, EGCG, and PB2 inhibited the Mpro activity with an IC50 value, 2.98 +- 0.21, 5.21 +- 0.5, 6.38 +- 0.5, 7.51 +- 0.21, and 75.3 +- 1.29 muM, respectively, while CA, EC, EGC, GC, and PA2 did not have inhibitory activities.	Catechin	63-65	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	101-105
33251983-9	2022	Finally, molecular dynamic (MD) simulations and binding free energy calculations were performed for the evaluation of the dynamic behavior, stability of protein-ligand complex, and binding affinity, resulting in the identification of thioflavonol, TF-9 as a potential inhibitor of Mpro.	tf-9	248-252	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	281-285
33329667-6	2020	In vitro analysis with 10 available compounds showed that CAG, ECG, GCG, EGCG, and PB2 inhibited the Mpro activity with an IC50 value, 2.98 +- 0.21, 5.21 +- 0.5, 6.38 +- 0.5, 7.51 +- 0.21, and 75.3 +- 1.29 muM, respectively, while CA, EC, EGC, GC, and PA2 did not have inhibitory activities.	gallocatechol	73-76	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	101-105
33329667-6	2020	In vitro analysis with 10 available compounds showed that CAG, ECG, GCG, EGCG, and PB2 inhibited the Mpro activity with an IC50 value, 2.98 +- 0.21, 5.21 +- 0.5, 6.38 +- 0.5, 7.51 +- 0.21, and 75.3 +- 1.29 muM, respectively, while CA, EC, EGC, GC, and PA2 did not have inhibitory activities.	gallocatechol	68-70	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	101-105
33329667-6	2020	In vitro analysis with 10 available compounds showed that CAG, ECG, GCG, EGCG, and PB2 inhibited the Mpro activity with an IC50 value, 2.98 +- 0.21, 5.21 +- 0.5, 6.38 +- 0.5, 7.51 +- 0.21, and 75.3 +- 1.29 muM, respectively, while CA, EC, EGC, GC, and PA2 did not have inhibitory activities.	procyanidin A2	252-255	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	101-105
33329667-8	2020	The resulting data showed that GT, two MG, cacao, and DC extracts inhibited the Mpro activity with an IC50 value, 2.84 +- 0.25, 29.54 +- 0.41, 29.93 +- 0.83, 153.3 +- 47.3, and 256.39 +- 66.3 mug/ml, respectively.	Deoxycytidine	54-56	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	80-84
33329667-9	2020	These findings indicate that on the one hand, the structural features of flavan-3-ols are closely associated with the affinity scores; on the other hand, the galloylation and oligomeric types of flavan-3-ols are critical in creating the inhibitory activity against the Mpro activity.	flavan-3-ol	73-85	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	269-273
33251983-11	2022	Our in-silico study demonstrated that synthetic analogs of flavonoids, particularly thioflavonols, have a strong tendency to inhibit the main protease Mpro, and thereby inhibit the reproduction of SARS-CoV-2.	Flavonoids	59-69	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	151-155
33329667-9	2020	These findings indicate that on the one hand, the structural features of flavan-3-ols are closely associated with the affinity scores; on the other hand, the galloylation and oligomeric types of flavan-3-ols are critical in creating the inhibitory activity against the Mpro activity.	flavan-3-ol	195-207	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	269-273
33251983-11	2022	Our in-silico study demonstrated that synthetic analogs of flavonoids, particularly thioflavonols, have a strong tendency to inhibit the main protease Mpro, and thereby inhibit the reproduction of SARS-CoV-2.	thioflavonols	84-97	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	151-155
33231155-0	2022	Catechin Derivatives as Inhibitor of COVID-19 Main Protease (Mpro): Molecular Docking studies unveils an opportunity against CORONA.	Catechin	0-8	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	61-65
33231155-7	2022	COVID-19 main protease Mpro was docked with catechin and its different synthetic derivatives.	Catechin	44-52	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	23-27
33140777-6	2020	Using in silico methods (docking and molecular dynamics simulations), we revealed the dynamics and energetics of rutin when interacting with the Mpro of SARS-CoV-2, suggesting that the highly hydrophilic rutin molecule can be bound inside the Mpro"s pocket (active site) and possibly inhibit its biological functions.	Rutin	113-118	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	145-149
33140777-6	2020	Using in silico methods (docking and molecular dynamics simulations), we revealed the dynamics and energetics of rutin when interacting with the Mpro of SARS-CoV-2, suggesting that the highly hydrophilic rutin molecule can be bound inside the Mpro"s pocket (active site) and possibly inhibit its biological functions.	Rutin	113-118	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	243-247
33179568-4	2022	Comparison of docking and MD simulation results of complexes of drugs with that of inhibitor N3 (experimentally obtained) suggests EGCG, withaferin, dolutegravir, artesunate as potential inhibitors of the main protease (Mpro).	epigallocatechin gallate	131-135	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	220-224
33140777-6	2020	Using in silico methods (docking and molecular dynamics simulations), we revealed the dynamics and energetics of rutin when interacting with the Mpro of SARS-CoV-2, suggesting that the highly hydrophilic rutin molecule can be bound inside the Mpro"s pocket (active site) and possibly inhibit its biological functions.	Rutin	204-209	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	145-149
33140777-6	2020	Using in silico methods (docking and molecular dynamics simulations), we revealed the dynamics and energetics of rutin when interacting with the Mpro of SARS-CoV-2, suggesting that the highly hydrophilic rutin molecule can be bound inside the Mpro"s pocket (active site) and possibly inhibit its biological functions.	Rutin	204-209	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	243-247
33200673-2	2022	Using in silico and molecular docking approaches, this study investigated the inhibitory effects of Pradimicin A, Lamivudine, Plerixafor and Lopinavir against SARS-CoV-2 Mpro.	pradimicin A	100-112	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	170-174
33200673-2	2022	Using in silico and molecular docking approaches, this study investigated the inhibitory effects of Pradimicin A, Lamivudine, Plerixafor and Lopinavir against SARS-CoV-2 Mpro.	Lamivudine	114-124	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	170-174
33200673-2	2022	Using in silico and molecular docking approaches, this study investigated the inhibitory effects of Pradimicin A, Lamivudine, Plerixafor and Lopinavir against SARS-CoV-2 Mpro.	plerixafor	126-136	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	170-174
33200673-2	2022	Using in silico and molecular docking approaches, this study investigated the inhibitory effects of Pradimicin A, Lamivudine, Plerixafor and Lopinavir against SARS-CoV-2 Mpro.	Lopinavir	141-150	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	170-174
33200680-7	2022	The finding shows that cinnamtannin B2 and cyanin showed favorable binding affinity values with SARS-CoV-2 MPro.	Cinnamtannin B2	23-38	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	107-111
33200680-7	2022	The finding shows that cinnamtannin B2 and cyanin showed favorable binding affinity values with SARS-CoV-2 MPro.	Cyanin	43-49	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	107-111
33200681-0	2022	Determination of potential inhibitors based on isatin derivatives against SARS-CoV-2 main protease (mpro): a molecular docking, molecular dynamics and structure-activity relationship studies.	Isatin	47-53	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	100-104
33200681-5	2022	Molecular docking analysis against Mpro protein were performed finding isatin linked with a oxidiazoles (A2 and A4) derivatives to have the best docking scores of -11.22 kcal/mol and -11.15 kcal/mol respectively.	Isatin	71-77	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	35-39
33200681-5	2022	Molecular docking analysis against Mpro protein were performed finding isatin linked with a oxidiazoles (A2 and A4) derivatives to have the best docking scores of -11.22 kcal/mol and -11.15 kcal/mol respectively.	oxidiazoles	92-103	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	35-39
33179568-4	2022	Comparison of docking and MD simulation results of complexes of drugs with that of inhibitor N3 (experimentally obtained) suggests EGCG, withaferin, dolutegravir, artesunate as potential inhibitors of the main protease (Mpro).	withaferin	137-147	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	220-224
33179568-4	2022	Comparison of docking and MD simulation results of complexes of drugs with that of inhibitor N3 (experimentally obtained) suggests EGCG, withaferin, dolutegravir, artesunate as potential inhibitors of the main protease (Mpro).	dolutegravir	149-161	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	220-224
33179568-4	2022	Comparison of docking and MD simulation results of complexes of drugs with that of inhibitor N3 (experimentally obtained) suggests EGCG, withaferin, dolutegravir, artesunate as potential inhibitors of the main protease (Mpro).	Artesunate	163-173	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	220-224
33179586-5	2022	Screening of approved drugs through docking reveals Hyaluronic acid and Acarbose among the top hits which are showing strong interactions with catalytic site residues of Mpro.	Hyaluronic Acid	52-67	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	170-174
33179586-5	2022	Screening of approved drugs through docking reveals Hyaluronic acid and Acarbose among the top hits which are showing strong interactions with catalytic site residues of Mpro.	Acarbose	72-80	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	170-174
33179586-6	2022	We have also performed docking of drugs Lopinavir, Ribavirin, and Azithromycin on SARS-CoV-2 Mpro.	Lopinavir	40-49	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	93-97
33179586-6	2022	We have also performed docking of drugs Lopinavir, Ribavirin, and Azithromycin on SARS-CoV-2 Mpro.	Ribavirin	51-60	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	93-97
33179586-6	2022	We have also performed docking of drugs Lopinavir, Ribavirin, and Azithromycin on SARS-CoV-2 Mpro.	Azithromycin	66-78	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	93-97
33179586-7	2022	Further, binding of these compounds (Hyaluronic acid, Acarbose, and Lopinavir) is validated by extensive molecular dynamics simulation of 500 ns where these drugs show stable binding with Mpro.	Hyaluronic Acid	37-52	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	188-192
33179586-7	2022	Further, binding of these compounds (Hyaluronic acid, Acarbose, and Lopinavir) is validated by extensive molecular dynamics simulation of 500 ns where these drugs show stable binding with Mpro.	Acarbose	54-62	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	188-192
33179586-7	2022	Further, binding of these compounds (Hyaluronic acid, Acarbose, and Lopinavir) is validated by extensive molecular dynamics simulation of 500 ns where these drugs show stable binding with Mpro.	Lopinavir	68-77	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	188-192
33184722-7	2020	This analysis identified saquinavir as a potent inhibitor of dimeric SARS-CoV2 Mpro; therefore, the compound may have clinical utility against COVID-19.	Saquinavir	25-35	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	79-83
33176880-0	2020	Pharmacophore modelling of vanillin derivatives, favipiravir, chloroquine, hydroxychloroquine, monolaurin and tetrodotoxin as MPro inhibitors of severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2).	vanillin	27-35	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	126-130
33176880-0	2020	Pharmacophore modelling of vanillin derivatives, favipiravir, chloroquine, hydroxychloroquine, monolaurin and tetrodotoxin as MPro inhibitors of severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2).	monolaurin	95-105	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	126-130
33176880-0	2020	Pharmacophore modelling of vanillin derivatives, favipiravir, chloroquine, hydroxychloroquine, monolaurin and tetrodotoxin as MPro inhibitors of severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2).	Tetrodotoxin	110-122	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	126-130
33176880-7	2020	Based on ligand-based approach, 20 Schiff-based vanillin derivatives, showed strong MPro inhibition activity.	vanillin	48-56	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	84-88
33176880-10	2020	From structure-based approach, vanillin derivatives (1) to (12) displayed some potent MPro inhibition against SARS-CoV-2.	vanillin	31-39	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	86-90
33176880-11	2020	Favipiravir, chloroquine and hydroxychloroquine also showed some significant MPro inhibition.	favipiravir	0-11	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	77-81
33176880-11	2020	Favipiravir, chloroquine and hydroxychloroquine also showed some significant MPro inhibition.	Chloroquine	13-24	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	77-81
33176880-11	2020	Favipiravir, chloroquine and hydroxychloroquine also showed some significant MPro inhibition.	Hydroxychloroquine	29-47	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	77-81
33150855-3	2022	Herein, we employed computationally screening of Druglib database containing FDA approved drugs against active pocket of SARS-CoV-2 Mpro using MTiopen screen web server, yields a total of 1051 FDA approved drugs with docking energy >-7 kcal/mol.	mtiopen	143-150	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	132-136
33183178-9	2022	Besides, to assess the stability, MD simulations studies were performed along with reference inhibitors for Mpro (Darunavir) and RdRp (Remdesivir).	Darunavir	114-123	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	108-112
32786685-6	2020	We performed the molecular dynamics (MD) simulation in an explicit solvent to investigate the molecular mechanisms of noscapine for stable binding and conformational changes to the main protease (Mpro) of SARS-CoV-2.	Noscapine	118-127	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	196-200
32786685-7	2020	The drug repurposing study revealed the high potential of noscapine and proximal binding to the Mpro enzyme in a comparative binding pattern analyzed with chloroquine, ribavirin, and favipiravir.	Noscapine	58-67	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	96-100
32786685-7	2020	The drug repurposing study revealed the high potential of noscapine and proximal binding to the Mpro enzyme in a comparative binding pattern analyzed with chloroquine, ribavirin, and favipiravir.	Chloroquine	155-166	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	96-100
32786685-7	2020	The drug repurposing study revealed the high potential of noscapine and proximal binding to the Mpro enzyme in a comparative binding pattern analyzed with chloroquine, ribavirin, and favipiravir.	Ribavirin	168-177	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	96-100
32786685-7	2020	The drug repurposing study revealed the high potential of noscapine and proximal binding to the Mpro enzyme in a comparative binding pattern analyzed with chloroquine, ribavirin, and favipiravir.	favipiravir	183-194	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	96-100
32786685-8	2020	Noscapine binds closely to binding pocket-3 of the Mpro enzyme and depicted stable binding with RMSD 0.1-1.9 A and RMSF profile peak conformational fluctuations at 202-306 residues, and a Rg score ranging from 21.9 to 22.4 A.	Noscapine	0-9	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	51-55
32786685-11	2020	Moreover, the dynamical residue cross-correlation map also stated that the high pairwise correlation occurred at binding residues 200-306 of the Mpro enzyme (binding pocket-3) with noscapine.	Noscapine	181-190	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	145-149
33183178-6	2022	In this study, an antiviral drug- Remdesivir (RdRp inhibitor) and Darunavir (Mpro inhibitor) are used as reference drugs.	Darunavir	66-75	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	77-81
33183178-7	2022	This study revealed that phyto-molecules- Mulberroside-A/C/E/F, Emblicanin A, Nimbolide, and Punigluconin showed high binding affinity against RdRp while Andrographolides, Mulberrosides, Anolignans, Chebulic acid, Mimusopic acid, and Punigluconin showed better binding affinity against Mpro as compared with the reference drug.	phyto-molecules- mulberroside	25-54	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	286-290
33183178-7	2022	This study revealed that phyto-molecules- Mulberroside-A/C/E/F, Emblicanin A, Nimbolide, and Punigluconin showed high binding affinity against RdRp while Andrographolides, Mulberrosides, Anolignans, Chebulic acid, Mimusopic acid, and Punigluconin showed better binding affinity against Mpro as compared with the reference drug.	emblicanin A	64-76	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	286-290
33183178-7	2022	This study revealed that phyto-molecules- Mulberroside-A/C/E/F, Emblicanin A, Nimbolide, and Punigluconin showed high binding affinity against RdRp while Andrographolides, Mulberrosides, Anolignans, Chebulic acid, Mimusopic acid, and Punigluconin showed better binding affinity against Mpro as compared with the reference drug.	nimbolide	78-87	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	286-290
33183178-7	2022	This study revealed that phyto-molecules- Mulberroside-A/C/E/F, Emblicanin A, Nimbolide, and Punigluconin showed high binding affinity against RdRp while Andrographolides, Mulberrosides, Anolignans, Chebulic acid, Mimusopic acid, and Punigluconin showed better binding affinity against Mpro as compared with the reference drug.	Punigluconin	93-105	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	286-290
33183178-7	2022	This study revealed that phyto-molecules- Mulberroside-A/C/E/F, Emblicanin A, Nimbolide, and Punigluconin showed high binding affinity against RdRp while Andrographolides, Mulberrosides, Anolignans, Chebulic acid, Mimusopic acid, and Punigluconin showed better binding affinity against Mpro as compared with the reference drug.	anolignans	187-197	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	286-290
33183178-7	2022	This study revealed that phyto-molecules- Mulberroside-A/C/E/F, Emblicanin A, Nimbolide, and Punigluconin showed high binding affinity against RdRp while Andrographolides, Mulberrosides, Anolignans, Chebulic acid, Mimusopic acid, and Punigluconin showed better binding affinity against Mpro as compared with the reference drug.	chebulic acid	199-212	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	286-290
33183178-7	2022	This study revealed that phyto-molecules- Mulberroside-A/C/E/F, Emblicanin A, Nimbolide, and Punigluconin showed high binding affinity against RdRp while Andrographolides, Mulberrosides, Anolignans, Chebulic acid, Mimusopic acid, and Punigluconin showed better binding affinity against Mpro as compared with the reference drug.	Mimuscopic acid	214-228	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	286-290
33183178-7	2022	This study revealed that phyto-molecules- Mulberroside-A/C/E/F, Emblicanin A, Nimbolide, and Punigluconin showed high binding affinity against RdRp while Andrographolides, Mulberrosides, Anolignans, Chebulic acid, Mimusopic acid, and Punigluconin showed better binding affinity against Mpro as compared with the reference drug.	Punigluconin	234-246	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	286-290
32768503-6	2020	The results reveal that out of 23 natural flavonoids and 25 synthetic indole chalcones, 30 compounds are capable of Mpro deactivation as well as potentially lowering the efficiency of Mpro function.	Flavonoids	42-52	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	116-120
32768503-6	2020	The results reveal that out of 23 natural flavonoids and 25 synthetic indole chalcones, 30 compounds are capable of Mpro deactivation as well as potentially lowering the efficiency of Mpro function.	Flavonoids	42-52	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	184-188
32768503-6	2020	The results reveal that out of 23 natural flavonoids and 25 synthetic indole chalcones, 30 compounds are capable of Mpro deactivation as well as potentially lowering the efficiency of Mpro function.	indole chalcones	70-86	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	116-120
32768503-6	2020	The results reveal that out of 23 natural flavonoids and 25 synthetic indole chalcones, 30 compounds are capable of Mpro deactivation as well as potentially lowering the efficiency of Mpro function.	indole chalcones	70-86	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	184-188
33143552-0	2022	Identification of natural inhibitors against Mpro of SARS-CoV-2 by molecular docking, molecular dynamics simulation, and MM/PBSA methods.	poly(tetramethylene succinate-co-tetramethylene adipate)	124-128	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	45-49
33143552-9	2022	The results of 100 ns MD simulation, RMSF, SASA, Rg, and MM/PBSA show that Epsilon-viniferin (-29.240 kJ/mol), Mpro-Peimisine (-43.031 kJ/mol) and Gmelanone (-13.093 kJ/mol) form a stable complex with Mpro and could be used as potential inhibitors of SARS-CoV-2 Mpro.	epsilon-viniferin	75-92	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	111-115
33143552-9	2022	The results of 100 ns MD simulation, RMSF, SASA, Rg, and MM/PBSA show that Epsilon-viniferin (-29.240 kJ/mol), Mpro-Peimisine (-43.031 kJ/mol) and Gmelanone (-13.093 kJ/mol) form a stable complex with Mpro and could be used as potential inhibitors of SARS-CoV-2 Mpro.	epsilon-viniferin	75-92	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	201-205
33143552-9	2022	The results of 100 ns MD simulation, RMSF, SASA, Rg, and MM/PBSA show that Epsilon-viniferin (-29.240 kJ/mol), Mpro-Peimisine (-43.031 kJ/mol) and Gmelanone (-13.093 kJ/mol) form a stable complex with Mpro and could be used as potential inhibitors of SARS-CoV-2 Mpro.	epsilon-viniferin	75-92	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	201-205
33143552-9	2022	The results of 100 ns MD simulation, RMSF, SASA, Rg, and MM/PBSA show that Epsilon-viniferin (-29.240 kJ/mol), Mpro-Peimisine (-43.031 kJ/mol) and Gmelanone (-13.093 kJ/mol) form a stable complex with Mpro and could be used as potential inhibitors of SARS-CoV-2 Mpro.	Gmelanone	147-156	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	111-115
33867348-7	2020	After evaluating their binding energy using the AutoDock 4.2 software, three compounds (ZINC20291569, ZINC90403206, ZINC95480156) were identified that showed highest binding energy with Mpro of SARS-CoV-2 and strong inhibition effect than the N3 (reference inhibitor).	ZINC20291569	88-100	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	186-190
33140695-5	2022	Previously, it has been shown experimentally that eight diterpenoids and four biflavonoids derived from the leaf of Torreya nucifera show inhibitory effect on the cleavage/catalytic activity of the SARS CoV-1 Mpro.	Diterpenes	56-68	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	209-213
33140695-5	2022	Previously, it has been shown experimentally that eight diterpenoids and four biflavonoids derived from the leaf of Torreya nucifera show inhibitory effect on the cleavage/catalytic activity of the SARS CoV-1 Mpro.	Biflavonoids	78-90	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	209-213
33140695-12	2022	Besides, these complexes experience less conformational fluctuations and more expansion than Mpro-N3 and/or Mpro-lopinavir complex.	Lopinavir	113-122	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	108-112
33140695-14	2022	Altogether, our study suggested that these three biflavonoids could possibly inhibit the proteolytic/catalytic activity of SARS CoV-2 Mpro and might be useful for COVID-19 treatment.	Biflavonoids	49-61	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	134-138
33140049-3	2020	We recently discovered four SARS-CoV-2 main protease (Mpro) inhibitors including boceprevir, calpain inhibitors II and XII and GC-376 with potent antiviral activity against infectious SARS-CoV-2 in cell culture.	N-(3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl)-3-(2-((((1,1-dimethylethyl)amino)carbonyl)amino)-3,3-dimethyl-1-oxobutyl)-6,6-dimethyl-3-azabicyclo(3.1.0)hexan-2-carboxamide	81-91	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	54-58
33065388-5	2020	Docking calculations revealed a high potency of salvianolic acid A and curcumin as Mpro inhibitors with binding energies of -9.7 and -9.2 kcal/mol, respectively.	salvianolic acid A	48-66	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	83-87
33065388-5	2020	Docking calculations revealed a high potency of salvianolic acid A and curcumin as Mpro inhibitors with binding energies of -9.7 and -9.2 kcal/mol, respectively.	Curcumin	71-79	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	83-87
33065388-6	2020	Binding mode analysis demonstrated the ability of salvianolic acid A and curcumin to form nine and six hydrogen bonds, respectively with amino acids proximal to Mpro"s active site.	salvianolic acid A	50-68	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	161-165
33065388-6	2020	Binding mode analysis demonstrated the ability of salvianolic acid A and curcumin to form nine and six hydrogen bonds, respectively with amino acids proximal to Mpro"s active site.	Curcumin	73-81	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	161-165
33051297-7	2020	As a result, out of 25 drugs predicted, 15 were confirmed as potent inhibitors of SARS-CoV-2 Mpro The most potent one is dipyridamole (inhibitory constant Ki = 0.04 microM) which has shown promising therapeutic effects in subsequently conducted clinical studies for treatment of patients with COVID-19.	Dipyridamole	121-133	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	93-97
33051297-8	2020	Additionally, hydroxychloroquine (Ki = 0.36 microM) and chloroquine (Ki = 0.56 microM) were also found to potently inhibit SARS-CoV-2 Mpro We anticipate that the FEP-ABFE prediction-based virtual screening approach will be useful in many other drug repurposing or discovery efforts.	Hydroxychloroquine	14-32	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	134-138
33051297-8	2020	Additionally, hydroxychloroquine (Ki = 0.36 microM) and chloroquine (Ki = 0.56 microM) were also found to potently inhibit SARS-CoV-2 Mpro We anticipate that the FEP-ABFE prediction-based virtual screening approach will be useful in many other drug repurposing or discovery efforts.	Chloroquine	21-32	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	134-138
34046603-8	2021	This compound, an 1,3-benzodioxolyl sulfonamide, represents an interesting starting point for subsequent hit-to-lead optimization steps and, to the best of our knowledge, a new distinct chemotype for MPRO inhibition.	1,3-benzodioxolyl sulfonamide	18-47	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	200-204
33065388-6	2020	Binding mode analysis demonstrated the ability of salvianolic acid A and curcumin to form nine and six hydrogen bonds, respectively with amino acids proximal to Mpro"s active site.	Hydrogen	103-111	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	161-165
33867348-7	2020	After evaluating their binding energy using the AutoDock 4.2 software, three compounds (ZINC20291569, ZINC90403206, ZINC95480156) were identified that showed highest binding energy with Mpro of SARS-CoV-2 and strong inhibition effect than the N3 (reference inhibitor).	zinc90403206	102-114	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	186-190
33094701-10	2022	Two of them (betamethasone and dexamethasone) were selected by comparing their binding affinities with selected repurposed drugs toward Mpro.	Betamethasone	13-26	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	136-140
33094701-10	2022	Two of them (betamethasone and dexamethasone) were selected by comparing their binding affinities with selected repurposed drugs toward Mpro.	Dexamethasone	31-44	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	136-140
33094701-11	2022	Betamethasone and dexamethasone interacted with both the catalytic residues of Mpro (His41 and Cys145).	Betamethasone	0-13	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	79-83
33094701-11	2022	Betamethasone and dexamethasone interacted with both the catalytic residues of Mpro (His41 and Cys145).	Dexamethasone	18-31	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	79-83
33094701-12	2022	Molecular dynamics studies further revealed that these two Mpro-corticosteroid complexes are more stable, experience less conformational fluctuations and more compact than Mpro-darunavir/lopinavir complexes.	Lopinavir	187-196	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	59-63
33094701-12	2022	Molecular dynamics studies further revealed that these two Mpro-corticosteroid complexes are more stable, experience less conformational fluctuations and more compact than Mpro-darunavir/lopinavir complexes.	Lopinavir	187-196	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	172-176
33100613-8	2020	The study identified that gedunin, epoxyazadiradione, nimbin and ginsenosides have potential to inhibit Mpro activity and their binding energies are - 9.51 kcal/mol, - 8.47 kcal/mol, - 8.66 kcal/mol and - 9.63 kcal/mol respectively.	gedunin	26-33	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	104-108
33025993-10	2020	Our results suggest several promising approved and bioactive inhibitors of SARS-CoV-2 Mpro as follows: a bioactive compound, ChEMBL275592, which has the best MM/GBSA binding energy; the second-best compound, montelukast, is an approved drug used in the treatment of asthma and allergic rhinitis; the third-best compound, ChEMBL288347, is a bioactive compound.	CHEMBL275592	125-137	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	86-90
33025993-10	2020	Our results suggest several promising approved and bioactive inhibitors of SARS-CoV-2 Mpro as follows: a bioactive compound, ChEMBL275592, which has the best MM/GBSA binding energy; the second-best compound, montelukast, is an approved drug used in the treatment of asthma and allergic rhinitis; the third-best compound, ChEMBL288347, is a bioactive compound.	montelukast	208-219	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	86-90
33025993-10	2020	Our results suggest several promising approved and bioactive inhibitors of SARS-CoV-2 Mpro as follows: a bioactive compound, ChEMBL275592, which has the best MM/GBSA binding energy; the second-best compound, montelukast, is an approved drug used in the treatment of asthma and allergic rhinitis; the third-best compound, ChEMBL288347, is a bioactive compound.	CHEMBL288347	321-333	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	86-90
33025993-11	2020	Bromocriptine and saquinavir are other approved drugs that also demonstrate stability in the active site of Mpro, albeit their relative binding energies are low compared to the N3 inhibitor.	Bromocriptine	0-13	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	108-112
33025993-11	2020	Bromocriptine and saquinavir are other approved drugs that also demonstrate stability in the active site of Mpro, albeit their relative binding energies are low compared to the N3 inhibitor.	Saquinavir	18-28	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	108-112
33100613-8	2020	The study identified that gedunin, epoxyazadiradione, nimbin and ginsenosides have potential to inhibit Mpro activity and their binding energies are - 9.51 kcal/mol, - 8.47 kcal/mol, - 8.66 kcal/mol and - 9.63 kcal/mol respectively.	epoxyazadiradione	35-52	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	104-108
33100613-8	2020	The study identified that gedunin, epoxyazadiradione, nimbin and ginsenosides have potential to inhibit Mpro activity and their binding energies are - 9.51 kcal/mol, - 8.47 kcal/mol, - 8.66 kcal/mol and - 9.63 kcal/mol respectively.	nimbin	54-60	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	104-108
33100613-8	2020	The study identified that gedunin, epoxyazadiradione, nimbin and ginsenosides have potential to inhibit Mpro activity and their binding energies are - 9.51 kcal/mol, - 8.47 kcal/mol, - 8.66 kcal/mol and - 9.63 kcal/mol respectively.	Ginsenosides	65-77	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	104-108
32717346-6	2020	Finally, we have identified 6-Deaminosinefungin (PubChem ID: 10428963) and UNII-O9H5KY11SV (PubChem ID: 71481120) as potential inhibitors of SARS-CoV-2 Mpro which may be further exploited in drug development to address SARS-CoV-2 pathogenesis.	CHEMBL4434781	28-47	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	152-156
33047658-2	2022	In Mpro, there is a Cys-His catalytic dyad, and ligands that interact with the Cys145 assumed to be an effective approach to inhibit the Mpro.	cysteinyl-histidine	20-27	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	3-7
33078096-3	2022	The aim of the present study demonstrates molecular docking study of Glycyrrhiza glabra (Gg) active compounds such as Glycyrrhizic acid (GA), Liquiritigenin (L) and Glabridin (G) against the Mpro.	Glycyrrhizic Acid	118-135	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	191-195
33078096-3	2022	The aim of the present study demonstrates molecular docking study of Glycyrrhiza glabra (Gg) active compounds such as Glycyrrhizic acid (GA), Liquiritigenin (L) and Glabridin (G) against the Mpro.	liquiritigenin	142-156	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	191-195
33078096-3	2022	The aim of the present study demonstrates molecular docking study of Glycyrrhiza glabra (Gg) active compounds such as Glycyrrhizic acid (GA), Liquiritigenin (L) and Glabridin (G) against the Mpro.	glabridin	165-174	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	191-195
33047658-3	2022	In this study, approximately 1400 cysteine-focused ligands were screened to identify the best candidates that can act as potent inhibitors against Mpro.	Cysteine	34-42	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	147-151
33047658-2	2022	In Mpro, there is a Cys-His catalytic dyad, and ligands that interact with the Cys145 assumed to be an effective approach to inhibit the Mpro.	cysteinyl-histidine	20-27	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	137-141
33047658-8	2022	Principal component analysis on structural and energy data obtained from the MD trajectories shows that L1, L3, L4 and alpha-ketoamide (11r) have structural similarity with the apo-form of the Mpro.	alpha-ketoamide	119-134	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	193-197
33330841-7	2020	Collectively, the results showed that the inhibition of Mpro by these six compounds is nonspecific and that the inhibition is abolished or greatly reduced with the addition of reducing reagent 1,4-dithiothreitol (DTT).	Dithiothreitol	193-211	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	56-60
33330841-7	2020	Collectively, the results showed that the inhibition of Mpro by these six compounds is nonspecific and that the inhibition is abolished or greatly reduced with the addition of reducing reagent 1,4-dithiothreitol (DTT).	Dithiothreitol	213-216	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	56-60
33036293-0	2020	Clean Grinding Technique: A Facile Synthesis and In Silico Antiviral Activity of Hydrazones, Pyrazoles, and Pyrazines Bearing Thiazole Moiety against SARS-CoV-2 Main Protease (Mpro).	Hydrazones	81-91	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	176-180
33036293-0	2020	Clean Grinding Technique: A Facile Synthesis and In Silico Antiviral Activity of Hydrazones, Pyrazoles, and Pyrazines Bearing Thiazole Moiety against SARS-CoV-2 Main Protease (Mpro).	Pyrazines	108-117	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	176-180
33036293-0	2020	Clean Grinding Technique: A Facile Synthesis and In Silico Antiviral Activity of Hydrazones, Pyrazoles, and Pyrazines Bearing Thiazole Moiety against SARS-CoV-2 Main Protease (Mpro).	Thiazoles	126-134	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	176-180
32957889-8	2021	Molecular mechanics based MM-GBSA confirmed salvanolic acid A as the compound with the highest free energy and predicted bioactivity of 4.777; it interacted with His-41 of the catalytic dyad (Cys145-His41) of SARS-CoV-2 main protease (Mpro), as this may hinder the cutting of inactive viral protein into active ones capable of replication.	salvanolic acid a	44-61	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	235-239
32736274-7	2020	Of the seven Mpro histidines, residues 41, 163, 164, and 246 are in stable H-bonded regions; metal ion binding to one or more of these residues could break up the H-bond network, thereby affecting protease function.	Histidine	18-28	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	13-17
32736274-7	2020	Of the seven Mpro histidines, residues 41, 163, 164, and 246 are in stable H-bonded regions; metal ion binding to one or more of these residues could break up the H-bond network, thereby affecting protease function.	Metals	93-98	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	13-17
32829256-2	2020	In this study we predict, using molecular docking, the binding affinity of 15 phenothiazines (antihistaminic and antipsychotic drugs) when interacting with the main protease (Mpro) of SARS-CoV-2.	Phenothiazines	78-92	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	175-179
32829256-4	2020	Our results reveal that thioridazine and its identified photoproducts (mesoridazine and sulforidazine) have high biological activity on the virus Mpro.	Thioridazine	24-36	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	146-150
32829256-4	2020	Our results reveal that thioridazine and its identified photoproducts (mesoridazine and sulforidazine) have high biological activity on the virus Mpro.	Mesoridazine	71-83	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	146-150
32829256-4	2020	Our results reveal that thioridazine and its identified photoproducts (mesoridazine and sulforidazine) have high biological activity on the virus Mpro.	sulforidazine	88-101	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	146-150
32840378-5	2020	The molecular dynamics results showed that pipercyclobutanamide B forms a complex with Mpro at a similar level of stability than N3-I.	Pipercyclobutanamide B	43-65	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	87-91
32938313-8	2022	We have found that though all the molecules bind actively with the SARS-CoV-2 RBD Spro and Mpro, but Piperine has the highest binding affinity among the 30 screened molecules.	piperine	101-109	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	91-95
32938313-10	2022	The interaction of Piperine with RBD Spro and Mpro is further validated by the molecular dynamics (MD) simulation studies.	piperine	19-27	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	46-50
32938313-11	2022	The free energy landscape and binding free energy results also, support for the stable complex formation of Piperine with RBD Spro and Mpro.	piperine	108-116	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	135-139
33022015-7	2020	The screens confirmed several known SARS-CoV Mpro inhibitors as inhibitors of SARS-CoV-2 Mpro, such as the organo-mercuric compounds thimerosal and phenylmercuric acetate.	Thimerosal	133-143	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	45-49
33022015-7	2020	The screens confirmed several known SARS-CoV Mpro inhibitors as inhibitors of SARS-CoV-2 Mpro, such as the organo-mercuric compounds thimerosal and phenylmercuric acetate.	Thimerosal	133-143	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	89-93
33022015-7	2020	The screens confirmed several known SARS-CoV Mpro inhibitors as inhibitors of SARS-CoV-2 Mpro, such as the organo-mercuric compounds thimerosal and phenylmercuric acetate.	Phenylmercuric Acetate	148-170	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	45-49
33022015-7	2020	The screens confirmed several known SARS-CoV Mpro inhibitors as inhibitors of SARS-CoV-2 Mpro, such as the organo-mercuric compounds thimerosal and phenylmercuric acetate.	Phenylmercuric Acetate	148-170	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	89-93
33022015-9	2020	Additionally, Evans blue, a sulfonic acid-containing dye, could be identified as an Mpro inhibitor.	Evans Blue	14-24	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	84-88
33022015-9	2020	Additionally, Evans blue, a sulfonic acid-containing dye, could be identified as an Mpro inhibitor.	Sulfonic Acids	28-41	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	84-88
33027419-0	2020	Flavonoid glycosides and their putative human metabolites as potential inhibitors of the SARS-CoV-2 main protease (Mpro) and RNA-dependent RNA polymerase (RdRp).	Flavonoids	0-9	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	115-119
33027419-0	2020	Flavonoid glycosides and their putative human metabolites as potential inhibitors of the SARS-CoV-2 main protease (Mpro) and RNA-dependent RNA polymerase (RdRp).	Glycosides	10-20	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	115-119
32759267-3	2020	The major protease (Mpro) of SARS-CoV-2 is considered a promising target, based on previous results from related CoVs with lopinavir (LPV), an HIV protease inhibitor.	Lopinavir	123-132	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	20-24
32759267-3	2020	The major protease (Mpro) of SARS-CoV-2 is considered a promising target, based on previous results from related CoVs with lopinavir (LPV), an HIV protease inhibitor.	Lopinavir	134-137	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	20-24
32759267-6	2020	Our results show that ATV could dock in the active site of SARS-CoV-2 Mpro, with greater strength than LPV, blocking Mpro activity.	Lopinavir	103-106	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	70-74
32759267-6	2020	Our results show that ATV could dock in the active site of SARS-CoV-2 Mpro, with greater strength than LPV, blocking Mpro activity.	Lopinavir	103-106	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	117-121
33063790-0	2020	Room-temperature X-ray crystallography reveals the oxidation and reactivity of cysteine residues in SARS-CoV-2 3CL Mpro: insights into enzyme mechanism and drug design.	Cysteine	79-87	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	115-119
33063790-0	2020	Room-temperature X-ray crystallography reveals the oxidation and reactivity of cysteine residues in SARS-CoV-2 3CL Mpro: insights into enzyme mechanism and drug design.	-cov-2 3cl	104-114	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	115-119
33063790-4	2020	Detailed knowledge of the structure and function of 3CL Mpro is crucial to guide structure-aided and computational drug-design efforts.	3-CHLORO-1-PROPANOL	52-55	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	56-60
32869854-4	2020	Mpro target sites with its active site serine and other flanking residues can possibly interact with serpins.	Serine	39-45	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	0-4
32869854-7	2020	Chimeric serpins with best interaction and active site binding and with ability to form 1:1 serpin-Mpro complex in human plasma can be assessed by using SDS/PAGE and Western blot analysis with serpin antibody.	Sodium Dodecyl Sulfate	153-156	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	99-103
32957889-9	2021	CONCLUSION: Salvanolic acid A can be further evaluated as potential Mpro inhibitor.	salvanolic acid a	12-29	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	68-72
32984400-0	2020	Understanding Selenium and Glutathione as Antiviral Factors in COVID-19: Does the Viral Mpro Protease Target Host Selenoproteins and Glutathione Synthesis?	Selenium	14-22	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	88-92
32787337-3	2020	Herein, using ligand- and protein-observed fragment screening approaches, we identified niacin and hit 1 binding to the catalytic pocket of the main protease (Mpro) of SARS-CoV-2, thereby modestly inhibiting the enzymatic activity of Mpro.	Niacin	88-94	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	159-163
32787337-3	2020	Herein, using ligand- and protein-observed fragment screening approaches, we identified niacin and hit 1 binding to the catalytic pocket of the main protease (Mpro) of SARS-CoV-2, thereby modestly inhibiting the enzymatic activity of Mpro.	Niacin	88-94	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	234-238
32653520-0	2020	Computational insights into tetracyclines as inhibitors against SARS-CoV-2 Mpro via combinatorial molecular simulation calculations.	Tetracyclines	28-41	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	75-79
32653520-8	2020	Based on combinatorial molecular simulation analysis, doxycycline and minocycline were selected as potent inhibitor against SARS-CoV-2 Mpro which can used in combinational therapy against SARS-CoV-2 infection.	Doxycycline	54-65	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	135-139
32653520-8	2020	Based on combinatorial molecular simulation analysis, doxycycline and minocycline were selected as potent inhibitor against SARS-CoV-2 Mpro which can used in combinational therapy against SARS-CoV-2 infection.	Minocycline	70-81	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	135-139
32924825-8	2022	Dex showed stronger affinity to its theoretical (glucocorticoid) receptor with a superior docking score of -14.7 and a good binding energy value of -147.48 kcal/mol; while short hydrogen bond distances were observed in both Mpro and IL-6 when compared to glucocorticoid receptor.	Dexamethasone	0-3	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	224-228
32924825-8	2022	Dex showed stronger affinity to its theoretical (glucocorticoid) receptor with a superior docking score of -14.7 and a good binding energy value of -147.48 kcal/mol; while short hydrogen bond distances were observed in both Mpro and IL-6 when compared to glucocorticoid receptor.	Hydrogen	178-186	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	224-228
32812956-5	2020	The results of our simulations demonstrate the role of the theory level used in QM subsystems for a proper description of the nucleophilic attack of the catalytic cysteine residue in Mpro.	Cysteine	163-171	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	183-187
32887884-3	2020	Here we show that a clinically approved anti-HCV drug, Boceprevir, and a pre-clinical inhibitor against feline infectious peritonitis (corona) virus (FIPV), GC376, both efficaciously inhibit SARS-CoV-2 in Vero cells by targeting Mpro.	N-(3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl)-3-(2-((((1,1-dimethylethyl)amino)carbonyl)amino)-3,3-dimethyl-1-oxobutyl)-6,6-dimethyl-3-azabicyclo(3.1.0)hexan-2-carboxamide	55-65	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	229-233
32873185-10	2022	In order to analyse the stability of the binding interactions, the known cysteine protease inhibitors viz, Simeprevir, calpain inhibitor IV and the cathepsin F inhibitor in complex Mpro were subjected to molecular dynamics simulations at 100 ns.	Simeprevir	107-117	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	181-185
32873185-11	2022	Based on the results Simeprevir was found to be a strong inhibitor of SARS-CoV-2 Mpro.	Simeprevir	21-31	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	81-85
32984400-7	2020	Using web-based protease cleavage site prediction tools, we show that Mpro may be targeting not only GPX1, but several other selenoproteins including SELENOF and thioredoxin reductase 1, as well as glutamate-cysteine ligase, the rate-limiting enzyme for glutathione synthesis.	Glutathione	254-265	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	70-74
32851919-9	2022	Through molecular docking and molecular dynamic simulation study, Withanoside V, Somniferine, Tinocordiside, Vicenin, Ursolic acid and Isorientin 4"-O-glucoside 2""-O-p-hydroxybenzoagte were anticipated to impede the activity of SARS-CoV-2 Mpro.	isorientin 4"-o-glucoside 2""-o-p-hydroxybenzoagte	135-185	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	240-244
32663708-0	2020	Reckoning a fungal metabolite, Pyranonigrin A as a potential Main protease (Mpro) inhibitor of novel SARS-CoV-2 virus identified using docking and molecular dynamics simulation.	pyranonigrin A	31-45	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	76-80
32663708-7	2020	After screening various small molecules for molecular docking and dynamics simulation, we propose Pyranonigrin A, a secondary fungal metabolite to possess potent inhibitory potential against the Main protease (Mpro) expressed in SARS-CoV-2 virus.	pyranonigrin A	98-112	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	210-214
32561274-4	2020	The recently concluded alpha-ketoamide ligand-bound X-ray crystal structure of SARS-CoV-2 Mpro (PDB ID: 6Y2F) from Zhang et al.	alpha-ketoamide	23-38	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	90-94
32561274-10	2020	Molecular docking studies revealed that among the 77 drugs, screened top ten drugs shows good binding affinities, whereas the top three drugs: Lopinavir-Ritonavir, Tipranavir, and Raltegravir were undergone for molecular dynamics simulation studies for their conformational stability in the active site of the SARS-CoV-2 Mpro protein.	lopinavir-ritonavir drug combination	143-162	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	321-325
32561274-10	2020	Molecular docking studies revealed that among the 77 drugs, screened top ten drugs shows good binding affinities, whereas the top three drugs: Lopinavir-Ritonavir, Tipranavir, and Raltegravir were undergone for molecular dynamics simulation studies for their conformational stability in the active site of the SARS-CoV-2 Mpro protein.	Raltegravir Potassium	180-191	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	321-325
32738306-7	2020	The findings showed AZM affinity scores (DeltaG) with strong interactions with ACE2, CTSL, Mpro and RBD.	Azithromycin	20-23	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	91-95
32738306-8	2020	CQ affinity scores showed three low-energy results (less negative) with ACE2, CTSL and RBD, and a firm bond score with Mpro.	Chloroquine	0-2	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	119-123
32738306-9	2020	For HCQ, two results (ACE2 and Mpro) were firmly bound to the receptors, however CTSL and RBD showed low interaction energies.	Hydroxychloroquine	4-7	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	31-35
32738306-10	2020	The differences in better interactions and affinity between HCQ and CQ with ACE2 and Mpro were probably due to structural differences between the drugs.	Hydroxychloroquine	60-63	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	85-89
32738306-10	2020	The differences in better interactions and affinity between HCQ and CQ with ACE2 and Mpro were probably due to structural differences between the drugs.	Chloroquine	61-63	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	85-89
32855413-3	2020	Here, we show the prodrug and its parent GC373, are effective inhibitors of the Mpro from both SARS-CoV and SARS-CoV-2 with IC50 values in the nanomolar range.	GC 373	41-46	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	80-84
32859008-10	2020	Using the optimization guidelines, the SARS-CoV-2 Mpro inhibitor cinanserin was optimized resulting in an increase in binding affinity of 4.59 -log10(Kd) and increased protease inhibitor bioactivity.	Cinanserin	65-75	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	50-54
32859008-11	2020	The results of molecular dynamic (MD) simulation of cinanserin-optimized compounds CM02, CM06, and CM07 revealed that CM02 and CM06 fit well into the active site of SARS-CoV-2 Mpro [Protein Data Bank (PDB) accession number 6LU7] and formed strong and stable interactions with the key residues, Ser-144, His-163, and Glu-166.	Cinanserin	52-62	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	176-180
32658489-1	2020	The question of whether COVID protease (SARS-CoV-2 Mpro) can be blocked by inhibitors has been examined, with a particularly successful performance exhibited by alpha-ketoamide derivative substrates like 13b of Hilgenfeld and co-workers (Zhang, L., et al.	alpha-ketoamide	161-176	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	51-55
32815481-0	2021	Molecular docking and simulation studies on SARS-CoV-2 Mpro reveals Mitoxantrone, Leucovorin, Birinapant, and Dynasore as potent drugs against COVID-19.	Mitoxantrone	68-80	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	55-59
32815481-0	2021	Molecular docking and simulation studies on SARS-CoV-2 Mpro reveals Mitoxantrone, Leucovorin, Birinapant, and Dynasore as potent drugs against COVID-19.	Leucovorin	82-92	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	55-59
32815481-0	2021	Molecular docking and simulation studies on SARS-CoV-2 Mpro reveals Mitoxantrone, Leucovorin, Birinapant, and Dynasore as potent drugs against COVID-19.	birinapant	94-104	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	55-59
32815481-0	2021	Molecular docking and simulation studies on SARS-CoV-2 Mpro reveals Mitoxantrone, Leucovorin, Birinapant, and Dynasore as potent drugs against COVID-19.	N'-(3,4-dihydroxybenzylidene)-3-hydroxy-2-naphthahydrazide	110-118	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	55-59
32815481-7	2021	Mitoxantrone and Leucovorin from FDA approved drug library and Birinapant and Dynasore from anti-viral drug libraries interact with SARS-CoV-2 Mpro at higher efficiency as a result of the improved steric and hydrophobic environment in the binding cavity to make stable complex.	Mitoxantrone	0-12	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	143-147
32815481-7	2021	Mitoxantrone and Leucovorin from FDA approved drug library and Birinapant and Dynasore from anti-viral drug libraries interact with SARS-CoV-2 Mpro at higher efficiency as a result of the improved steric and hydrophobic environment in the binding cavity to make stable complex.	Leucovorin	17-27	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	143-147
32815481-7	2021	Mitoxantrone and Leucovorin from FDA approved drug library and Birinapant and Dynasore from anti-viral drug libraries interact with SARS-CoV-2 Mpro at higher efficiency as a result of the improved steric and hydrophobic environment in the binding cavity to make stable complex.	birinapant	63-73	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	143-147
32815481-7	2021	Mitoxantrone and Leucovorin from FDA approved drug library and Birinapant and Dynasore from anti-viral drug libraries interact with SARS-CoV-2 Mpro at higher efficiency as a result of the improved steric and hydrophobic environment in the binding cavity to make stable complex.	N'-(3,4-dihydroxybenzylidene)-3-hydroxy-2-naphthahydrazide	78-86	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	143-147
32815481-10	2021	Glutamic acid (Glu166) of Mpro is a key residue to hold and form a stable complex of reported lead compounds by forming hydrogen bonds and salt bridge.	Glutamic Acid	0-13	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	26-30
32815481-10	2021	Glutamic acid (Glu166) of Mpro is a key residue to hold and form a stable complex of reported lead compounds by forming hydrogen bonds and salt bridge.	Hydrogen	120-128	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	26-30
32815481-11	2021	Our findings suggest that Mitoxantrone, Leucovorin, Birinapant, and Dynasore represents potential inhibitors of SARS-CoV-2 Mpro.	Mitoxantrone	26-38	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	123-127
32815481-11	2021	Our findings suggest that Mitoxantrone, Leucovorin, Birinapant, and Dynasore represents potential inhibitors of SARS-CoV-2 Mpro.	Leucovorin	40-50	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	123-127
32815481-11	2021	Our findings suggest that Mitoxantrone, Leucovorin, Birinapant, and Dynasore represents potential inhibitors of SARS-CoV-2 Mpro.	birinapant	52-62	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	123-127
32815481-11	2021	Our findings suggest that Mitoxantrone, Leucovorin, Birinapant, and Dynasore represents potential inhibitors of SARS-CoV-2 Mpro.	N'-(3,4-dihydroxybenzylidene)-3-hydroxy-2-naphthahydrazide	68-76	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	123-127
32815796-7	2022	We found that Noscapine-Hydroxychloroquine (Nos-Hcq) conjugate has strong binding affinity for the main protease (Mpro) of SARS-CoV-2, which performs key biological function in virus infection and progression.	noscapine-hydroxychloroquine	14-42	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	114-118
32815796-10	2022	Also, dynamical residue cross-correlation map with principal component analysis depicted the stable binding of Nos-Hcq conjugate to Mpro domains with optimal secondary structure statistics of complex dynamics.	Hydroxychloroquine	115-118	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	132-136
32811367-4	2022	Present in-silico analysis depicted that natural antioxidants like sesamin, ellagic acid, capsaisin, and epicatechin along with galangin, exhibited significant binding at the catalytic site of the Mpro enzyme.	sesamin	67-74	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	197-201
32811367-4	2022	Present in-silico analysis depicted that natural antioxidants like sesamin, ellagic acid, capsaisin, and epicatechin along with galangin, exhibited significant binding at the catalytic site of the Mpro enzyme.	Ellagic Acid	76-88	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	197-201
32811367-4	2022	Present in-silico analysis depicted that natural antioxidants like sesamin, ellagic acid, capsaisin, and epicatechin along with galangin, exhibited significant binding at the catalytic site of the Mpro enzyme.	capsaisin	90-99	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	197-201
32811367-4	2022	Present in-silico analysis depicted that natural antioxidants like sesamin, ellagic acid, capsaisin, and epicatechin along with galangin, exhibited significant binding at the catalytic site of the Mpro enzyme.	Catechin	105-116	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	197-201
32811367-4	2022	Present in-silico analysis depicted that natural antioxidants like sesamin, ellagic acid, capsaisin, and epicatechin along with galangin, exhibited significant binding at the catalytic site of the Mpro enzyme.	galangin	128-136	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	197-201
32837119-5	2020	Thus, in the current study, a framework for computational drug repurposing is established, and based on their safety profile, metocurine was chosen as a safe and effective drug candidate for developing therapy against the viral Mpro enzyme of SARS-CoV-2 for the treatment of COVID-19.	metocurine	126-136	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	228-232
32598985-7	2020	In further research on the inhibition of Mpro in SARS-CoV-2, ebselen can serve as a promising lead compound, if the inhibitory effect is confirmed in intact cells in vivo.	ebselen	61-68	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	41-45
32762411-6	2021	It was already reported that Broussonetia papyrifera polyphenols efficiently inhibit the catalytic activity of SARS CoV-1 and MERS Mpro.	Polyphenols	53-64	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	131-135
32762411-7	2021	But whether these polyphenols exhibit any inhibitory effect on SARS CoV-2 Mpro is far from clear.	Polyphenols	18-29	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	74-78
32762411-9	2021	Polyphenols having proper drug-likeness properties and two repurposed drugs (lopinavir and darunavir; having binding affinity -7.3 to -7.4 kcal/mol) were docked against SARS CoV-2 Mpro to study their binding properties.	Polyphenols	0-11	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	180-184
32762411-9	2021	Polyphenols having proper drug-likeness properties and two repurposed drugs (lopinavir and darunavir; having binding affinity -7.3 to -7.4 kcal/mol) were docked against SARS CoV-2 Mpro to study their binding properties.	Lopinavir	77-86	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	180-184
32762411-9	2021	Polyphenols having proper drug-likeness properties and two repurposed drugs (lopinavir and darunavir; having binding affinity -7.3 to -7.4 kcal/mol) were docked against SARS CoV-2 Mpro to study their binding properties.	Darunavir	91-100	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	180-184
32762411-11	2021	Molecular dynamic simulations (100 ns) revealed that all Mpro-polyphenol complexes are more stable, conformationally less fluctuated; slightly less compact and marginally expanded than Mpro-darunavir/lopinavir complex.	Polyphenols	62-72	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	57-61
32762411-11	2021	Molecular dynamic simulations (100 ns) revealed that all Mpro-polyphenol complexes are more stable, conformationally less fluctuated; slightly less compact and marginally expanded than Mpro-darunavir/lopinavir complex.	Polyphenols	62-72	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	185-189
32762411-11	2021	Molecular dynamic simulations (100 ns) revealed that all Mpro-polyphenol complexes are more stable, conformationally less fluctuated; slightly less compact and marginally expanded than Mpro-darunavir/lopinavir complex.	Darunavir	190-199	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	57-61
32762411-11	2021	Molecular dynamic simulations (100 ns) revealed that all Mpro-polyphenol complexes are more stable, conformationally less fluctuated; slightly less compact and marginally expanded than Mpro-darunavir/lopinavir complex.	Darunavir	190-199	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	185-189
32762411-11	2021	Molecular dynamic simulations (100 ns) revealed that all Mpro-polyphenol complexes are more stable, conformationally less fluctuated; slightly less compact and marginally expanded than Mpro-darunavir/lopinavir complex.	Lopinavir	200-209	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	57-61
32762411-12	2021	Even the number of intermolecular H-bond and MM-GBSA analysis suggested that these six polyphenols are more potent Mpro inhibitors than the two repurposed drugs (lopinavir and darunavir) and may serve as promising anti-COVID-19 drugs.	Polyphenols	87-98	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	115-119
32762411-12	2021	Even the number of intermolecular H-bond and MM-GBSA analysis suggested that these six polyphenols are more potent Mpro inhibitors than the two repurposed drugs (lopinavir and darunavir) and may serve as promising anti-COVID-19 drugs.	Lopinavir	162-171	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	115-119
32658489-4	2020	The controversial and unprovable concept of aromaticity here enjoys being the agent that rationalizes the seemingly innocent role of histidine (His41 of Mpro).	Histidine	133-142	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	153-157
32741313-6	2021	Our studies have identified six potential inhibitors of Mpro enzyme, out of which four are commercially available FDA approved drugs (Cobicistat, Iopromide, Cangrelor, and Fortovase) and two are from Specs database of natural compounds (Hopeaphenol and Cyclosieversiodide-A).	Cobicistat	134-144	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	56-60
32752947-13	2021	The MMPBSA result showed that two compounds Palmatine and Sauchinone formed very stable complex with Mpro and had free energy of -71.47 kJ mol-1 and -71.68 kJ mol-1 respectively as compared to X77 (-69.58 kJ mol-1).	palmatine	44-53	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	101-105
32752947-13	2021	The MMPBSA result showed that two compounds Palmatine and Sauchinone formed very stable complex with Mpro and had free energy of -71.47 kJ mol-1 and -71.68 kJ mol-1 respectively as compared to X77 (-69.58 kJ mol-1).	sauchinone	58-68	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	101-105
32741313-6	2021	Our studies have identified six potential inhibitors of Mpro enzyme, out of which four are commercially available FDA approved drugs (Cobicistat, Iopromide, Cangrelor, and Fortovase) and two are from Specs database of natural compounds (Hopeaphenol and Cyclosieversiodide-A).	iopromide	146-155	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	56-60
32741313-6	2021	Our studies have identified six potential inhibitors of Mpro enzyme, out of which four are commercially available FDA approved drugs (Cobicistat, Iopromide, Cangrelor, and Fortovase) and two are from Specs database of natural compounds (Hopeaphenol and Cyclosieversiodide-A).	cangrelor	157-166	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	56-60
32741313-6	2021	Our studies have identified six potential inhibitors of Mpro enzyme, out of which four are commercially available FDA approved drugs (Cobicistat, Iopromide, Cangrelor, and Fortovase) and two are from Specs database of natural compounds (Hopeaphenol and Cyclosieversiodide-A).	hopeaphenol	237-248	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	56-60
32741313-6	2021	Our studies have identified six potential inhibitors of Mpro enzyme, out of which four are commercially available FDA approved drugs (Cobicistat, Iopromide, Cangrelor, and Fortovase) and two are from Specs database of natural compounds (Hopeaphenol and Cyclosieversiodide-A).	cyclosieversiodide-a	253-273	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	56-60
32905393-9	2020	The cocrystal structure showed that GC376 and the catalytic Cys145 of Mpro covalently linked through forming a hemithioacetal group and releasing a sulfonic acid group.	hemithioacetal	111-125	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	70-74
32905393-9	2020	The cocrystal structure showed that GC376 and the catalytic Cys145 of Mpro covalently linked through forming a hemithioacetal group and releasing a sulfonic acid group.	Sulfonic Acids	148-161	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	70-74
32541865-8	2020	Notably, boceprevir, calpain inhibitors II and XII represent novel chemotypes that are distinct from known substrate-based peptidomimetic Mpro inhibitors.	N-(3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl)-3-(2-((((1,1-dimethylethyl)amino)carbonyl)amino)-3,3-dimethyl-1-oxobutyl)-6,6-dimethyl-3-azabicyclo(3.1.0)hexan-2-carboxamide	9-19	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	138-142
32539372-7	2020	From the present FMO study, His41, His163, His164, and Glu166 were found to be the most important amino acid residues of Mpro in interacting with the inhibitor, mainly due to hydrogen bonding.	Hydrogen	175-183	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	121-125
32766590-4	2020	The structure of Mpro with calpain inhibitor II confirmed the S1 pocket of Mpro can accommodate a hydrophobic methionine side chain, challenging the idea that a hydrophilic residue is necessary at this position.	Methionine	110-120	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	17-21
32922174-12	2020	Consequently, melatonin can have response potential in early stages for its possible effects on ACE-2 and Mpro, although it is also promising in more severe stages of the disease for its action against hyper-inflammation.	Melatonin	14-23	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	106-110
32684114-4	2021	The results showed that DB02388 and Cobicistat (DB09065) exhibited potential binding affinities towards Mpro over 100 ns MD simulations, with binding energy values of -49.67 and -46.60 kcal/mol, respectively.	CHEMBL437747	24-31	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	104-108
32691680-4	2021	It was evident from our analysis based on the binding energy scores that the metabolites cylindrospermopsin, deoxycylindrospermopsin, carrageenan, cryptophycin 52, eucapsitrione, tjipanazole, tolyporphin and apratoxin A exhibited promising inhibitory potential against the SARS-CoV-2 Mpro.	cylindrospermopsin	89-107	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	284-288
32691680-4	2021	It was evident from our analysis based on the binding energy scores that the metabolites cylindrospermopsin, deoxycylindrospermopsin, carrageenan, cryptophycin 52, eucapsitrione, tjipanazole, tolyporphin and apratoxin A exhibited promising inhibitory potential against the SARS-CoV-2 Mpro.	Tjipanazole I	179-190	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	284-288
32691680-4	2021	It was evident from our analysis based on the binding energy scores that the metabolites cylindrospermopsin, deoxycylindrospermopsin, carrageenan, cryptophycin 52, eucapsitrione, tjipanazole, tolyporphin and apratoxin A exhibited promising inhibitory potential against the SARS-CoV-2 Mpro.	tolyporphin	192-203	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	284-288
32692306-5	2021	Various noncovalent interactions including hydrogen bonding, hydrophobic interactions, pi-sulfur and pi-pi interactions appear to be dominant in drug-Mpro complexes.	Hydrogen	43-51	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	150-154
32692306-5	2021	Various noncovalent interactions including hydrogen bonding, hydrophobic interactions, pi-sulfur and pi-pi interactions appear to be dominant in drug-Mpro complexes.	Sulfur	90-96	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	150-154
32766590-4	2020	The structure of Mpro with calpain inhibitor II confirmed the S1 pocket of Mpro can accommodate a hydrophobic methionine side chain, challenging the idea that a hydrophilic residue is necessary at this position.	Methionine	110-120	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	75-79
32705953-2	2021	In an attempt to identify new and potential SARS-CoV2 inhibitors targeting specific enzyme of the pathogen, a few induced fit models of SARS-CoV2 main protease (Mpro) including N-aryl amide and aryl sulfonamide based fragments were subjected to a multi-step in silico strategy.	n-aryl amide	177-189	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	161-165
32705953-2	2021	In an attempt to identify new and potential SARS-CoV2 inhibitors targeting specific enzyme of the pathogen, a few induced fit models of SARS-CoV2 main protease (Mpro) including N-aryl amide and aryl sulfonamide based fragments were subjected to a multi-step in silico strategy.	aryl sulfonamide	194-210	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	161-165
32705953-10	2021	Highlights A few N-aryl amide/aryl sulfonamide based fragments were subjected to a multi-step in silico strategy to afford potential SARS-CoV2 Mpro inhibitors.	n-aryl amide	17-29	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	143-147
32705953-10	2021	Highlights A few N-aryl amide/aryl sulfonamide based fragments were subjected to a multi-step in silico strategy to afford potential SARS-CoV2 Mpro inhibitors.	aryl sulfonamide	30-46	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	143-147
32684114-4	2021	The results showed that DB02388 and Cobicistat (DB09065) exhibited potential binding affinities towards Mpro over 100 ns MD simulations, with binding energy values of -49.67 and -46.60 kcal/mol, respectively.	Cobicistat	36-46	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	104-108
32684114-6	2021	The potency of DB02388 and Cobicistat is attributed to their abilities to form several hydrogen bonds with the essential amino acids inside the active site of Mpro.	CHEMBL437747	15-22	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	159-163
32684114-6	2021	The potency of DB02388 and Cobicistat is attributed to their abilities to form several hydrogen bonds with the essential amino acids inside the active site of Mpro.	Cobicistat	27-37	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	159-163
32684114-6	2021	The potency of DB02388 and Cobicistat is attributed to their abilities to form several hydrogen bonds with the essential amino acids inside the active site of Mpro.	Hydrogen	87-95	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	159-163
32684114-6	2021	The potency of DB02388 and Cobicistat is attributed to their abilities to form several hydrogen bonds with the essential amino acids inside the active site of Mpro.	Amino Acids, Essential	111-132	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	159-163
32643550-0	2021	Potential of NO donor furoxan as SARS-CoV-2 main protease (Mpro) inhibitors: in silico analysis.	1,2,5-oxadiazole 2-oxide	22-29	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	59-63
32662333-7	2021	Mechanism of binding of these compounds to MPro is mainly provided by van der Waals interactions with the functionally important residues of the enzyme, such as His-41, Met-49, Cys-145, Met-165, and Gln-189 that play a role of the binding hot spots assisting the predicted molecules to effectively interact with the MPro active site.	Histidine	161-164	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	43-47
32662333-7	2021	Mechanism of binding of these compounds to MPro is mainly provided by van der Waals interactions with the functionally important residues of the enzyme, such as His-41, Met-49, Cys-145, Met-165, and Gln-189 that play a role of the binding hot spots assisting the predicted molecules to effectively interact with the MPro active site.	Histidine	161-164	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	316-320
32662333-7	2021	Mechanism of binding of these compounds to MPro is mainly provided by van der Waals interactions with the functionally important residues of the enzyme, such as His-41, Met-49, Cys-145, Met-165, and Gln-189 that play a role of the binding hot spots assisting the predicted molecules to effectively interact with the MPro active site.	Methionine	169-172	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	43-47
32662333-7	2021	Mechanism of binding of these compounds to MPro is mainly provided by van der Waals interactions with the functionally important residues of the enzyme, such as His-41, Met-49, Cys-145, Met-165, and Gln-189 that play a role of the binding hot spots assisting the predicted molecules to effectively interact with the MPro active site.	Cysteine	177-180	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	43-47
32662333-7	2021	Mechanism of binding of these compounds to MPro is mainly provided by van der Waals interactions with the functionally important residues of the enzyme, such as His-41, Met-49, Cys-145, Met-165, and Gln-189 that play a role of the binding hot spots assisting the predicted molecules to effectively interact with the MPro active site.	Cysteine	177-180	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	316-320
32662333-7	2021	Mechanism of binding of these compounds to MPro is mainly provided by van der Waals interactions with the functionally important residues of the enzyme, such as His-41, Met-49, Cys-145, Met-165, and Gln-189 that play a role of the binding hot spots assisting the predicted molecules to effectively interact with the MPro active site.	Methionine	186-189	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	43-47
32662333-7	2021	Mechanism of binding of these compounds to MPro is mainly provided by van der Waals interactions with the functionally important residues of the enzyme, such as His-41, Met-49, Cys-145, Met-165, and Gln-189 that play a role of the binding hot spots assisting the predicted molecules to effectively interact with the MPro active site.	Glutamine	199-202	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	43-47
32662333-7	2021	Mechanism of binding of these compounds to MPro is mainly provided by van der Waals interactions with the functionally important residues of the enzyme, such as His-41, Met-49, Cys-145, Met-165, and Gln-189 that play a role of the binding hot spots assisting the predicted molecules to effectively interact with the MPro active site.	Glutamine	199-202	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	316-320
32643550-5	2021	Herein, we evaluated the phenyl furoxan, a well-known exogenous NO donor to identify the possible potent inhibitors through in silico studies such as molecular docking as per target analysis for candidates bound to substrate binding pocket of SARS-COV-2 Mpro.	phenyl furoxan	25-39	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	254-258
32643550-7	2021	Furthermore, Molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) calculations revealed energetic contributions of key residues of Mpro in binding with potent furoxan derivatives 22, 26.	1,2,5-oxadiazole 2-oxide	167-174	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	139-143
32643550-9	2021	We envisaged that spiro-isoquinolino-piperidine-furoxan moieties can be used as effective ligand for SARS-CoV-2 Mpro inhibition due to the presence of key isoquinolino-piperidine skeleton with additional NO effect.	spiro-isoquinolino-piperidine	18-47	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	112-116
32643550-9	2021	We envisaged that spiro-isoquinolino-piperidine-furoxan moieties can be used as effective ligand for SARS-CoV-2 Mpro inhibition due to the presence of key isoquinolino-piperidine skeleton with additional NO effect.	1,2,5-oxadiazole 2-oxide	48-55	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	112-116
32643550-9	2021	We envisaged that spiro-isoquinolino-piperidine-furoxan moieties can be used as effective ligand for SARS-CoV-2 Mpro inhibition due to the presence of key isoquinolino-piperidine skeleton with additional NO effect.	isoquinolino-piperidine	24-47	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	112-116
32643552-11	2021	In conclusion, our study suggests that Withanoside V in Ashwagandha may be serve as a potential inhibitor against Mpro of SARS-CoV-2 to combat COVID-19 and may have an antiviral effect on nCoV.	withanoside	39-50	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	114-118
32396767-2	2021	In the present work, we have elucidated the mechanism of binding of two inhibitors, namely alpha-ketoamide and Z31792168, to SARS-CoV-2 main protease (Mpro or 3CLpro) by using all-atom molecular dynamics simulations and free energy calculations.	alpha-ketoamide	91-106	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	151-155
32602074-6	2021	Molecular docking, drug-likeness, X-Score, and toxicity analysis resulting in two lichen compounds, Calycin and Rhizocarpic acid with Mpro-inhibiting activity.	Calycin	100-107	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	134-138
32602074-6	2021	Molecular docking, drug-likeness, X-Score, and toxicity analysis resulting in two lichen compounds, Calycin and Rhizocarpic acid with Mpro-inhibiting activity.	rhizocarpic acid	112-128	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	134-138
32441299-5	2020	Using well-defined computational methods, we identified Glecaprevir and Maraviroc (MVC) as the best inhibitors of SARS-CoV-2 Mpro.	glecaprevir	56-67	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	125-129
32441299-5	2020	Using well-defined computational methods, we identified Glecaprevir and Maraviroc (MVC) as the best inhibitors of SARS-CoV-2 Mpro.	Maraviroc	72-81	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	125-129
32441299-7	2020	Glecaprevir and MVC bind to the conserved residues of substrate-binding pocket of SARS-CoV-2 Mpro.	glecaprevir	0-11	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	93-97
32321856-4	2020	The x-ray crystal structures of SARS-CoV-2 Mpro in complex with 11a or 11b, both determined at a resolution of 1.5 angstroms, showed that the aldehyde groups of 11a and 11b are covalently bound to cysteine 145 of Mpro Both compounds showed good pharmacokinetic properties in vivo, and 11a also exhibited low toxicity, which suggests that these compounds are promising drug candidates.	Aldehydes	142-150	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	43-47
32321856-4	2020	The x-ray crystal structures of SARS-CoV-2 Mpro in complex with 11a or 11b, both determined at a resolution of 1.5 angstroms, showed that the aldehyde groups of 11a and 11b are covalently bound to cysteine 145 of Mpro Both compounds showed good pharmacokinetic properties in vivo, and 11a also exhibited low toxicity, which suggests that these compounds are promising drug candidates.	Aldehydes	142-150	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	213-217
32321856-4	2020	The x-ray crystal structures of SARS-CoV-2 Mpro in complex with 11a or 11b, both determined at a resolution of 1.5 angstroms, showed that the aldehyde groups of 11a and 11b are covalently bound to cysteine 145 of Mpro Both compounds showed good pharmacokinetic properties in vivo, and 11a also exhibited low toxicity, which suggests that these compounds are promising drug candidates.	Cysteine	197-205	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	43-47
32448034-3	2021	In the current study, we report novel natural metabolites namely, ursolic acid, carvacrol and oleanolic acid as the potential inhibitors against main protease (Mpro) of COVID-19 by using integrated molecular modeling approaches.	ursolic acid	66-78	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	160-164
32448034-3	2021	In the current study, we report novel natural metabolites namely, ursolic acid, carvacrol and oleanolic acid as the potential inhibitors against main protease (Mpro) of COVID-19 by using integrated molecular modeling approaches.	carvacrol	80-89	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	160-164
32448034-3	2021	In the current study, we report novel natural metabolites namely, ursolic acid, carvacrol and oleanolic acid as the potential inhibitors against main protease (Mpro) of COVID-19 by using integrated molecular modeling approaches.	Oleanolic Acid	94-108	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	160-164
32448034-8	2021	ursolic acid, carvacrol and oleanolic acid could serve as potential inhibitors in regulating the Mpro protein"s function and controlling viral replication.	ursolic acid	0-12	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	97-101
32448034-8	2021	ursolic acid, carvacrol and oleanolic acid could serve as potential inhibitors in regulating the Mpro protein"s function and controlling viral replication.	carvacrol	14-23	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	97-101
32448034-8	2021	ursolic acid, carvacrol and oleanolic acid could serve as potential inhibitors in regulating the Mpro protein"s function and controlling viral replication.	Oleanolic Acid	28-42	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	97-101
32611087-5	2020	The largest sensitivity of Mpro to structural perturbations is located exactly around the catalytic site Cys-145 and coincides with the binding site of strong inhibitors.	Cysteine	105-108	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	27-31
32568613-0	2021	Evaluation of green tea polyphenols as novel corona virus (SARS CoV-2) main protease (Mpro) inhibitors - an in silico docking and molecular dynamics simulation study.	Polyphenols	24-35	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	86-90
32568613-5	2021	In order to find potent Mpro inhibitors, we have selected eight polyphenols from green tea, as these are already known to exert antiviral activity against many RNA viruses.	Polyphenols	64-75	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	24-28
32568613-6	2021	We have elucidated the binding affinities and binding modes between these polyphenols including a well-known Mpro inhibitor N3 (having binding affinity -7.0 kcal/mol) and Mpro using molecular docking studies.	Polyphenols	74-85	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	109-113
32568613-6	2021	We have elucidated the binding affinities and binding modes between these polyphenols including a well-known Mpro inhibitor N3 (having binding affinity -7.0 kcal/mol) and Mpro using molecular docking studies.	Polyphenols	74-85	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	171-175
32568613-7	2021	All eight polyphenols exhibit good binding affinity toward Mpro (-7.1 to -9.0 kcal/mol).	Polyphenols	10-21	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	59-63
32568613-8	2021	However, only three polyphenols (epigallocatechin gallate, epicatechingallate and gallocatechin-3-gallate) interact strongly with one or both catalytic residues (His41 and Cys145) of Mpro.	Polyphenols	20-31	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	183-187
32568613-8	2021	However, only three polyphenols (epigallocatechin gallate, epicatechingallate and gallocatechin-3-gallate) interact strongly with one or both catalytic residues (His41 and Cys145) of Mpro.	epigallocatechin gallate	33-57	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	183-187
32568613-8	2021	However, only three polyphenols (epigallocatechin gallate, epicatechingallate and gallocatechin-3-gallate) interact strongly with one or both catalytic residues (His41 and Cys145) of Mpro.	epicatechin gallate	59-77	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	183-187
32568613-8	2021	However, only three polyphenols (epigallocatechin gallate, epicatechingallate and gallocatechin-3-gallate) interact strongly with one or both catalytic residues (His41 and Cys145) of Mpro.	gallocatechin gallate	82-105	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	183-187
32568613-9	2021	Molecular dynamics simulations (100 ns) on these three Mpro-polyphenol systems further reveal that these complexes are highly stable, experience less conformational fluctuations and share similar degree of compactness.	Polyphenols	60-70	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	55-59
32568613-10	2021	Estimation of total number of intermolecular H-bond and MM-GBSA analysis affirm the stability of these three Mpro-polyphenol complexes.	Polyphenols	114-124	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	109-113
32568613-12	2021	Altogether, our study shows that these three polyphenols can be used as potential inhibitors against SARS CoV-2 Mpro and are promising drug candidates for COVID-19 treatment.Communicated by Ramaswamy H. Sarma.	Polyphenols	45-56	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	112-116
32568620-8	2021	Remdesivir is strongly forming h-bonds with crucial Mpro residues, Cys145, and His164.	remdesivir	0-10	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	52-56
32476576-8	2021	Furthermore, principal component analysis, free energy landscape and protein-ligand energy calculation studies revealed that these two compounds strongly bind to the catalytic core of the Mpro protein with higher efficacy than lopinavir, a standard antiretroviral of the protease inhibitor class.	Lopinavir	227-236	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	188-192
32406687-6	2020	Along with the highly potent drugs and/or molecules (such as nelfinavir) revealed in this study, the newly discovered binding mechanism paves the way for further optimizations and designs of Mpro"s inhibitors with a high binding affinity.	Nelfinavir	61-71	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	191-195
32431217-0	2021	Withanone and Caffeic Acid Phenethyl Ester are Predicted to Interact with Main Protease (Mpro) of SARS-CoV-2 and Inhibit its Activity.	withanone	0-9	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	89-93
32431217-0	2021	Withanone and Caffeic Acid Phenethyl Ester are Predicted to Interact with Main Protease (Mpro) of SARS-CoV-2 and Inhibit its Activity.	caffeic acid phenethyl ester	14-42	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	89-93
32396767-2	2021	In the present work, we have elucidated the mechanism of binding of two inhibitors, namely alpha-ketoamide and Z31792168, to SARS-CoV-2 main protease (Mpro or 3CLpro) by using all-atom molecular dynamics simulations and free energy calculations.	z31792168	111-120	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	151-155
32485652-5	2020	Peptidomimetic alpha-ketoamides represent prototypical inhibitors of Mpro.	alpha-ketoamides	15-31	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	69-73
32382072-1	2020	The antineoplastic drug carmofur is shown to inhibit the SARS-CoV-2 main protease (Mpro).	carmofur	24-32	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	83-87
32382072-2	2020	Here, the X-ray crystal structure of Mpro in complex with carmofur reveals that the carbonyl reactive group of carmofur is covalently bound to catalytic Cys145, whereas its fatty acid tail occupies the hydrophobic S2 subsite.	carmofur	58-66	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	37-41
32382072-2	2020	Here, the X-ray crystal structure of Mpro in complex with carmofur reveals that the carbonyl reactive group of carmofur is covalently bound to catalytic Cys145, whereas its fatty acid tail occupies the hydrophobic S2 subsite.	carmofur	111-119	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	37-41
32485652-7	2020	Here, we performed molecular docking and molecular dynamics simulations to further characterize the interaction of alpha-ketoamide 13b with the active site of the SARS-CoV-2 Mpro.	alpha-ketoamide	115-130	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	174-178
32485652-10	2020	Further, molecular dynamics simulations highlight the stability of the interaction of the alpha-ketoamide 13b ligand with the SARS-CoV-2 Mpro (DeltaG = -25.2 and -22.3 kcal/mol for protomers A and B).	alpha-ketoamide	90-105	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	137-141
32408699-5	2020	The compound with the best normalized docking score to SARS-CoV-2 Mpro was the sesquiterpene hydrocarbon (E)-beta-farnesene.	sesquiterpene hydrocarbon	79-104	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	66-70
32455534-11	2020	Furthermore, we identified the natural compounds (-)-taxifolin and rhamnetin as potential inhibitors of Mpro.	taxifolin	53-62	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	104-108
32455534-11	2020	Furthermore, we identified the natural compounds (-)-taxifolin and rhamnetin as potential inhibitors of Mpro.	rhamnetin	67-76	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	104-108
32412544-3	2020	Benzylidenechromanones, naturally occurring oxygen heterocyclic compounds, having capability to inhibit various protein and receptors, have been designed here to block mutant variety of coronavirus main protease enzyme (SARC-CoV-2 Mpro) isolated from 2019-nCoV with the assistance of molecular docking, bioinformatics and molecular electrostatic potential.	benzylidenechromanones	0-22	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	231-235
32412544-3	2020	Benzylidenechromanones, naturally occurring oxygen heterocyclic compounds, having capability to inhibit various protein and receptors, have been designed here to block mutant variety of coronavirus main protease enzyme (SARC-CoV-2 Mpro) isolated from 2019-nCoV with the assistance of molecular docking, bioinformatics and molecular electrostatic potential.	Oxygen	44-50	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	231-235
32412544-9	2020	The outcome reveals that the investigated benzylidenechromanones can be examined in the case of 2019-nCoV as potent inhibitory drug of SARC-CoV-2 Mpro, for their strong inhibition ability, high reactivity and effective pharmacological properties.	benzylidenechromanones	42-64	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	146-150
32408699-5	2020	The compound with the best normalized docking score to SARS-CoV-2 Mpro was the sesquiterpene hydrocarbon (E)-beta-farnesene.	beta-farnesene	105-123	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	66-70
32399094-8	2020	The number of hydrogen bonds between statins and amino acid residues of Mpro were 7, 4, and 3 for rosuvastatin, pravastatin, and atorvastatin, respectively, while other statins had two hydrogen bonds.	Hydrogen	14-22	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	72-76
32399094-8	2020	The number of hydrogen bonds between statins and amino acid residues of Mpro were 7, 4, and 3 for rosuvastatin, pravastatin, and atorvastatin, respectively, while other statins had two hydrogen bonds.	Rosuvastatin Calcium	98-110	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	72-76
32399094-8	2020	The number of hydrogen bonds between statins and amino acid residues of Mpro were 7, 4, and 3 for rosuvastatin, pravastatin, and atorvastatin, respectively, while other statins had two hydrogen bonds.	Pravastatin	112-123	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	72-76
32399094-8	2020	The number of hydrogen bonds between statins and amino acid residues of Mpro were 7, 4, and 3 for rosuvastatin, pravastatin, and atorvastatin, respectively, while other statins had two hydrogen bonds.	Atorvastatin	129-141	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	72-76
32399094-8	2020	The number of hydrogen bonds between statins and amino acid residues of Mpro were 7, 4, and 3 for rosuvastatin, pravastatin, and atorvastatin, respectively, while other statins had two hydrogen bonds.	Hydrogen	185-193	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	72-76
32399094-9	2020	Conclusions: These results indicate, based upon the binding energy of pitavastatin, rosuvastatin, lovastatin, and fluvastatin, that statins could be efficient SARS-CoV-2 Mpro inhibitors.	Lovastatin	98-108	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	170-174
32198291-3	2020	We report the x-ray structures of the unliganded SARS-CoV-2 Mpro and its complex with an alpha-ketoamide inhibitor.	alpha-ketoamide	89-104	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	60-64
33798836-3	2021	Flavonoids, especially rutin, have attracted considerable interest as a prospective SARS-CoV-2 main protease (Mpro) inhibitor.	Flavonoids	0-10	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	110-114
32511291-8	2020	AutoDock docking scores for 12 HCV protease inhibitors and 9 HIV-1 protease inhibitors were determined and compared to the docking scores for an alpha-ketoamide inhibitor of Mpro, which has recently been shown to inhibit SARS-CoV2 virus replication in cell culture.	alpha-ketoamide	145-160	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	174-178
32511291-9	2020	We identified eight HCV protease inhibitors that bound to the Mpro active site with higher docking scores than the alpha-ketoamide inhibitor, suggesting that these protease inhibitors may effectively bind to the Mpro active site.	alpha-ketoamide	115-130	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	212-216
33812315-6	2021	An accompanying preprint in bioRxiv [https://doi.org/10.1101/2020.08.03.234872] describes the synthesis of the cyclic peptide and the experimental validation as an inhibitor of SARS-CoV-2 Mpro.	Peptides, Cyclic	111-125	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	188-192
33794459-6	2021	For Mpro were, in kcal/mol: -9.36 for spirostan, -8.75 for N-(3-acetylglycyrrhetinoyl)-2-amino-propanol, -8.41 for alpha-amyrin, -8.35 for oleanane, -8.11 for taraxasterol, and -8.03 for glycyrrhetinic acid.	Spirostans	38-47	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	4-8
33794459-6	2021	For Mpro were, in kcal/mol: -9.36 for spirostan, -8.75 for N-(3-acetylglycyrrhetinoyl)-2-amino-propanol, -8.41 for alpha-amyrin, -8.35 for oleanane, -8.11 for taraxasterol, and -8.03 for glycyrrhetinic acid.	n-(3-acetylglycyrrhetinoyl)-2-amino-propanol	59-103	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	4-8
33794459-6	2021	For Mpro were, in kcal/mol: -9.36 for spirostan, -8.75 for N-(3-acetylglycyrrhetinoyl)-2-amino-propanol, -8.41 for alpha-amyrin, -8.35 for oleanane, -8.11 for taraxasterol, and -8.03 for glycyrrhetinic acid.	beta-amyrin	115-127	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	4-8
33794459-6	2021	For Mpro were, in kcal/mol: -9.36 for spirostan, -8.75 for N-(3-acetylglycyrrhetinoyl)-2-amino-propanol, -8.41 for alpha-amyrin, -8.35 for oleanane, -8.11 for taraxasterol, and -8.03 for glycyrrhetinic acid.	oleanane	139-147	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	4-8
33794459-6	2021	For Mpro were, in kcal/mol: -9.36 for spirostan, -8.75 for N-(3-acetylglycyrrhetinoyl)-2-amino-propanol, -8.41 for alpha-amyrin, -8.35 for oleanane, -8.11 for taraxasterol, and -8.03 for glycyrrhetinic acid.	taraxasterol	159-171	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	4-8
33794459-6	2021	For Mpro were, in kcal/mol: -9.36 for spirostan, -8.75 for N-(3-acetylglycyrrhetinoyl)-2-amino-propanol, -8.41 for alpha-amyrin, -8.35 for oleanane, -8.11 for taraxasterol, and -8.03 for glycyrrhetinic acid.	Glycyrrhetinic Acid	187-206	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	4-8
33798836-3	2021	Flavonoids, especially rutin, have attracted considerable interest as a prospective SARS-CoV-2 main protease (Mpro) inhibitor.	Rutin	23-28	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	110-114
33813274-5	2021	As two FDA-approved anti-hepatitis C virus (HCV) drugs, boceprevir, and telaprevir, have been shown to effectively inhibit SARS-CoV-2 by targeting the main protease (Mpro), here we used a high-throughput interface-based protein design strategy to identify mutational hotspots and potential signatures of adaptation in these drug binding sites of Mpro.	N-(3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl)-3-(2-((((1,1-dimethylethyl)amino)carbonyl)amino)-3,3-dimethyl-1-oxobutyl)-6,6-dimethyl-3-azabicyclo(3.1.0)hexan-2-carboxamide	56-66	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	166-170
33798836-4	2021	In this study, a database containing 2017 flavone analogs was prepared and screened against SARS-CoV-2 Mpro using the molecular docking technique.	flavone	42-49	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	103-107
33813274-5	2021	As two FDA-approved anti-hepatitis C virus (HCV) drugs, boceprevir, and telaprevir, have been shown to effectively inhibit SARS-CoV-2 by targeting the main protease (Mpro), here we used a high-throughput interface-based protein design strategy to identify mutational hotspots and potential signatures of adaptation in these drug binding sites of Mpro.	N-(3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl)-3-(2-((((1,1-dimethylethyl)amino)carbonyl)amino)-3,3-dimethyl-1-oxobutyl)-6,6-dimethyl-3-azabicyclo(3.1.0)hexan-2-carboxamide	56-66	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	346-350
33813274-5	2021	As two FDA-approved anti-hepatitis C virus (HCV) drugs, boceprevir, and telaprevir, have been shown to effectively inhibit SARS-CoV-2 by targeting the main protease (Mpro), here we used a high-throughput interface-based protein design strategy to identify mutational hotspots and potential signatures of adaptation in these drug binding sites of Mpro.	telaprevir	72-82	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	166-170
33813274-5	2021	As two FDA-approved anti-hepatitis C virus (HCV) drugs, boceprevir, and telaprevir, have been shown to effectively inhibit SARS-CoV-2 by targeting the main protease (Mpro), here we used a high-throughput interface-based protein design strategy to identify mutational hotspots and potential signatures of adaptation in these drug binding sites of Mpro.	telaprevir	72-82	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	346-350
33798836-5	2021	According to the results, 371 flavone analogs exhibited good potency towards Mpro with docking scores less than -9.0 kcal/mol.	flavone	30-37	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	77-81
33822421-5	2021	Computational analysis revealed that silibinin forms a stable complex with SARS-CoV-2 spike protein RBD, has good negative binding affinity with Mpro, and interacts with many residues on the active site of Mpro, thus supporting its potentiality in inhibiting viral entry and replication.	Silybin	37-46	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	145-149
33776065-6	2021	The binding energies of the stilbenolignan analogues were obtained from the molecular docking of SARS-CoV-2 Mpro.	stilbenolignan	28-42	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	108-112
33776065-10	2021	Furthermore, stilbenolignan analogues were studied to predict their binding affinities against SARS-CoV-2 Mpro using molecular modeling and simulation techniques, and the binding free energy calculations of all complexes were calculated using the molecular mechanics/Poisson-Boltzmann surface area (MM-PBSA) method.	stilbenolignan	13-27	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	106-110
33776065-11	2021	With the data presented here it has been observed that these analogues may be a good candidate for SARS-CoV-2 Mpro in vivo studies, so more research can be done on stilbenolignan analogues.	stilbenolignan	164-178	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	110-114
33776065-0	2021	In silico studies on stilbenolignan analogues as SARS-CoV-2 Mpro inhibitors.	stilbenolignan	21-35	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	60-64
33776065-4	2021	The present study reports a molecular docking study of the stilbenolignans and SARS-CoV-2 main protease (SARS-CoV-2 Mpro) inhibitors.	stilbenolignans	59-74	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	116-120
33776065-5	2021	The detailed interactions between the stilbenolignan analogues and SARS-CoV-2 Mpro inhibitors were determined as hydrophobic bonds, hydrogen bonds and electronic bonds, inhibition activity, ligand efficiency, bonding type and distance and etc.	stilbenolignan	38-52	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	78-82
33822421-5	2021	Computational analysis revealed that silibinin forms a stable complex with SARS-CoV-2 spike protein RBD, has good negative binding affinity with Mpro, and interacts with many residues on the active site of Mpro, thus supporting its potentiality in inhibiting viral entry and replication.	Silybin	37-46	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	206-210
33807773-9	2021	Our results-obtained in silico and in vitro-prove that silybin and silymarin, respectively, are able to inhibit Mpro, representing a possible food-derived natural compound that is useful as a therapeutic strategy against COVID-19.	Silybin	55-62	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	112-116
33764269-4	2021	To test this hypothesis, a total of 79 isatin derivatives, which inhibited Mpro activity under in vitro conditions, were selected from the literature, and then screened through AutoDock Vina.	Isatin	39-45	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	75-79
33802860-0	2021	Is PF-00835231 a Pan-SARS-CoV-2 Mpro Inhibitor?	PF-00835231	3-14	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	32-36
33804129-5	2021	We also found that the metal-modified Methisazone had higher affinity for PlPr and MPro.	Metals	23-28	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	83-87
33804129-5	2021	We also found that the metal-modified Methisazone had higher affinity for PlPr and MPro.	Methisazone	38-49	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	83-87
33807773-9	2021	Our results-obtained in silico and in vitro-prove that silybin and silymarin, respectively, are able to inhibit Mpro, representing a possible food-derived natural compound that is useful as a therapeutic strategy against COVID-19.	Silymarin	67-76	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	112-116
33236176-3	2021	A library of 44 citrus flavonoids was screened against the highly conserved Main Protease (Mpro) of SARS-CoV-2 using molecular docking.	Flavonoids	23-33	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	91-95
33236176-7	2021	It was observed that out of the 44 citrus flavonoids, five compounds showed lower binding energy with Mpro than the co-crystal ligand.	Flavonoids	42-52	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	102-106
34933561-0	2022	The Inhibition of SARS-CoV-2 3CL Mpro by Graphene and Its Derivatives from Molecular Dynamics Simulations.	Graphite	41-49	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	33-37
34785822-0	2022	Dietary polyphenols mitigate SARS-CoV-2 main protease (Mpro) - Molecular Dynamics, Molecular Mechanics, and Density Functional Theory Investigations.	Polyphenols	8-19	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	55-59
34785822-3	2022	In this study, the inhibitory potential of fifty (50) dietary polyphenols against Coronavirus (SARS-CoV-2) main protease (Mpro) was conducted using Autodock Vina Molecular docking tool.	Polyphenols	62-73	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	122-126
34815178-2	2022	Here, we showed that heparin interacts with the Mpro of SARS-CoV-2 and inhibits its activity.	Heparin	21-28	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	48-52
34815178-3	2022	Protein fluorescence quenching showed that heparin strongly binds to the Mpro protein with dissociation constants KD of 16.66 and 31.60 muM at 25 and 35  C, respectively.	Heparin	43-50	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	73-77
34815178-5	2022	Fluorescence resonance energy transfer (FRET) assay demonstrated that heparin inhibits the proteolytic activity of Mpro with an inhibition constant Ki of 6.9 nM and a half maximal inhibitory concentrations (IC50) of 7.8 +- 2.6 nM.	Heparin	70-77	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	115-119
34815178-6	2022	Furthermore, molecular docking analysis revealed that the recognition and binding groups of heparin within the active site of SARS-CoV-2 Mpro provide important new information for the characteristics of the interactions of heparin with the protease.	Heparin	92-99	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	137-141
34815178-6	2022	Furthermore, molecular docking analysis revealed that the recognition and binding groups of heparin within the active site of SARS-CoV-2 Mpro provide important new information for the characteristics of the interactions of heparin with the protease.	Heparin	223-230	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	137-141
34815178-7	2022	Our finding suggested that heparin might have a potential role in inhibiting SARS-CoV-2 infection through inhibiting Mpro activity of SARS-CoV-2.	Heparin	27-34	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	117-121
34815586-9	2022	The docked structures were examined and resulted in the identification of six highly promising DAAs i.e. beclabuvir, elbasvir, paritaprevir, grazoprevir, simeprevir, and asunapevir exhibiting high theoretical binding affinity to Mpro from SARS-CoV-2 in comparison to other DAAs.	daas	95-99	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	229-233
34815586-9	2022	The docked structures were examined and resulted in the identification of six highly promising DAAs i.e. beclabuvir, elbasvir, paritaprevir, grazoprevir, simeprevir, and asunapevir exhibiting high theoretical binding affinity to Mpro from SARS-CoV-2 in comparison to other DAAs.	8-cyclohexyl-N-((dimethylamino)sulfonyl)-1,1a,2,12b-tetrahydro-11-methoxy-1a-((3-methyl-3,8-diazabicyclo(3.2.1)oct-8-yl)carbonyl)cycloprop(d)indolo(2,1-a)(2)benzazepine-5-carboxamide	105-115	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	229-233
34815586-9	2022	The docked structures were examined and resulted in the identification of six highly promising DAAs i.e. beclabuvir, elbasvir, paritaprevir, grazoprevir, simeprevir, and asunapevir exhibiting high theoretical binding affinity to Mpro from SARS-CoV-2 in comparison to other DAAs.	2-(pyrrolidin-2-yl)-5-(2-(4-(5-(pyrrolidin-2-yl)-1H-imidazol-2-yl)phenyl)benzofuran-5-yl)-1H-imidazole	117-125	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	229-233
34815586-9	2022	The docked structures were examined and resulted in the identification of six highly promising DAAs i.e. beclabuvir, elbasvir, paritaprevir, grazoprevir, simeprevir, and asunapevir exhibiting high theoretical binding affinity to Mpro from SARS-CoV-2 in comparison to other DAAs.	paritaprevir	127-139	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	229-233
34815586-9	2022	The docked structures were examined and resulted in the identification of six highly promising DAAs i.e. beclabuvir, elbasvir, paritaprevir, grazoprevir, simeprevir, and asunapevir exhibiting high theoretical binding affinity to Mpro from SARS-CoV-2 in comparison to other DAAs.	grazoprevir	141-152	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	229-233
34815586-9	2022	The docked structures were examined and resulted in the identification of six highly promising DAAs i.e. beclabuvir, elbasvir, paritaprevir, grazoprevir, simeprevir, and asunapevir exhibiting high theoretical binding affinity to Mpro from SARS-CoV-2 in comparison to other DAAs.	Simeprevir	154-164	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	229-233
34815586-9	2022	The docked structures were examined and resulted in the identification of six highly promising DAAs i.e. beclabuvir, elbasvir, paritaprevir, grazoprevir, simeprevir, and asunapevir exhibiting high theoretical binding affinity to Mpro from SARS-CoV-2 in comparison to other DAAs.	asunapevir	170-180	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	229-233
34815586-10	2022	Furthermore, the post docking analysis revealed that Cys145, Glu166, His163, Thr26, His41, and Met165 played potential role for the binding of these DAAs inside binding site of Mpro.	daas	149-153	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	177-181
34793155-5	2022	Furthermore, using room-temperature X-ray crystallography, we show that MCULE-5948770040 binds to a cleft in the primary binding site of Mpro forming stable hydrogen bond and hydrophobic interactions.	Hydrogen	157-165	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	137-141
34933561-6	2022	By using molecular dynamics simulations, we study the interactions between SARS-CoV-2 3CL Mpro and graphene-related materials (GRMs): IG, DG, and GO.	Graphite	99-107	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	90-94
34242492-3	2022	MPI1-9, GC376 and 11a all contain an aldehyde for the formation of a reversible covalent hemiacetal adduct with the MPro active site cysteine and 10-1, 10-2 and 10-3 contain a labile ester to exchange with the MPro active site cysteine for the formation of a thioester.	Aldehydes	37-45	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	116-120
34655918-6	2022	Here, our aim was to extend our previous studies, with hypericin and cyanidin-3-O-glucoside, as potential inhibitors of the SARS-CoV-2 Mpro.	hypericin	55-64	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	135-139
34242492-3	2022	MPI1-9, GC376 and 11a all contain an aldehyde for the formation of a reversible covalent hemiacetal adduct with the MPro active site cysteine and 10-1, 10-2 and 10-3 contain a labile ester to exchange with the MPro active site cysteine for the formation of a thioester.	Hemiacetal	89-99	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	116-120
34242492-3	2022	MPI1-9, GC376 and 11a all contain an aldehyde for the formation of a reversible covalent hemiacetal adduct with the MPro active site cysteine and 10-1, 10-2 and 10-3 contain a labile ester to exchange with the MPro active site cysteine for the formation of a thioester.	Cysteine	133-141	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	116-120
34242492-3	2022	MPI1-9, GC376 and 11a all contain an aldehyde for the formation of a reversible covalent hemiacetal adduct with the MPro active site cysteine and 10-1, 10-2 and 10-3 contain a labile ester to exchange with the MPro active site cysteine for the formation of a thioester.	Esters	183-188	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	210-214
34242492-3	2022	MPI1-9, GC376 and 11a all contain an aldehyde for the formation of a reversible covalent hemiacetal adduct with the MPro active site cysteine and 10-1, 10-2 and 10-3 contain a labile ester to exchange with the MPro active site cysteine for the formation of a thioester.	Cysteine	227-235	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	210-214
34655918-6	2022	Here, our aim was to extend our previous studies, with hypericin and cyanidin-3-O-glucoside, as potential inhibitors of the SARS-CoV-2 Mpro.	cyanidin-3-o-glucoside	69-91	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	135-139
34655918-8	2022	We also invoked PELE Monte Carlo simulations which indicate that both hypericin and cyanidin-3-O-glucoside preferentially interact with the Mpro active site and known allosteric sites.	hypericin	70-79	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	140-144
34655918-8	2022	We also invoked PELE Monte Carlo simulations which indicate that both hypericin and cyanidin-3-O-glucoside preferentially interact with the Mpro active site and known allosteric sites.	cyanidin-3-o-glucoside	84-106	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	140-144
34655918-9	2022	For further validation, we performed an in vitro enzymatic activity assay that demonstrated that hypericin and cyanidin-3-O-glucoside inhibit Mpro activity in a dose-dependent manner at biologically relevant (muM) concentrations.	hypericin	97-106	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	142-146
34655918-9	2022	For further validation, we performed an in vitro enzymatic activity assay that demonstrated that hypericin and cyanidin-3-O-glucoside inhibit Mpro activity in a dose-dependent manner at biologically relevant (muM) concentrations.	cyanidin-3-o-glucoside	111-133	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	142-146
34904062-1	2022	A coherent account of the reaction mechanistic details, structural modifications, and inhibition potentials of antineoplastic drug carmofur and its modified analogs to inhibition of SARS-CoV-2 main protease (Mpro) is reported.	carmofur	131-139	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	208-212
34729030-9	2022	Conclusion: In conclusion, findings of the current study suggest that selected diterpenoids were predicted to be the significant phytonutrient-based inhibitor against SARS-CoV-2 6LU7 (Mpro).	Diterpenes	79-91	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	184-188
34904062-6	2022	Compounds with CH2NH2 and CH2F at N11 positions of carmofur revealed high thermodynamic stability to complexation with Mpro but induced no change in substrate-binding pocket comparable to carmofur.	Methylene, 1-amino-	15-21	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	119-123
34904062-6	2022	Compounds with CH2NH2 and CH2F at N11 positions of carmofur revealed high thermodynamic stability to complexation with Mpro but induced no change in substrate-binding pocket comparable to carmofur.	Fluoromethyl radical	26-30	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	119-123
34904062-6	2022	Compounds with CH2NH2 and CH2F at N11 positions of carmofur revealed high thermodynamic stability to complexation with Mpro but induced no change in substrate-binding pocket comparable to carmofur.	carmofur	51-59	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	119-123
34904062-10	2022	We believe that our characterization of mechanistic details and structural modification on Mpro/carmofur complex will significantly intensify researchers" understanding of this system, and consequently help them to take advantage of results into practice and design various valuable derivatives for inhibition of SARS-CoV-2 main protease.	carmofur	96-104	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	91-95
34926138-1	2022	2-Phenoxyacetamide group has been identified as one of markers in the discovery and development of SARS-CoV-2 antiviral agent through its main protease (Mpro) inhibition pathway.	2-Phenoxyacetamide	0-18	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	153-157
34926138-2	2022	This study aims to study a series of 2-phenoxyacetamide derivatives using in silico method toward SARS-CoV-2 Mpro as the protein target.	2-Phenoxyacetamide	37-55	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	109-113
34926138-8	2022	Based on the efficiency percentage, all hits meet the criteria as drug candidates by showing 84-88% leading to a conclusion that 2-phenoxyacetamide derivatives are beneficial to be marked as the lead compound for SARS-CoV-2 Mpro inhibitor.	2-Phenoxyacetamide	129-147	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	224-228
34986429-5	2022	Molecular dynamics (MD) simulations confirmed the stability of their Mpro complexes, with the MMPBSA binding free energy (DeltaGbind) ranging between -124 kJ/mol (glecaprevir) and -28.2 kJ/mol (velpatasvir).	glecaprevir	163-174	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	69-73
34986429-5	2022	Molecular dynamics (MD) simulations confirmed the stability of their Mpro complexes, with the MMPBSA binding free energy (DeltaGbind) ranging between -124 kJ/mol (glecaprevir) and -28.2 kJ/mol (velpatasvir).	velpatasvir	194-205	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	69-73
34986429-8	2022	Glecaprevir and nelfinavir (DeltaGbind = -95.4 kJ/mol) appear to be the most effective antiviral drugs against Mpro.	glecaprevir	0-11	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	111-115
34986429-8	2022	Glecaprevir and nelfinavir (DeltaGbind = -95.4 kJ/mol) appear to be the most effective antiviral drugs against Mpro.	Nelfinavir	16-26	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	111-115
34305175-5	2021	Therefore, in this study, a mechanistic insight of intermolecular interactions between teicoplanin and SARS-CoV-2 main protease (MPro) has been scrutinized by molecular docking.	Teicoplanin	87-98	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	129-133
34961411-5	2021	The molecules 5-O-Feruloyl-quinic acid, 3-Caffeoyl-quinic acid, 5-O-Coumaroyl-D-quinic acid, Epicatechin and Catechin showed promising binding affinity with SARS-CoV-2 Main protease (MPro; PDB ID: 6LU7; responsible for viral replication) and Human Angiotensin Converting Enzyme-2 (ACE2; PDB ID: 1R4L; mediate viral entry in the host).	5-o-feruloyl-quinic acid	14-38	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	183-187
34961411-5	2021	The molecules 5-O-Feruloyl-quinic acid, 3-Caffeoyl-quinic acid, 5-O-Coumaroyl-D-quinic acid, Epicatechin and Catechin showed promising binding affinity with SARS-CoV-2 Main protease (MPro; PDB ID: 6LU7; responsible for viral replication) and Human Angiotensin Converting Enzyme-2 (ACE2; PDB ID: 1R4L; mediate viral entry in the host).	Chlorogenic Acid	40-62	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	183-187
34961411-5	2021	The molecules 5-O-Feruloyl-quinic acid, 3-Caffeoyl-quinic acid, 5-O-Coumaroyl-D-quinic acid, Epicatechin and Catechin showed promising binding affinity with SARS-CoV-2 Main protease (MPro; PDB ID: 6LU7; responsible for viral replication) and Human Angiotensin Converting Enzyme-2 (ACE2; PDB ID: 1R4L; mediate viral entry in the host).	5-o-coumaroyl-d-quinic acid	64-91	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	183-187
34961411-5	2021	The molecules 5-O-Feruloyl-quinic acid, 3-Caffeoyl-quinic acid, 5-O-Coumaroyl-D-quinic acid, Epicatechin and Catechin showed promising binding affinity with SARS-CoV-2 Main protease (MPro; PDB ID: 6LU7; responsible for viral replication) and Human Angiotensin Converting Enzyme-2 (ACE2; PDB ID: 1R4L; mediate viral entry in the host).	Catechin	93-104	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	183-187
34961411-5	2021	The molecules 5-O-Feruloyl-quinic acid, 3-Caffeoyl-quinic acid, 5-O-Coumaroyl-D-quinic acid, Epicatechin and Catechin showed promising binding affinity with SARS-CoV-2 Main protease (MPro; PDB ID: 6LU7; responsible for viral replication) and Human Angiotensin Converting Enzyme-2 (ACE2; PDB ID: 1R4L; mediate viral entry in the host).	Catechin	109-117	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	183-187
34174194-7	2021	Application against an existing SARS-CoV Mpro reversible inhibitor led to an acrylamide inhibitor series with low micromolar IC50 values against SARS-CoV-2 Mpro.	Acrylamide	77-87	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	41-45
34174194-7	2021	Application against an existing SARS-CoV Mpro reversible inhibitor led to an acrylamide inhibitor series with low micromolar IC50 values against SARS-CoV-2 Mpro.	Acrylamide	77-87	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	156-160
34860011-4	2021	In this study we describe the rational design of covalent SARS-CoV-2 Mpro inhibitors with novel cysteine reactive warheads including dichloroacetamide, dibromoacetamide, tribromoacetamide, 2-bromo-2,2-dichloroacetamide, and 2-chloro-2,2-dibromoacetamide.	Cysteine	96-104	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	69-73
34658419-7	2021	Interestingly, the results are found quite encouraging where the binding affinity and inhibition constant were found to be -7.14 kcal/mol and 5.82 muM for ligand (H2L) and -6.18 kcal/mol and 0.76 muM for complex (Cu(L)(phen))(1) with Mpro protein.	h2l	163-166	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	234-238
34658419-9	2021	For instance, the binding affinity of ligand and complex was found to be better than docking results of chloroquine (-6.293 kcal/mol), hydroxychloroquine (-5.573 kcal/mol) and remdesivir (-6.352 kcal/mol) with Mpro protein.	Chloroquine	104-115	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	210-214
34658419-9	2021	For instance, the binding affinity of ligand and complex was found to be better than docking results of chloroquine (-6.293 kcal/mol), hydroxychloroquine (-5.573 kcal/mol) and remdesivir (-6.352 kcal/mol) with Mpro protein.	Hydroxychloroquine	135-153	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	210-214
34658419-9	2021	For instance, the binding affinity of ligand and complex was found to be better than docking results of chloroquine (-6.293 kcal/mol), hydroxychloroquine (-5.573 kcal/mol) and remdesivir (-6.352 kcal/mol) with Mpro protein.	remdesivir	176-186	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	210-214
34305175-7	2021	Binding energies of teicoplanin-MPro complex were estimated by Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) computations from docking and simulated trajectories.	Teicoplanin	20-31	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	32-36
34924801-6	2022	On the basis of binding modes and dynamics studies of protein-ligand intercations, ginsenoside Rg2, saikosaponin A, somniferine were found to be the most potent (in silico) inhibitors potentially active against Mpro, PLpro and RdRp, respectively.	saikosaponin D	100-114	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	211-215
34906016-4	2021	Therefore, current study utilises various computational tools to screen and evaluate all the discovered A/S derivatives to inhibit the Mpro enzyme for its anti-viral activity.	Sulfur	106-107	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	135-139
34924801-6	2022	On the basis of binding modes and dynamics studies of protein-ligand intercations, ginsenoside Rg2, saikosaponin A, somniferine were found to be the most potent (in silico) inhibitors potentially active against Mpro, PLpro and RdRp, respectively.	Somniferine	116-127	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	211-215
34924801-6	2022	On the basis of binding modes and dynamics studies of protein-ligand intercations, ginsenoside Rg2, saikosaponin A, somniferine were found to be the most potent (in silico) inhibitors potentially active against Mpro, PLpro and RdRp, respectively.	ginsenoside Rg2	83-98	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	211-215
34938188-8	2021	The inhibition of Mpro by boceprevir, telaprevir, GC-376, PF-00835231, or thimerosal was investigated.	N-(3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl)-3-(2-((((1,1-dimethylethyl)amino)carbonyl)amino)-3,3-dimethyl-1-oxobutyl)-6,6-dimethyl-3-azabicyclo(3.1.0)hexan-2-carboxamide	26-36	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	18-22
34705466-6	2021	In vitro enzyme inhibition assays and room-temperature X-ray structures demonstrated the effect of chemical modifications on Mpro inhibition, showing that (1) maintaining correct geometry of an inhibitor"s P1 group is essential to preserve the hydrogen bond with the protonated His163; (2) a positively charged linker is preferred; and (3) subsite S2 prefers nonbulky modestly electronegative groups.	Hydrogen	244-252	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	125-129
34938188-8	2021	The inhibition of Mpro by boceprevir, telaprevir, GC-376, PF-00835231, or thimerosal was investigated.	Thimerosal	74-84	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	18-22
34865653-5	2021	RESULTS: In this study, we first combined the fluorescence polarization (FP) technique with biotin-avidin system (BAS) to develop a novel and step-by-step sandwich-like FP screening assay to quickly identify SARS-CoV-2 Mpro inhibitors from a natural product library.	Biotin	92-98	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	219-223
34438124-3	2021	Herein, a set of 1,4-naphthoquinones with juglone skeleton were prepared and evaluated for the inhibitory efficacy against SARS-CoV-2 Mpro.	1,4-naphthoquinone	17-36	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	134-138
34438124-3	2021	Herein, a set of 1,4-naphthoquinones with juglone skeleton were prepared and evaluated for the inhibitory efficacy against SARS-CoV-2 Mpro.	juglone	42-49	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	134-138
34438124-6	2021	The most active compound, 2-acetyl-8-methoxy-1,4-naphthoquinone (15), which exhibited much higher potency in enzyme inhibitions than shikonin as the positive control, displayed an IC50 value of 72.07 +- 4.84 nM towards Mpro-mediated hydrolysis of the fluorescently labeled peptide.	2-Acetyl-8-methoxy-1,4-naphthoquinone	26-63	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	219-223
34438124-6	2021	The most active compound, 2-acetyl-8-methoxy-1,4-naphthoquinone (15), which exhibited much higher potency in enzyme inhibitions than shikonin as the positive control, displayed an IC50 value of 72.07 +- 4.84 nM towards Mpro-mediated hydrolysis of the fluorescently labeled peptide.	shikonin	133-141	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	219-223
34885967-5	2021	In this work, the interaction mechanism of four HIV protease inhibitors Darunavir (DRV), Lopinavir (LPV), Nelfinavir (NFV), and Ritonavire (RTV) targeting SARS-CoV-2 Mpro was explored by applying docking, molecular dynamics (MD) simulations, and MM-GBSA methods using the broad-spectrum antiviral drug Ribavirin (RBV) as the negative and nonspecific control.	Darunavir	72-81	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	166-170
34885967-5	2021	In this work, the interaction mechanism of four HIV protease inhibitors Darunavir (DRV), Lopinavir (LPV), Nelfinavir (NFV), and Ritonavire (RTV) targeting SARS-CoV-2 Mpro was explored by applying docking, molecular dynamics (MD) simulations, and MM-GBSA methods using the broad-spectrum antiviral drug Ribavirin (RBV) as the negative and nonspecific control.	Darunavir	83-86	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	166-170
34865653-6	2021	Using this screening assay, dieckol, a natural phlorotannin component extracted from a Chinese traditional medicine Ecklonia cava, was identified as a novel competitive inhibitor against SARS-CoV-2 Mpro in vitro with an IC50 value of 4.5 +- 0.4 microM.	dieckol	28-35	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	198-202
34885967-5	2021	In this work, the interaction mechanism of four HIV protease inhibitors Darunavir (DRV), Lopinavir (LPV), Nelfinavir (NFV), and Ritonavire (RTV) targeting SARS-CoV-2 Mpro was explored by applying docking, molecular dynamics (MD) simulations, and MM-GBSA methods using the broad-spectrum antiviral drug Ribavirin (RBV) as the negative and nonspecific control.	ritonavire	128-138	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	166-170
34885967-5	2021	In this work, the interaction mechanism of four HIV protease inhibitors Darunavir (DRV), Lopinavir (LPV), Nelfinavir (NFV), and Ritonavire (RTV) targeting SARS-CoV-2 Mpro was explored by applying docking, molecular dynamics (MD) simulations, and MM-GBSA methods using the broad-spectrum antiviral drug Ribavirin (RBV) as the negative and nonspecific control.	Ritonavir	140-143	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	166-170
34885967-5	2021	In this work, the interaction mechanism of four HIV protease inhibitors Darunavir (DRV), Lopinavir (LPV), Nelfinavir (NFV), and Ritonavire (RTV) targeting SARS-CoV-2 Mpro was explored by applying docking, molecular dynamics (MD) simulations, and MM-GBSA methods using the broad-spectrum antiviral drug Ribavirin (RBV) as the negative and nonspecific control.	Ribavirin	302-311	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	166-170
34885967-5	2021	In this work, the interaction mechanism of four HIV protease inhibitors Darunavir (DRV), Lopinavir (LPV), Nelfinavir (NFV), and Ritonavire (RTV) targeting SARS-CoV-2 Mpro was explored by applying docking, molecular dynamics (MD) simulations, and MM-GBSA methods using the broad-spectrum antiviral drug Ribavirin (RBV) as the negative and nonspecific control.	Ribavirin	313-316	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	166-170
34885967-6	2021	Our results revealed that LPV, RTV, and NFV have higher binding affinities with Mpro, and they all interact with catalytic residues His41 and the other two key amino acids Met49 and Met165.	Lopinavir	26-29	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	80-84
34865653-7	2021	Additionally, dieckol exhibited a high affinity with SARS-CoV-2 Mpro using surface plasmon resonance (SPR) analysis and could bind to the catalytic sites of Mpro through hydrogen-bond interactions in the predicted docking model.	dieckol	14-21	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	64-68
34885967-7	2021	Pharmacophore model analysis further revealed that the aromatic ring, hydrogen bond donor, and hydrophobic group are the essential infrastructure of Mpro inhibitors.	Hydrogen	70-78	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	149-153
34865653-7	2021	Additionally, dieckol exhibited a high affinity with SARS-CoV-2 Mpro using surface plasmon resonance (SPR) analysis and could bind to the catalytic sites of Mpro through hydrogen-bond interactions in the predicted docking model.	dieckol	14-21	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	157-161
34865653-7	2021	Additionally, dieckol exhibited a high affinity with SARS-CoV-2 Mpro using surface plasmon resonance (SPR) analysis and could bind to the catalytic sites of Mpro through hydrogen-bond interactions in the predicted docking model.	Hydrogen	170-178	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	64-68
34865653-7	2021	Additionally, dieckol exhibited a high affinity with SARS-CoV-2 Mpro using surface plasmon resonance (SPR) analysis and could bind to the catalytic sites of Mpro through hydrogen-bond interactions in the predicted docking model.	Hydrogen	170-178	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	157-161
34865653-8	2021	CONCLUSIONS: This innovative sandwich-like FP screening assay enables the rapid discovery of antiviral agents targeting viral proteases, and dieckol will be an excellent lead compound for generating more potent and selective antiviral agents targeting SARS-CoV-2 Mpro.	dieckol	141-148	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	263-267
34809523-5	2021	In the present study, a 3D structure of SARS-CoV-2 Mpro protein was used for the rational setting of inhibitors to the binding pocket of enzyme which proposed that phenyl furoxan derivative gets efficiently dock in the target pocket.	phenyl furoxan	164-178	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	51-55
34537554-0	2021	Investigation of structural analogs of hydroxychloroquine for SARS-CoV-2 main protease (Mpro): A computational drug discovery study.	Hydroxychloroquine	39-57	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	88-92
34537554-2	2021	Multiple analysis of crystal structures reveals the presence of W1, W2, and W3 water locations in the active site pocket of Mpro; W1 and W2 are unstable and are weakly bonded with protein in comparison to W3 of Mpro-native.	Water	79-84	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	124-128
34537554-4	2021	Virtual screening is employed to find out best analogs of HCQ, molecular docking is used for water displacement from catalytic region of Mpro, and finally, MD simulations are conducted for validation of these findings.	Hydroxychloroquine	58-61	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	137-141
34537554-4	2021	Virtual screening is employed to find out best analogs of HCQ, molecular docking is used for water displacement from catalytic region of Mpro, and finally, MD simulations are conducted for validation of these findings.	Water	93-98	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	137-141
34537554-6	2021	Finally, MD results demonstrate (i) HCQ occupies W1 and W2 positions, but its analogs (indacaterol and ZINC28706440) are inadequate to retain either W1 or W2 (ii) His41 and Asp187 are stabilized by W3 in Mpro-native and His41, Cys145 and HCQ by W7 in ZINC28706440, and W4, W5, and W6 make water mediated bridge between indacaterol with His41.	indacaterol	319-330	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	204-208
34848758-8	2021	Molecular docking studies estimate a good binding propensity of DAPH+Cl- with non-structural proteins (nsp2 and nsp7-nsp-8) and the main protease (Mpro) of SARS-CoV-2.	4,5-dianilinophthalimide	64-68	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	147-151
34848758-9	2021	The molecular dynamics simulation studies attribute the conformationally stable structures of the DAPH+Cl- bound Mpro and nsp2, nsp7-nsp8 complexes as evident from the considerable binding energy values, - 19.2 +- 0.3, - 25.7 +- 0.1, and - 24.5 +- 0.7 kcal/mol, respectively.	4,5-dianilinophthalimide	98-102	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	113-117
34842499-6	2021	Interestingly, the results are found quite encouraging where the binding affinity and inhibition constant was found to be -6.6 kcal/mol and 2.358 microM, respectively, for the best docked confirmation of complex (Ni(L)(DMF))(1) with Mpro protein.	ni(l)(dmf))	213-224	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	233-237
34842499-8	2021	For instance, the binding affinity of complex (Ni(L)(DMF))(1) is found to be better than that of recently docking results of anti-SARS-CoV-2 drugs like chloroquine (-6.293 kcal/mol), hydroxychloroquine (-5.573 kcal/mol) and remdesivir (-6.352 kcal/mol) when targeted to the active-site of SARS-CoV-2 Mpro.	ni(l)(dmf))	47-58	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	300-304
34842499-8	2021	For instance, the binding affinity of complex (Ni(L)(DMF))(1) is found to be better than that of recently docking results of anti-SARS-CoV-2 drugs like chloroquine (-6.293 kcal/mol), hydroxychloroquine (-5.573 kcal/mol) and remdesivir (-6.352 kcal/mol) when targeted to the active-site of SARS-CoV-2 Mpro.	Chloroquine	152-163	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	300-304
34842499-8	2021	For instance, the binding affinity of complex (Ni(L)(DMF))(1) is found to be better than that of recently docking results of anti-SARS-CoV-2 drugs like chloroquine (-6.293 kcal/mol), hydroxychloroquine (-5.573 kcal/mol) and remdesivir (-6.352 kcal/mol) when targeted to the active-site of SARS-CoV-2 Mpro.	Hydroxychloroquine	183-201	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	300-304
34842499-8	2021	For instance, the binding affinity of complex (Ni(L)(DMF))(1) is found to be better than that of recently docking results of anti-SARS-CoV-2 drugs like chloroquine (-6.293 kcal/mol), hydroxychloroquine (-5.573 kcal/mol) and remdesivir (-6.352 kcal/mol) when targeted to the active-site of SARS-CoV-2 Mpro.	remdesivir	224-234	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	300-304
34649146-6	2021	Through text mining, thirty phytochemicals were reported from B. asiatica, of which, three phytochemicals (Berbamine, Oxyacanthine, and Rutin) show high affinity with the SARS-CoV-2 Mpro and exhibited favorable intermolecular interactions with the catalytic residues (His41 and Cys145) and other essential residues.	berbamine	107-116	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	182-186
34649146-6	2021	Through text mining, thirty phytochemicals were reported from B. asiatica, of which, three phytochemicals (Berbamine, Oxyacanthine, and Rutin) show high affinity with the SARS-CoV-2 Mpro and exhibited favorable intermolecular interactions with the catalytic residues (His41 and Cys145) and other essential residues.	oxyacanthine	118-130	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	182-186
34649146-6	2021	Through text mining, thirty phytochemicals were reported from B. asiatica, of which, three phytochemicals (Berbamine, Oxyacanthine, and Rutin) show high affinity with the SARS-CoV-2 Mpro and exhibited favorable intermolecular interactions with the catalytic residues (His41 and Cys145) and other essential residues.	Rutin	136-141	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	182-186
34649146-8	2021	The number of H-bonds and MMPBSA results also demonstrates that Berbamine, Oxyacanthine, and Rutin are potent Mpro inhibitors having free energy of -20.79, -33.35, and -31.12 kcal mol-1 respectively.	berbamine	64-73	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	110-114
34649146-8	2021	The number of H-bonds and MMPBSA results also demonstrates that Berbamine, Oxyacanthine, and Rutin are potent Mpro inhibitors having free energy of -20.79, -33.35, and -31.12 kcal mol-1 respectively.	oxyacanthine	75-87	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	110-114
34649146-8	2021	The number of H-bonds and MMPBSA results also demonstrates that Berbamine, Oxyacanthine, and Rutin are potent Mpro inhibitors having free energy of -20.79, -33.35, and -31.12 kcal mol-1 respectively.	Rutin	93-98	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	110-114
34821532-6	2021	Dietary bioactives from three ayurvedic medicinal herbs, 18 beta-glycyrrhetinic acid (DeltaG = 8.86 kcal/mol), Solanocapsine (DeltaG = 8.59 kcal/mol), and Vasicoline (DeltaG = 7.34 kcal/mol), showed high-affinity binding to Mpro enzyme than the native N3 inhibitor (DeltaG = 5.41 kcal/mol).	Glycyrrhetinic Acid	60-84	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	224-228
34821532-6	2021	Dietary bioactives from three ayurvedic medicinal herbs, 18 beta-glycyrrhetinic acid (DeltaG = 8.86 kcal/mol), Solanocapsine (DeltaG = 8.59 kcal/mol), and Vasicoline (DeltaG = 7.34 kcal/mol), showed high-affinity binding to Mpro enzyme than the native N3 inhibitor (DeltaG = 5.41 kcal/mol).	Solanocapsine	111-124	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	224-228
34821532-6	2021	Dietary bioactives from three ayurvedic medicinal herbs, 18 beta-glycyrrhetinic acid (DeltaG = 8.86 kcal/mol), Solanocapsine (DeltaG = 8.59 kcal/mol), and Vasicoline (DeltaG = 7.34 kcal/mol), showed high-affinity binding to Mpro enzyme than the native N3 inhibitor (DeltaG = 5.41 kcal/mol).	vasicoline	155-165	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	224-228
34821532-7	2021	Flavonoids strongly inhibited SARS-CoV-2 Mpro with comparable or higher potency than the antiviral drug, remdesivir.	Flavonoids	0-10	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	41-45
34821532-7	2021	Flavonoids strongly inhibited SARS-CoV-2 Mpro with comparable or higher potency than the antiviral drug, remdesivir.	remdesivir	105-115	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	41-45
34821532-8	2021	Several tannin hydrolysates avidly bound to the receptor-binding domain and catalytic dyad (His41 and Cys145) of SARS-CoV-2 Mpro through H-bonding forces.	tannin hydrolysates	8-27	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	124-128
34821532-9	2021	Quercetin binding to Mpro altered the thermostability of the viral protein through redox-based mechanism and inhibited the viral enzymatic activity.	Quercetin	0-9	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	21-25
34821532-10	2021	Interaction of quercetin-derivatives with the Mpro seem to be influenced by the 7-OH group and the acetoxylation of sugar moiety on the ligand molecule.	Quercetin	15-24	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	46-50
34821532-10	2021	Interaction of quercetin-derivatives with the Mpro seem to be influenced by the 7-OH group and the acetoxylation of sugar moiety on the ligand molecule.	Sugars	116-121	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	46-50
34822072-0	2022	Both Baicalein and Gallocatechin Gallate Effectively Inhibit SARS-CoV-2 Replication by Targeting Mpro and Sepsis in Mice.	baicalein	5-14	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	97-101
34822072-0	2022	Both Baicalein and Gallocatechin Gallate Effectively Inhibit SARS-CoV-2 Replication by Targeting Mpro and Sepsis in Mice.	gallocatechin gallate	19-40	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	97-101
34822072-5	2022	Then, ( -)-gallocatechin gallate, ( +)-gallocatechin and baicalein were identified to have potent inhibitory activity against SARS-CoV-2 Mpro with IC50 values of 5.774 +- 0.805 muM, 13.14 +- 2.081 muM and 5.158 +- 0.928 muM respectively by FRET assay.	gallocatechin gallate	6-32	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	137-141
34822072-5	2022	Then, ( -)-gallocatechin gallate, ( +)-gallocatechin and baicalein were identified to have potent inhibitory activity against SARS-CoV-2 Mpro with IC50 values of 5.774 +- 0.805 muM, 13.14 +- 2.081 muM and 5.158 +- 0.928 muM respectively by FRET assay.	gallocatechol	34-52	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	137-141
34822072-5	2022	Then, ( -)-gallocatechin gallate, ( +)-gallocatechin and baicalein were identified to have potent inhibitory activity against SARS-CoV-2 Mpro with IC50 values of 5.774 +- 0.805 muM, 13.14 +- 2.081 muM and 5.158 +- 0.928 muM respectively by FRET assay.	baicalein	57-66	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	137-141
34822072-6	2022	Molecular docking results also showed that ( -)-gallocatechin gallate, ( +)-gallocatechin and baicalein can non-covalently bind to Mpro through pi-pi stacking and hydrogen bonds in the Cys145 catalytic site.	gallocatechin gallate	43-69	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	131-135
34822072-6	2022	Molecular docking results also showed that ( -)-gallocatechin gallate, ( +)-gallocatechin and baicalein can non-covalently bind to Mpro through pi-pi stacking and hydrogen bonds in the Cys145 catalytic site.	gallocatechol	71-89	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	131-135
34822072-6	2022	Molecular docking results also showed that ( -)-gallocatechin gallate, ( +)-gallocatechin and baicalein can non-covalently bind to Mpro through pi-pi stacking and hydrogen bonds in the Cys145 catalytic site.	baicalein	94-103	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	131-135
34822072-6	2022	Molecular docking results also showed that ( -)-gallocatechin gallate, ( +)-gallocatechin and baicalein can non-covalently bind to Mpro through pi-pi stacking and hydrogen bonds in the Cys145 catalytic site.	Hydrogen	163-171	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	131-135
34809523-9	2021	Thus, overall in silico investigations revealed that 5-oxopiperazine-2-carboxylic acid coupled furoxan derivatives was found to be key pharmacophore in drug design for the treatment of SARS-CoV-2, a global pandemic disease with a dual mechanism of action as NO donor and a worthwhile ligand to act as SARS-CoV-2 Mpro protein inhibitor.Communicated by Ramaswamy H. Sarma.	5-Oxopiperazine-2-carboxylic acid	53-86	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	312-316
34784861-13	2021	Naturally existing coumarin compounds act against SARS-CoV-2 by preventing viral replication through the targeting on active site against the Mpro target protein.	coumarin	19-27	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	142-146
34803247-8	2021	Out of these compounds, Euphane, Ursane, alpha-Amyrin, Phytosterols, and 2,3-Dihydroxyurs-12-en-28-oic acid were potential to inhibit the Mpro activity with binding energies of - 10.47 kcal/mol, - 10.41 kcal/mol, - 9.99 kcal/mol, - 9.94 kcal/mol and - 9.72 kcal/mol respectively.	Euphane	24-31	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	138-142
34803247-8	2021	Out of these compounds, Euphane, Ursane, alpha-Amyrin, Phytosterols, and 2,3-Dihydroxyurs-12-en-28-oic acid were potential to inhibit the Mpro activity with binding energies of - 10.47 kcal/mol, - 10.41 kcal/mol, - 9.99 kcal/mol, - 9.94 kcal/mol and - 9.72 kcal/mol respectively.	ursane	33-39	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	138-142
34803247-8	2021	Out of these compounds, Euphane, Ursane, alpha-Amyrin, Phytosterols, and 2,3-Dihydroxyurs-12-en-28-oic acid were potential to inhibit the Mpro activity with binding energies of - 10.47 kcal/mol, - 10.41 kcal/mol, - 9.99 kcal/mol, - 9.94 kcal/mol and - 9.72 kcal/mol respectively.	beta-amyrin	41-53	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	138-142
34803247-8	2021	Out of these compounds, Euphane, Ursane, alpha-Amyrin, Phytosterols, and 2,3-Dihydroxyurs-12-en-28-oic acid were potential to inhibit the Mpro activity with binding energies of - 10.47 kcal/mol, - 10.41 kcal/mol, - 9.99 kcal/mol, - 9.94 kcal/mol and - 9.72 kcal/mol respectively.	Phytosterols	55-67	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	138-142
34803247-8	2021	Out of these compounds, Euphane, Ursane, alpha-Amyrin, Phytosterols, and 2,3-Dihydroxyurs-12-en-28-oic acid were potential to inhibit the Mpro activity with binding energies of - 10.47 kcal/mol, - 10.41 kcal/mol, - 9.99 kcal/mol, - 9.94 kcal/mol and - 9.72 kcal/mol respectively.	Urs-12-en-28-oic acid, 2,3-dihydroxy-, (3beta)-	73-107	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	138-142
34832935-0	2021	Investigation of Thiocarbamates as Potential Inhibitors of the SARS-CoV-2 Mpro.	Thiocarbamates	17-31	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	74-78
34149065-4	2021	The alpha-ketoamide derivatives represent an important class of inhibitors against the Mpro of the SARS-CoV.	alpha-ketoamide	4-19	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	87-91
34766880-6	2021	The main protease (Mpro) of SARS-CoV-2 interacted closely with jatamansin (JM), 6,7-dehydroferruginol (FG) and beta-sitosterol (BS), while Papain-like Protease (PLpro) with friedelane-3-one (F3O) and lantadene D (LD) independently.	Selinidin	63-73	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	19-23
34766880-6	2021	The main protease (Mpro) of SARS-CoV-2 interacted closely with jatamansin (JM), 6,7-dehydroferruginol (FG) and beta-sitosterol (BS), while Papain-like Protease (PLpro) with friedelane-3-one (F3O) and lantadene D (LD) independently.	6,7-Dehydroferruginol	80-101	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	19-23
34766880-6	2021	The main protease (Mpro) of SARS-CoV-2 interacted closely with jatamansin (JM), 6,7-dehydroferruginol (FG) and beta-sitosterol (BS), while Papain-like Protease (PLpro) with friedelane-3-one (F3O) and lantadene D (LD) independently.	gamma-sitosterol	111-126	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	19-23
34766880-6	2021	The main protease (Mpro) of SARS-CoV-2 interacted closely with jatamansin (JM), 6,7-dehydroferruginol (FG) and beta-sitosterol (BS), while Papain-like Protease (PLpro) with friedelane-3-one (F3O) and lantadene D (LD) independently.	friedelane-3-one	173-189	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	19-23
34766880-6	2021	The main protease (Mpro) of SARS-CoV-2 interacted closely with jatamansin (JM), 6,7-dehydroferruginol (FG) and beta-sitosterol (BS), while Papain-like Protease (PLpro) with friedelane-3-one (F3O) and lantadene D (LD) independently.	f3o	191-194	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	19-23
34766880-6	2021	The main protease (Mpro) of SARS-CoV-2 interacted closely with jatamansin (JM), 6,7-dehydroferruginol (FG) and beta-sitosterol (BS), while Papain-like Protease (PLpro) with friedelane-3-one (F3O) and lantadene D (LD) independently.	lantadene	200-209	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	19-23
34832935-1	2021	In the present study we tested, using the microscale thermophoresis technique, a small library of thionocarbamates, thiolocarbamates, sulfide and disulfide as potential lead compounds for SARS-CoV-2 Mpro drug design.	thionocarbamates	98-114	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	199-203
34832935-1	2021	In the present study we tested, using the microscale thermophoresis technique, a small library of thionocarbamates, thiolocarbamates, sulfide and disulfide as potential lead compounds for SARS-CoV-2 Mpro drug design.	thiolocarbamates	116-132	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	199-203
34832935-1	2021	In the present study we tested, using the microscale thermophoresis technique, a small library of thionocarbamates, thiolocarbamates, sulfide and disulfide as potential lead compounds for SARS-CoV-2 Mpro drug design.	Sulfides	134-141	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	199-203
34832935-1	2021	In the present study we tested, using the microscale thermophoresis technique, a small library of thionocarbamates, thiolocarbamates, sulfide and disulfide as potential lead compounds for SARS-CoV-2 Mpro drug design.	Disulfides	146-155	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	199-203
34830015-5	2021	Here, we report that Xanthohumol, a small molecule in clinical trials from hops (Humulus lupulus), was a potent pan-inhibitor for various coronaviruses by targeting Mpro, for example, betacoronavirus SARS-CoV-2 (IC50 value of 1.53 muM), and alphacoronavirus PEDV (IC50 value of 7.51 muM).	xanthohumol	21-32	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	165-169
34830015-6	2021	Xanthohumol inhibited Mpro activities in the enzymatical assays, while pretreatment with Xanthohumol restricted the SARS-CoV-2 and PEDV replication in Vero-E6 cells.	xanthohumol	0-11	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	22-26
34731296-8	2021	As a result, we are showing that forsythiaside A is the most stable molecule and it is likely to possess the highest inhibitory effect against SARS-CoV-2 Mpro.	forsythiaside	33-48	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	154-158
34741481-7	2022	Our in silico analysis revealed that the three drugs Lopinavir, Ritonavir, and Remdesivir showed interaction with the active site residues of Mpro.	Lopinavir	53-62	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	142-146
34741481-7	2022	Our in silico analysis revealed that the three drugs Lopinavir, Ritonavir, and Remdesivir showed interaction with the active site residues of Mpro.	Ritonavir	64-73	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	142-146
34741481-7	2022	Our in silico analysis revealed that the three drugs Lopinavir, Ritonavir, and Remdesivir showed interaction with the active site residues of Mpro.	remdesivir	79-89	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	142-146
34719206-12	2021	50% inhibitory concentration (IC50) values of polydatin inhibited SARS-CoV-2 Mpro and Plpro, MERS Mpro and Plpro were 18.66, 125, 14.6 and 25.42 mum, respectively.	polydatin	46-55	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	77-81
34421325-6	2021	Trandolapril, Benazepril, and Moexipril were evaluated as the best non-carcinogenic and non-toxic potential inhibitors of spike glycoprotein, Mpro, and RdRp, respectively.	moexipril	30-39	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	142-146
34719206-12	2021	50% inhibitory concentration (IC50) values of polydatin inhibited SARS-CoV-2 Mpro and Plpro, MERS Mpro and Plpro were 18.66, 125, 14.6 and 25.42 mum, respectively.	polydatin	46-55	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	98-102
34719206-13	2021	IC50 values of resveratrol inhibited SARS-CoV-2 Mpro and Plpro, MERS Mpro and Plpro were 29.81 ,60.86, 16.35 and19.04 muM, respectively.	Resveratrol	15-26	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	48-52
34719206-13	2021	IC50 values of resveratrol inhibited SARS-CoV-2 Mpro and Plpro, MERS Mpro and Plpro were 29.81 ,60.86, 16.35 and19.04 muM, respectively.	Resveratrol	15-26	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	69-73
34769170-5	2021	The best SARS-CoV-2 Mpro complexes revealed that other sites were accessed, confirming that our approach could be employed as a suitable starting protocol for ligand prioritization, reinforcing the importance of catalytic cysteine-histidine residues and providing new structural data that could increase the antiviral development mainly against SARS-CoV-2.	cysteine-histidine	222-240	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	20-24
34769210-5	2021	X-ray diffraction data show that MG-132 well fits into the Mpro active site, forming a covalent bond with Cys145 independently from reducing agents and crystallization conditions.	benzyloxycarbonylleucyl-leucyl-leucine aldehyde	33-39	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	59-63
34769210-7	2021	Accordingly, MG-132 inhibits Cathepsin-L with nanomolar potency and reversibly inhibits Mpro with micromolar potency, but with a prolonged residency time.	benzyloxycarbonylleucyl-leucyl-leucine aldehyde	13-19	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	88-92
34694165-6	2021	These two hits showed good interactions with crucial amino acid residues of Mpro HIS-41 and CYS-145, excellent ADME properties, fair DeltaGbind values (> -188.03 kj/mol), and average protein-ligand complex RMSD < apo-protein RMSD.	Histidine	81-84	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	76-80
34769210-8	2021	We compared the apo and MG-132-inhibited structures of Mpro solved in different space groups and we identified a new apo structure that features several similarities with the inhibited ones, offering interesting perspectives for future drug design and in silico efforts.	benzyloxycarbonylleucyl-leucyl-leucine aldehyde	24-30	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	55-59
34827216-14	2021	Both ceftazidime and cefepime showed very good inhibitory activity towards SARS CoV-2"s Mpro, with IC50 values of 1.81 microM and 8.53 microM, respectively.	Ceftazidime	5-16	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	88-92
34676801-5	2021	Six top-ranked hits (ZINC58717986, ZINC60399606, ZINC58662884, ZINC45988635, ZINC54706757 and ZINC17320595) were identified based on their strong spatial affinity and forming H-bonds with key residues H41, E166, Q189 and T190 of the binding pocket of Mpro SARS-CoV-2.	zinc58717986	21-33	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	251-255
34676801-5	2021	Six top-ranked hits (ZINC58717986, ZINC60399606, ZINC58662884, ZINC45988635, ZINC54706757 and ZINC17320595) were identified based on their strong spatial affinity and forming H-bonds with key residues H41, E166, Q189 and T190 of the binding pocket of Mpro SARS-CoV-2.	zinc60399606	35-47	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	251-255
34676801-5	2021	Six top-ranked hits (ZINC58717986, ZINC60399606, ZINC58662884, ZINC45988635, ZINC54706757 and ZINC17320595) were identified based on their strong spatial affinity and forming H-bonds with key residues H41, E166, Q189 and T190 of the binding pocket of Mpro SARS-CoV-2.	zinc58662884	49-61	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	251-255
34676801-5	2021	Six top-ranked hits (ZINC58717986, ZINC60399606, ZINC58662884, ZINC45988635, ZINC54706757 and ZINC17320595) were identified based on their strong spatial affinity and forming H-bonds with key residues H41, E166, Q189 and T190 of the binding pocket of Mpro SARS-CoV-2.	zinc45988635	63-75	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	251-255
34676801-5	2021	Six top-ranked hits (ZINC58717986, ZINC60399606, ZINC58662884, ZINC45988635, ZINC54706757 and ZINC17320595) were identified based on their strong spatial affinity and forming H-bonds with key residues H41, E166, Q189 and T190 of the binding pocket of Mpro SARS-CoV-2.	zinc54706757	77-89	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	251-255
34676801-5	2021	Six top-ranked hits (ZINC58717986, ZINC60399606, ZINC58662884, ZINC45988635, ZINC54706757 and ZINC17320595) were identified based on their strong spatial affinity and forming H-bonds with key residues H41, E166, Q189 and T190 of the binding pocket of Mpro SARS-CoV-2.	zinc17320595	94-106	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	251-255
34829734-3	2021	The present study selected sixty-eight broad-spectrum antiviral marine terpenoids and performed molecular docking against two novel SARS-CoV-2 enzymes (main protease or Mpro or 3CLpro) and RNA-dependent RNA polymerase (RdRp).	Terpenes	71-81	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	169-173
34827216-14	2021	Both ceftazidime and cefepime showed very good inhibitory activity towards SARS CoV-2"s Mpro, with IC50 values of 1.81 microM and 8.53 microM, respectively.	Cefepime	21-29	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	88-92
34829734-6	2021	Furthermore, the anti-SARS-CoV-2 potency based on a protein-ligand docking score (kcal/mol) exposed that the marine terpenoid brevione F (-8.4) and stachyflin (-8.4) exhibited similar activity with the reference antiviral drugs lopinavir (-8.4) and darunavir (-7.5) against the target SARS-CoV-Mpro.	stachyflin	148-158	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	294-298
34690453-12	2021	MM-PBSA provided the basis for analyzing the affinity of the phytochemicals towards Mpro by calculating the binding energy, and secondary structure analysis indicated the stability of protease structure when it is bound to Rutin and Plebeiosides B.	poly(tetramethylene succinate-co-tetramethylene adipate)	3-7	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	84-88
34586788-1	2021	Severe acute respiratory syndrome coronavirus (SARS-CoV-2) main protease (Mpro) inhibitors are considered as potential treatments for coronavirus disease 2019, and dietary polyphenols show promise in SARS-CoV-2 Mpro inhibition based on in silico studies.	Polyphenols	172-183	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	211-215
34690453-12	2021	MM-PBSA provided the basis for analyzing the affinity of the phytochemicals towards Mpro by calculating the binding energy, and secondary structure analysis indicated the stability of protease structure when it is bound to Rutin and Plebeiosides B.	Rutin	223-228	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	84-88
34690453-12	2021	MM-PBSA provided the basis for analyzing the affinity of the phytochemicals towards Mpro by calculating the binding energy, and secondary structure analysis indicated the stability of protease structure when it is bound to Rutin and Plebeiosides B.	plebeiosides	233-245	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	84-88
34690453-13	2021	Altogether, the study identifies Rutin and Plebeiosides B to be potent Mpro inhibitors of SARS-CoV-2.	Rutin	33-38	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	71-75
34690453-13	2021	Altogether, the study identifies Rutin and Plebeiosides B to be potent Mpro inhibitors of SARS-CoV-2.	plebeiosides b	43-57	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	71-75
34312571-8	2021	In the next step, Spermidine derivatives were collected from PubMed and screened for their binding with Mpro protein.	Spermidine	18-28	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	104-108
34418570-3	2021	SARS-CoV-2 Mpro inhibitors have been developed at unprecedented speed, most of them being substrate-derived peptidomimetics with cysteine-modifying warheads.	Cysteine	129-137	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	11-15
34418570-4	2021	In this study, Mpro has proven resistant towards the identification of high-affinity short substrate-derived peptides and peptidomimetics without warheads.	Peptides	109-117	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	15-19
34506130-3	2021	In this study, the crystal structures of rupintrivir were determined bound to enterovirus 68 (EV68) 3C protease and the 3C-like main protease (Mpro) from SARS-CoV-2.	rupintrivir	41-52	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	143-147
34684780-4	2021	In this study, we investigate the inhibiting potentialities of triazole-based compounds against the SARS-CoV-2 main protease (Mpro).	Triazoles	63-71	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	126-130
34684780-7	2021	The results showed that four candidates (Bemcentinib, Bisoctrizole, PYIITM, and NIPFC) had high binding affinity values and had the potential to interrupt the main protease (Mpro) activities of the SARS-CoV-2 virus.	bemcentinib	41-52	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	174-178
34684780-7	2021	The results showed that four candidates (Bemcentinib, Bisoctrizole, PYIITM, and NIPFC) had high binding affinity values and had the potential to interrupt the main protease (Mpro) activities of the SARS-CoV-2 virus.	Bisoctrizole	54-66	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	174-178
34684780-7	2021	The results showed that four candidates (Bemcentinib, Bisoctrizole, PYIITM, and NIPFC) had high binding affinity values and had the potential to interrupt the main protease (Mpro) activities of the SARS-CoV-2 virus.	nipfc	80-85	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	174-178
34645849-4	2021	Five natural compounds, Withanosides V and VI, Racemosides A and B, and Shatavarin IX, obtained better binding affinity and attained stable interactions with Mpro key pocket residues.	withanosides	24-36	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	158-162
34645849-4	2021	Five natural compounds, Withanosides V and VI, Racemosides A and B, and Shatavarin IX, obtained better binding affinity and attained stable interactions with Mpro key pocket residues.	racemosides a and b	47-66	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	158-162
34645849-4	2021	Five natural compounds, Withanosides V and VI, Racemosides A and B, and Shatavarin IX, obtained better binding affinity and attained stable interactions with Mpro key pocket residues.	Shatavarin IX	72-85	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	158-162
34645849-6	2021	Free energy calculations prioritized Withanosides V and VI as the top candidates that can act as effective SARS-CoV-2 Mpro inhibitors.	withanosides	37-49	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	118-122
34641606-0	2021	l-Arginine Improves Solubility and ANTI SARS-CoV-2 Mpro Activity of Rutin but Not the Antiviral Activity in Cells.	Arginine	0-10	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	51-55
34641606-3	2021	We herein report our in silico and experimental investigations of rutin as a SARS-CoV-2 Mpro inhibitor and of its water solubility improvement obtained by mixing it with l-arginine.	Arginine	170-180	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	88-92
34641612-1	2021	3CL-Pro is the SARS-CoV-2 main protease (MPro).	3cl-pro	0-7	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	41-45
34633768-1	2022	Recent fragment-based drug design efforts have generated huge amounts of information on water and small molecule fragment binding sites on SARS-CoV-2 Mpro and preference of the sites for various types of chemical moieties.	Water	88-93	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	150-154
34633768-4	2022	In this study, information on water and small molecule fragments bound to Mpro has been utilized to develop a novel Water Pharmacophore (Waterphore) model.	Water	30-35	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	74-78
34633768-4	2022	In this study, information on water and small molecule fragments bound to Mpro has been utilized to develop a novel Water Pharmacophore (Waterphore) model.	Water	116-121	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	74-78
34506130-4	2021	While the EV68 3C protease-rupintrivir structure was similar to previously determined complexes with other picornavirus 3C proteases, rupintrivir bound in a unique conformation to the active site of SARS-CoV-2 Mpro splitting the catalytic cysteine and histidine residues.	rupintrivir	27-38	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	210-214
34506130-4	2021	While the EV68 3C protease-rupintrivir structure was similar to previously determined complexes with other picornavirus 3C proteases, rupintrivir bound in a unique conformation to the active site of SARS-CoV-2 Mpro splitting the catalytic cysteine and histidine residues.	rupintrivir	134-145	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	210-214
34506130-4	2021	While the EV68 3C protease-rupintrivir structure was similar to previously determined complexes with other picornavirus 3C proteases, rupintrivir bound in a unique conformation to the active site of SARS-CoV-2 Mpro splitting the catalytic cysteine and histidine residues.	Cysteine	239-247	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	210-214
34506130-4	2021	While the EV68 3C protease-rupintrivir structure was similar to previously determined complexes with other picornavirus 3C proteases, rupintrivir bound in a unique conformation to the active site of SARS-CoV-2 Mpro splitting the catalytic cysteine and histidine residues.	Histidine	252-261	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	210-214
34419736-3	2021	It has reported that flavonoids have potential inhibitory activity on SARS-CoV-2 Mpro and anti-inflammatory properties.	Flavonoids	21-31	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	81-85
34287986-9	2021	The Binding affinity was used to identify the most probable target to inhibit the Mpro , compounds 27-hydroxywithanolide F (W32, -11.5 kcal/mol), withanolide A (W56, -11.4 kcal/mol), and withacoagulin H (W30, -11.1 kcal/mol) showed highest binding energy.	27-hydroxywithanolide f	99-122	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	82-86
34287986-9	2021	The Binding affinity was used to identify the most probable target to inhibit the Mpro , compounds 27-hydroxywithanolide F (W32, -11.5 kcal/mol), withanolide A (W56, -11.4 kcal/mol), and withacoagulin H (W30, -11.1 kcal/mol) showed highest binding energy.	3-rhamnopyranosyl(1-4)-glucopyranosyl-12-diacetoxy-20-hydroxywitha-5,24-dienolide	146-159	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	82-86
34419736-5	2021	However, the inhibition of dihydromyricetin on SARS-CoV-2 Mpro and the protective effect of dihydromyricetin on pulmonary inflammation and fibrosis have not been proved and explained.	dihydromyricetin	27-43	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	58-62
34419736-9	2021	METHODS: FRET-based enzymatic assay was used to evaluate the inhibit activity of dihydromyricetin on SARS-CoV-2 Mpro.	dihydromyricetin	81-97	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	112-116
34419736-10	2021	Molecular docking was used to identify the binding pose of dihydromyricetin with SARS-CoV-2 Mpro.	dihydromyricetin	59-75	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	92-96
34419736-14	2021	RESULTS: In this study, we found that dihydromyricetin is a potent inhibitor targeting the SARS-CoV-2 Mpro with a half-maximum inhibitory concentration (IC50) of 1.716 +- 0.419 muM, using molecular docking and the FRET-based enzymatic assay.	dihydromyricetin	38-54	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	102-106
34419736-15	2021	The binding pose of dihydromyricetin with SARS-CoV-2 Mpro was identified using molecular docking method.	dihydromyricetin	20-36	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	53-57
34419736-16	2021	In the binding pocket of SARS-CoV-2 Mpro, the dihydrochromone ring of dihydromyricetin interact with the imidazole side chain of His163 through pi-pi stacking.	4-Chromanone	46-61	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	36-40
34419736-16	2021	In the binding pocket of SARS-CoV-2 Mpro, the dihydrochromone ring of dihydromyricetin interact with the imidazole side chain of His163 through pi-pi stacking.	dihydromyricetin	70-86	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	36-40
34419736-16	2021	In the binding pocket of SARS-CoV-2 Mpro, the dihydrochromone ring of dihydromyricetin interact with the imidazole side chain of His163 through pi-pi stacking.	imidazole	105-114	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	36-40
34419736-21	2021	CONCLUSION: Dihydromyricetin is an effective inhibitor for SARS-CoV-2 Mpro and it prevents BLM-induced pulmonary inflammation and fibrosis in mice.	dihydromyricetin	12-28	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	70-74
34581234-5	2021	GC-MS analysis was done and the compounds detected were docked against SARS-CoV-2 Mpro using AutoDock Vina.The squalene (DeltaG = -6.2 kcal/mol) posed the best inhibition potential and was comparable with the control drug remdesivir.	Squalene	111-119	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	82-86
34514483-4	2021	We present the first crystal structure of the Mpro-Zn2+ complex at 1.9 A and provide the structural basis of viral replication inhibition.	Zinc	51-55	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	46-50
34514483-5	2021	We show that Zn2+ coordinates with the catalytic dyad at the enzyme active site along with two previously unknown water molecules in a tetrahedral geometry to form a stable inhibited Mpro-Zn2+ complex.	Zinc	13-17	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	183-187
34514483-5	2021	We show that Zn2+ coordinates with the catalytic dyad at the enzyme active site along with two previously unknown water molecules in a tetrahedral geometry to form a stable inhibited Mpro-Zn2+ complex.	Water	114-119	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	183-187
34514483-5	2021	We show that Zn2+ coordinates with the catalytic dyad at the enzyme active site along with two previously unknown water molecules in a tetrahedral geometry to form a stable inhibited Mpro-Zn2+ complex.	Zinc	188-192	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	183-187
34514483-7	2021	As the catalytic dyad is highly conserved across SARS-CoV, MERS-CoV and all variants of SARS-CoV-2, Zn2+ mediated inhibition of Mpro may have wider implications.	Zinc	100-104	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	128-132
34403259-6	2021	The presence of a cyclohexenone warhead group facilitated covalent binding with the Cys145 residue of Mpro.	2-cyclohexen-1-one	18-31	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	102-106
34569409-3	2021	Among the 44 studied compounds, 37 polyphenols show interaction with the catalytic dyad of the Mpro protease and 18 polyphenols have a higher binding affinity than that of the Mpro protease inhibitor (N3), indicating their high probability of binding at ACE2: SARS-CoV-2 interface.	Polyphenols	35-46	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	95-99
34569409-3	2021	Among the 44 studied compounds, 37 polyphenols show interaction with the catalytic dyad of the Mpro protease and 18 polyphenols have a higher binding affinity than that of the Mpro protease inhibitor (N3), indicating their high probability of binding at ACE2: SARS-CoV-2 interface.	Polyphenols	116-127	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	95-99
34459196-0	2021	Improved Synthesis of a Cyclic Glutamine Analogue Used in Antiviral Agents Targeting 3C and 3CL Proteases Including SARS-CoV-2 Mpro.	cyclic glutamine	24-40	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	127-131
34569409-5	2021	Further, molecular dynamics simulations (200 ns) for Mpro-polyphenols including pelargonidin3-glucoside, quercetin3-O-rhamnoside, cyanidin3-glucoside and punicalin revealed highly stable complexes with less conformational fluctuations and similar degree of compactness.	pelargonidin-3-glucoside	80-103	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	53-57
34569409-5	2021	Further, molecular dynamics simulations (200 ns) for Mpro-polyphenols including pelargonidin3-glucoside, quercetin3-O-rhamnoside, cyanidin3-glucoside and punicalin revealed highly stable complexes with less conformational fluctuations and similar degree of compactness.	quercitrin	105-128	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	53-57
34569409-5	2021	Further, molecular dynamics simulations (200 ns) for Mpro-polyphenols including pelargonidin3-glucoside, quercetin3-O-rhamnoside, cyanidin3-glucoside and punicalin revealed highly stable complexes with less conformational fluctuations and similar degree of compactness.	cyanidin-3-o-glucoside	130-149	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	53-57
34569409-5	2021	Further, molecular dynamics simulations (200 ns) for Mpro-polyphenols including pelargonidin3-glucoside, quercetin3-O-rhamnoside, cyanidin3-glucoside and punicalin revealed highly stable complexes with less conformational fluctuations and similar degree of compactness.	punicalin	154-163	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	53-57
34569409-6	2021	Estimation of total number of intermolecular hydrogen bonds and binding free energy confirmed the stability of these Mpro-polyphenol complexes over Mpro-curcumin complex.	Hydrogen	45-53	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	117-121
34569409-6	2021	Estimation of total number of intermolecular hydrogen bonds and binding free energy confirmed the stability of these Mpro-polyphenol complexes over Mpro-curcumin complex.	Polyphenols	122-132	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	117-121
34569409-6	2021	Estimation of total number of intermolecular hydrogen bonds and binding free energy confirmed the stability of these Mpro-polyphenol complexes over Mpro-curcumin complex.	Polyphenols	122-132	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	148-152
34569409-6	2021	Estimation of total number of intermolecular hydrogen bonds and binding free energy confirmed the stability of these Mpro-polyphenol complexes over Mpro-curcumin complex.	Curcumin	153-161	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	148-152
34569409-7	2021	Based on the greater binding affinity of polyphenols of pomegranate peel towards Mpro as compared to that of curcumin, pomegranate peel may be considered in any herbal medicinal formulation or may be incorporated into daily diets for prevention of COVID-19.Communicated by Ramaswamy H. Sarma.	Polyphenols	41-52	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	81-85
34569409-7	2021	Based on the greater binding affinity of polyphenols of pomegranate peel towards Mpro as compared to that of curcumin, pomegranate peel may be considered in any herbal medicinal formulation or may be incorporated into daily diets for prevention of COVID-19.Communicated by Ramaswamy H. Sarma.	Curcumin	109-117	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	81-85
34569411-7	2021	Based on the structure of SARS-CoV-2 Mpro, here we report the small drug molecule namely saquinavir as its potent inhibitor.	Saquinavir	89-99	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	37-41
34565804-8	2021	2-phenylethyl beta-primeveroside, curcumin PE, and kaempferol 3-O-rutinoside also indicated the highest affinity against Mpro with docking scores of -10.34, -10.126 and - 9.705 and ki values of 0.024726, 0.035529, and 0.072494, respectively.	phenethyl alcohol xylopyranosyl-(1-6)-glucopyranoside	0-32	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	121-125
34570513-3	2022	Using medicinal chemistry and rational drug design strategies, we identify a 2-phenyl-1,2-benzoselenazol-3-one class of compounds targeting the SARS-CoV-2 main protease (Mpro).	2-phenyl-1,2-benzoselenazol-3-	77-107	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	170-174
34570513-5	2022	Preincubation dilution experiments and molecular docking determined that the inhibition of SARS-CoV-2 Mpro can occur by either covalent or noncovalent mechanisms, and lead E04 was determined to inhibit Mpro competitively.	lead e04	167-175	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	102-106
34570513-5	2022	Preincubation dilution experiments and molecular docking determined that the inhibition of SARS-CoV-2 Mpro can occur by either covalent or noncovalent mechanisms, and lead E04 was determined to inhibit Mpro competitively.	lead e04	167-175	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	202-206
34565804-8	2021	2-phenylethyl beta-primeveroside, curcumin PE, and kaempferol 3-O-rutinoside also indicated the highest affinity against Mpro with docking scores of -10.34, -10.126 and - 9.705 and ki values of 0.024726, 0.035529, and 0.072494, respectively.	(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one	34-45	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	121-125
34565804-8	2021	2-phenylethyl beta-primeveroside, curcumin PE, and kaempferol 3-O-rutinoside also indicated the highest affinity against Mpro with docking scores of -10.34, -10.126 and - 9.705 and ki values of 0.024726, 0.035529, and 0.072494, respectively.	kaempferol-3-O-rutinoside	51-76	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	121-125
34572579-6	2021	Following bio-guided isolation, a series of benzodiazepine alkaloids cyclopenins with good-to-moderate activity against SARS-CoV-2 Mpro were identified.	benzodiazepine alkaloids	44-68	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	131-135
34548852-4	2021	In the current study, the SARS-CoV-2 Mpro inhibitory activity of di- and tri-peptides (DTPs) resulted from the proteolysis of bovine milk proteins was evaluated.	di- and tri-peptides	65-85	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	37-41
34548852-4	2021	In the current study, the SARS-CoV-2 Mpro inhibitory activity of di- and tri-peptides (DTPs) resulted from the proteolysis of bovine milk proteins was evaluated.	XRD 489	87-91	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	37-41
34548852-11	2021	Strong interactions between P3 and the Mpro active site, including four major hydrogen bonds to HIS41, ASN142, GLU166, GLN189 residues, and many hydrophobic interactions from which the interaction with CYS145 as a catalytic residue is worth mentioning.	p3	28-30	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	39-43
34548852-11	2021	Strong interactions between P3 and the Mpro active site, including four major hydrogen bonds to HIS41, ASN142, GLU166, GLN189 residues, and many hydrophobic interactions from which the interaction with CYS145 as a catalytic residue is worth mentioning.	Hydrogen	78-86	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	39-43
34572579-0	2021	Bioguided Isolation of Cyclopenin Analogues as Potential SARS-CoV-2 Mpro Inhibitors from Penicillium citrinum TDPEF34.	cyclopenin	23-33	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	68-72
34572579-6	2021	Following bio-guided isolation, a series of benzodiazepine alkaloids cyclopenins with good-to-moderate activity against SARS-CoV-2 Mpro were identified.	cyclopenin	69-80	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	131-135
34575955-1	2021	The inhibition mechanism of the main protease (Mpro) of SARS-CoV-2 by ebselen (EBS) and its analog with a hydroxyl group at position 2 of the benzisoselenazol-3(2H)-one ring (EBS-OH) was studied by using a density functional level of theory.	ebselen	70-77	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	47-51
34514971-3	2021	A recent molecular modeling study has revealed that the direct renin peptide inhibitor remikiren can bind to the catalytic site of SARS-CoV-2 main protease (Mpro).	remikiren	87-96	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	157-161
34514971-4	2021	By analogy, we postulated that the non-peptidic drug aliskiren, a more potent renin inhibitor than remikiren and a drug routinely used to treat hypertension, may also be able to interact with Mpro.	aliskiren	53-62	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	192-196
34514971-4	2021	By analogy, we postulated that the non-peptidic drug aliskiren, a more potent renin inhibitor than remikiren and a drug routinely used to treat hypertension, may also be able to interact with Mpro.	remikiren	99-108	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	192-196
34514971-6	2021	The comparison with a panoply of 30 references compounds (mainly antiviral drugs) indicated that remikiren is a potent Mpro binder comparable to drugs like glecaprevir and pibrentasvir (DeltaE = -96.5 kcal/mol).	remikiren	97-106	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	119-123
34575955-3	2021	The potential energy surfaces for the formation of the Se-S covalent bond mediated by EBS and EBS-OH on Mpro are discussed in detail.	Sulfur	58-59	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	104-108
34575955-3	2021	The potential energy surfaces for the formation of the Se-S covalent bond mediated by EBS and EBS-OH on Mpro are discussed in detail.	ebselen	86-89	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	104-108
34575955-3	2021	The potential energy surfaces for the formation of the Se-S covalent bond mediated by EBS and EBS-OH on Mpro are discussed in detail.	ebselen	94-97	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	104-108
34575955-6	2021	The knowledge of the inhibition mechanism of Mpro by the small protease inhibitors EBS or EBS-OH can enlarge the possibilities for designing more potent and selective inhibitor-based drugs to be used in combination with other antiviral therapies.	ebselen	83-86	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	45-49
34575955-6	2021	The knowledge of the inhibition mechanism of Mpro by the small protease inhibitors EBS or EBS-OH can enlarge the possibilities for designing more potent and selective inhibitor-based drugs to be used in combination with other antiviral therapies.	ebs-oh	90-96	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	45-49
34510337-5	2022	The results suggest the effectiveness of vorapaxar, ticagrelor, cilostazol, cangrelor, and prasugrel in binding the main protease (Mpro) of SARS-CoV-2.	vorapaxar	41-50	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	131-135
34510337-5	2022	The results suggest the effectiveness of vorapaxar, ticagrelor, cilostazol, cangrelor, and prasugrel in binding the main protease (Mpro) of SARS-CoV-2.	Ticagrelor	52-62	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	131-135
34510337-5	2022	The results suggest the effectiveness of vorapaxar, ticagrelor, cilostazol, cangrelor, and prasugrel in binding the main protease (Mpro) of SARS-CoV-2.	Cilostazol	64-74	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	131-135
34510337-5	2022	The results suggest the effectiveness of vorapaxar, ticagrelor, cilostazol, cangrelor, and prasugrel in binding the main protease (Mpro) of SARS-CoV-2.	cangrelor	76-85	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	131-135
34510337-5	2022	The results suggest the effectiveness of vorapaxar, ticagrelor, cilostazol, cangrelor, and prasugrel in binding the main protease (Mpro) of SARS-CoV-2.	Prasugrel Hydrochloride	91-100	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	131-135
34575955-1	2021	The inhibition mechanism of the main protease (Mpro) of SARS-CoV-2 by ebselen (EBS) and its analog with a hydroxyl group at position 2 of the benzisoselenazol-3(2H)-one ring (EBS-OH) was studied by using a density functional level of theory.	ebselen	79-82	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	47-51
34575955-1	2021	The inhibition mechanism of the main protease (Mpro) of SARS-CoV-2 by ebselen (EBS) and its analog with a hydroxyl group at position 2 of the benzisoselenazol-3(2H)-one ring (EBS-OH) was studied by using a density functional level of theory.	benzisoselenazol	142-158	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	47-51
34575955-1	2021	The inhibition mechanism of the main protease (Mpro) of SARS-CoV-2 by ebselen (EBS) and its analog with a hydroxyl group at position 2 of the benzisoselenazol-3(2H)-one ring (EBS-OH) was studied by using a density functional level of theory.	3(2h)	159-164	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	47-51
34575955-2	2021	Preliminary molecular dynamics simulations on the apo form of Mpro were performed taking into account both the hydrogen donor and acceptor natures of the Ndelta and Nepsilon of His41, a member of the catalytic dyad.	Hydrogen	111-119	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	62-66
34575955-3	2021	The potential energy surfaces for the formation of the Se-S covalent bond mediated by EBS and EBS-OH on Mpro are discussed in detail.	Selenium	55-57	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	104-108
34504128-5	2021	Thus, in our study, we focused on SARS-CoV-2 main protease (Mpro), used machine learning algorithms and virtually screened small derivatives of anthraquinolone and quinolizine from PubChem that may act as potential inhibitor.	anthraquinolone	144-159	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	60-64
34504128-5	2021	Thus, in our study, we focused on SARS-CoV-2 main protease (Mpro), used machine learning algorithms and virtually screened small derivatives of anthraquinolone and quinolizine from PubChem that may act as potential inhibitor.	Quinolizines	164-175	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	60-64
34502335-3	2021	Recently, we adopted the drug repurposing as appropriate strategy to give fast response to global COVID-19 epidemic, by demonstrating that the zonulin octapeptide inhibitor AT1001 (Larazotide acetate) binds Mpro catalytic domain.	larazotide acetate	173-179	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	207-211
34909459-0	2021	Comparative MD Study of Inhibitory Activity of Opaganib and Adamantane-Isothiourea Derivatives toward COVID-19 Main Protease Mpro.	3-(4-chlorophenyl)-adamantane-1-carboxylic acid (pyridin-4-ylmethyl)amide	47-55	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	125-129
34909459-0	2021	Comparative MD Study of Inhibitory Activity of Opaganib and Adamantane-Isothiourea Derivatives toward COVID-19 Main Protease Mpro.	adamantane-isothiourea	60-82	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	125-129
34909459-6	2021	Regarding the results obtained by molecular dynamic simulations, compounds 1 and 4 possess similar inhibitory potency toward SARS-CoV-2 main protease Mpro as opaganib ( Gbind   40 kcal/mol).	3-(4-chlorophenyl)-adamantane-1-carboxylic acid (pyridin-4-ylmethyl)amide	158-166	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	150-154
34111397-6	2021	In target-centered in silico studies, leflunomide showed favorable binding to active site of MPro and spike: ACE2 interface.	Leflunomide	38-49	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	93-97
34495156-7	2021	Our results suggested that axillarin binds with the most crucial catalytic residues CYS145 and HIS41 of the Mpro, moreover axillarin shows 5 hydrogen bond interactions and 5 hydrophobic interactions with various residues of Mpro.	Hydrogen	141-149	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	108-112
34174328-8	2021	Furthermore, we characterized a serine site-directed mutant of the Mpro bound to its endogenous N and C-terminal residues during dimeric association stage of the maturation process.	Serine	32-38	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	67-71
34174328-8	2021	Furthermore, we characterized a serine site-directed mutant of the Mpro bound to its endogenous N and C-terminal residues during dimeric association stage of the maturation process.	Nitrogen	96-97	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	67-71
34329860-8	2021	From the docking and molecular dynamics study, it was revealed that the bioactives namely amritoside, apigenin-6-C-glucosyl7-O-glucoside, pectolinarin and astragalin showed better binding affinities with COVID-19 Mpro.	Amritoside	90-100	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	213-217
34329860-8	2021	From the docking and molecular dynamics study, it was revealed that the bioactives namely amritoside, apigenin-6-C-glucosyl7-O-glucoside, pectolinarin and astragalin showed better binding affinities with COVID-19 Mpro.	saponarin	102-136	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	213-217
34329860-8	2021	From the docking and molecular dynamics study, it was revealed that the bioactives namely amritoside, apigenin-6-C-glucosyl7-O-glucoside, pectolinarin and astragalin showed better binding affinities with COVID-19 Mpro.	pectolinarin	138-150	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	213-217
34329860-8	2021	From the docking and molecular dynamics study, it was revealed that the bioactives namely amritoside, apigenin-6-C-glucosyl7-O-glucoside, pectolinarin and astragalin showed better binding affinities with COVID-19 Mpro.	astragalin	155-165	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	213-217
34087041-0	2021	Synthesis, Comparative in vitro Antibacterial, Antioxidant & UV fluorescence studies of bis Indole Schiff bases and Molecular docking with ct-DNA & SARS-CoV-2 Mpro.	bis indole schiff bases	88-111	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	159-163
34399606-7	2021	Analytical studies demonstrated that glutathionylated Mpro primarily exists as a monomer and that modification of a single cysteine with glutathione is sufficient to block dimerization and inhibit its activity.	Cysteine	123-131	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	54-58
34399606-7	2021	Analytical studies demonstrated that glutathionylated Mpro primarily exists as a monomer and that modification of a single cysteine with glutathione is sufficient to block dimerization and inhibit its activity.	Glutathione	137-148	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	54-58
34399606-11	2021	These findings indicate that Mpro dimerization and activity can be regulated through reversible glutathionylation of a non-active site cysteine, Cys300, which itself is not required for Mpro activity, and provides a novel target for the development of agents to block Mpro dimerization and activity.	Cysteine	135-143	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	29-33
34399606-17	2021	Our work has revealed a regulatory mechanism for Mpro activity through glutathionylation of a cysteine (Cys300) at the dimer interface, which can occur in cells under oxidative stress.	Cysteine	94-102	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	49-53
34426525-5	2021	CDD-1713, a smaller two-building-block analog (MW = 353.3 g/mol) of CDD-1714, is a reversible covalent inhibitor of Mpro (K i = 45 nM) that binds in the protease pocket, has specificity over human proteases, and shows in vitro efficacy in a SARS-CoV-2 infectivity model.	BDBM484196	0-8	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	116-120
34426525-5	2021	CDD-1713, a smaller two-building-block analog (MW = 353.3 g/mol) of CDD-1714, is a reversible covalent inhibitor of Mpro (K i = 45 nM) that binds in the protease pocket, has specificity over human proteases, and shows in vitro efficacy in a SARS-CoV-2 infectivity model.	NPPA protein, human	68-71	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	116-120
34476766-8	2022	Functionalized p-doped graphene nanomaterials showed more capacity to prevent the activity of Mpro.	p-doped graphene	15-31	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	94-98
34294374-8	2021	The compounds interacted with HIS 41 - CYS 145 and GLU 288 - ASP 289 - GLU 290 of Mpro, ASN 501 of Spro receptor binding motif and some active site amino acids of RdRp.	Glutamic Acid	51-54	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	82-86
34483461-2	2021	The objective of our study is to unravel the binding mechanism of the Food and Drug Administration (FDA)-approved dexamethasone (Dex) and boceprevir (Boc) drugs with selected COVID-19 protein targets SARS-CoV-2 spike protein C-terminal domain (spike-CTD), main protease (Mpro), and interleukin-6 (IL-6).	Dexamethasone	114-127	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	271-275
34483461-2	2021	The objective of our study is to unravel the binding mechanism of the Food and Drug Administration (FDA)-approved dexamethasone (Dex) and boceprevir (Boc) drugs with selected COVID-19 protein targets SARS-CoV-2 spike protein C-terminal domain (spike-CTD), main protease (Mpro), and interleukin-6 (IL-6).	Dexamethasone	129-132	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	271-275
34483461-2	2021	The objective of our study is to unravel the binding mechanism of the Food and Drug Administration (FDA)-approved dexamethasone (Dex) and boceprevir (Boc) drugs with selected COVID-19 protein targets SARS-CoV-2 spike protein C-terminal domain (spike-CTD), main protease (Mpro), and interleukin-6 (IL-6).	N-(3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl)-3-(2-((((1,1-dimethylethyl)amino)carbonyl)amino)-3,3-dimethyl-1-oxobutyl)-6,6-dimethyl-3-azabicyclo(3.1.0)hexan-2-carboxamide	138-148	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	271-275
34483461-2	2021	The objective of our study is to unravel the binding mechanism of the Food and Drug Administration (FDA)-approved dexamethasone (Dex) and boceprevir (Boc) drugs with selected COVID-19 protein targets SARS-CoV-2 spike protein C-terminal domain (spike-CTD), main protease (Mpro), and interleukin-6 (IL-6).	N-(3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl)-3-(2-((((1,1-dimethylethyl)amino)carbonyl)amino)-3,3-dimethyl-1-oxobutyl)-6,6-dimethyl-3-azabicyclo(3.1.0)hexan-2-carboxamide	150-153	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	271-275
34502335-3	2021	Recently, we adopted the drug repurposing as appropriate strategy to give fast response to global COVID-19 epidemic, by demonstrating that the zonulin octapeptide inhibitor AT1001 (Larazotide acetate) binds Mpro catalytic domain.	larazotide acetate	181-199	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	207-211
34502340-6	2021	Through in silico approach, selected flavonoids were docked into the active site of Mpro.	Flavonoids	37-47	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	84-88
34502340-9	2021	The docking results showed that the selected flavonoids exhibited good poses in the binding domain of Mpro.	Flavonoids	45-55	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	102-106
34502340-13	2021	Based on the docking results and energy calculation, together with the RMSD of 1.98 +- 0.19 A and RMSF of 1.00 +- 0.51 A, Quercetin-3-O-Neohesperidoside is a better inhibitor of Mpro compared to N3 and other selected ligands and can be repurposed as a drug candidate for the treatment of COVID-19.	quercetin 3-O-neohesperidoside	122-152	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	178-182
34803447-7	2021	Our virtual screening protocol yielded Cefuroxime pivoxetil, an ester prodrug of second-generation cephalosporin antibiotic Cefuroxime, as being a considerable molecule for drug repurposing against the SARS-CoV-2 Mpro.	Cefuroxime	39-49	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	213-217
34440024-9	2021	The molecular dynamics simulation confirmed the complex rigidity and stability of the docked ligand-Mpro complexes based on the analysis of mean radical variations, root-mean-square fluctuations, solvent-accessible surface area, radius of gyration, and hydrogen bond formation.	Hydrogen	253-261	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	100-104
34439061-11	2021	Glycyrrhizin and its metabolite 18-beta-glycyrrhetinic acid have shown a strong binding affinity for MPro, helicase, RdRp, spike, and E-channel proteins, while a flavonoid Baicalin also strongly binds against PLpro and RdRp.	Glycyrrhizic Acid	0-12	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	101-105
34439061-11	2021	Glycyrrhizin and its metabolite 18-beta-glycyrrhetinic acid have shown a strong binding affinity for MPro, helicase, RdRp, spike, and E-channel proteins, while a flavonoid Baicalin also strongly binds against PLpro and RdRp.	18alpha-glycyrrhetinic acid	32-59	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	101-105
34483363-3	2021	This present research aims to systematically explore the interaction mechanism of a series of novel bicycloproline-containing SARS-CoV-2 Mpro inhibitors through integrated computational approaches.	bicycloproline	100-114	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	137-141
34424151-3	2021	Herein, we have screened FDA approved organosulfur drugs (till 2016) and our laboratory synthesized organosulfur and organoselenium compounds (L1-L306) against Mpro-apo using docking followed by classical MD simulations.	organosulfur	100-112	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	160-164
34424151-3	2021	Herein, we have screened FDA approved organosulfur drugs (till 2016) and our laboratory synthesized organosulfur and organoselenium compounds (L1-L306) against Mpro-apo using docking followed by classical MD simulations.	organoselenium	117-131	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	160-164
34424151-8	2021	Interestingly, Venetoclax binding alters the local flexibility of Mpro and exerts pronounced effect in the C-terminal as well as two loop regions (Loop-A and Loop-B) that play important roles in catalysis.	venetoclax	15-25	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	66-70
34445763-3	2021	Here, a previously identified anti-SARS-CoV-2 compound named Compound 13 (1,2,5-Oxadiazole-3-carboximidic acid, 4,4"-(methylenediimino) bis,bis(((2-hydroxyphenyl)methylene)hydrazide) was subjected to an iterated virtual screening against SARS-CoV-2 Mpro using a combination of Ligand Designer and PathFinder.	13 (1,2,5-oxadiazole-3-carboximidic acid	70-110	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	249-253
34445763-3	2021	Here, a previously identified anti-SARS-CoV-2 compound named Compound 13 (1,2,5-Oxadiazole-3-carboximidic acid, 4,4"-(methylenediimino) bis,bis(((2-hydroxyphenyl)methylene)hydrazide) was subjected to an iterated virtual screening against SARS-CoV-2 Mpro using a combination of Ligand Designer and PathFinder.	4,4"-(methylenediimino) bis,bis(((2-hydroxyphenyl)methylene)hydrazide	112-181	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	249-253
34440024-10	2021	The study of the postmolecular dynamics confirmation also confirmed that lorazepam, 11-oxa-dispiro(4.0.4.1)undecan-1-ol, and azetidin-2-one-3, 3-dimethyl-4-(1-aminoethyl) interact with similar Mpro binding pockets.	Lorazepam	73-82	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	193-197
34440024-10	2021	The study of the postmolecular dynamics confirmation also confirmed that lorazepam, 11-oxa-dispiro(4.0.4.1)undecan-1-ol, and azetidin-2-one-3, 3-dimethyl-4-(1-aminoethyl) interact with similar Mpro binding pockets.	11-Oxa-dispiro[4.0.4.1]undecan-1-ol	84-119	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	193-197
34440024-10	2021	The study of the postmolecular dynamics confirmation also confirmed that lorazepam, 11-oxa-dispiro(4.0.4.1)undecan-1-ol, and azetidin-2-one-3, 3-dimethyl-4-(1-aminoethyl) interact with similar Mpro binding pockets.	azetidin-2-one-3, 3-dimethyl-4-(1-aminoethyl	125-169	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	193-197
34161756-4	2021	We have reported the optimization of an existing FDA-approved chemical scaffold, perampanel, to bind to and inhibit Mpro noncovalently with IC50s in the low-nanomolar range and EC50s in the low-micromolar range.	perampanel	81-91	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	116-120
34458164-3	2021	Result of molecular docking showed that Isoquercetin potentially binds with the active site/protein binding site of the Spike, RdRP, and Mpro targets with a docking score of -8.22, -6.86, and -9.73 kcal/mole, respectively.	isoquercitrin	40-52	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	137-141
34458164-4	2021	Further, MS 3, 7-Hydroxyaloin B, 10-Hydroxyaloin A, showed -9.57, -7.07, -8.57 kcal/mole docking score against Spike, RdRP, and Mpro targets respectively.	3, 7-hydroxyaloin b	12-31	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	128-132
34458164-4	2021	Further, MS 3, 7-Hydroxyaloin B, 10-Hydroxyaloin A, showed -9.57, -7.07, -8.57 kcal/mole docking score against Spike, RdRP, and Mpro targets respectively.	10-Hydroxyaloin A	33-50	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	128-132
34458164-5	2021	The MD simulation was performed to study the favorable confirmation and energetically stable complex formation ability of Isoquercetin and 10-Hydroxyaloin A phytochemicals in Mpro-unbound/ligand bound/standard inhibitor bound system.	isoquercitrin	122-134	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	175-179
34458164-5	2021	The MD simulation was performed to study the favorable confirmation and energetically stable complex formation ability of Isoquercetin and 10-Hydroxyaloin A phytochemicals in Mpro-unbound/ligand bound/standard inhibitor bound system.	10-Hydroxyaloin	139-154	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	175-179
34458164-10	2021	Taken together, the study concludes that that the Isoquercetin and 10-Hydroxyaloin A phytochemical possess significant efficacy to bind SARS-Cov-2 Mpro active site.	isoquercitrin	50-62	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	147-151
34458164-10	2021	Taken together, the study concludes that that the Isoquercetin and 10-Hydroxyaloin A phytochemical possess significant efficacy to bind SARS-Cov-2 Mpro active site.	10-Hydroxyaloin	67-82	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	147-151
34161756-5	2021	Here, we present nine crystal structures of Mpro bound to a series of perampanel analogs, providing detailed structural insights into their mechanism of action and structure-activity relationship.	perampanel	70-80	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	44-48
34281489-0	2021	Leucoefdin a potential inhibitor against SARS CoV-2 Mpro.	leucoefdin a	0-12	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	52-56
34541296-8	2021	The molecular docking studies revealed that the iron-porphyrin complex (1) and antimalarial drug, ferroquine (2) could be the potential inhibitors of Main protease (Mpro) and spike proteins respectively of SARS-CoV-2 virus.	iron-porphyrin complex	48-70	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	165-169
34541296-8	2021	The molecular docking studies revealed that the iron-porphyrin complex (1) and antimalarial drug, ferroquine (2) could be the potential inhibitors of Main protease (Mpro) and spike proteins respectively of SARS-CoV-2 virus.	ferroquine	98-108	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	165-169
34348081-0	2021	Flavan-based phytoconstituents inhibit Mpro, a SARS-COV-2 molecular target, in silico.	leucocyanidin	0-6	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	39-43
34281489-4	2021	The docking results showed that Leucoefdin interacted with the MPro by forming hydrogen bonds, at Leu 141, His163, His 164, and Glu 166.	leukoefdin	32-42	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	63-67
34281489-4	2021	The docking results showed that Leucoefdin interacted with the MPro by forming hydrogen bonds, at Leu 141, His163, His 164, and Glu 166.	Hydrogen	79-87	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	63-67
34281489-4	2021	The docking results showed that Leucoefdin interacted with the MPro by forming hydrogen bonds, at Leu 141, His163, His 164, and Glu 166.	Leucine	98-101	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	63-67
34281489-4	2021	The docking results showed that Leucoefdin interacted with the MPro by forming hydrogen bonds, at Leu 141, His163, His 164, and Glu 166.	Histidine	115-118	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	63-67
34281489-4	2021	The docking results showed that Leucoefdin interacted with the MPro by forming hydrogen bonds, at Leu 141, His163, His 164, and Glu 166.	Glutamic Acid	128-131	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	63-67
34320905-7	2021	Henceforth, we have carried out extensive, one-microsecond long molecular dynamics simulations of the bound complex of hydroxychloroquine with main protease (Mpro) of SARS-CoV-2.	Hydroxychloroquine	119-137	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	158-162
34320905-8	2021	Our analysis found that HCQ binds within the catalytic pocket of Mpro and remains stable upto one-third of simulation time but further causes increased fluctuations in simulation parameters.	Hydroxychloroquine	24-27	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	65-69
34315340-6	2021	Finally, the stability of the both compounds complexed with Mpro was validated through molecular dynamics (MD) simulation, they displayed stable trajectory (RMSD, RMSF) and molecular properties with consistent interaction profile in molecular dynamics simulations, moreover, Silybin could form more stable complex with Mpro than Silychristin.Communicated by Ramaswamy H. Sarma.	Silybin	275-282	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	60-64
34451839-6	2021	Among the tested phytochemicals the best results were achieved for vanicoside A and vanicoside B with moderate inhibition of SARS-CoV-2 Mpro, IC50 = 23.10 microM and 43.59 microM, respectively.	vanicoside A	67-79	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	136-140
34451839-6	2021	Among the tested phytochemicals the best results were achieved for vanicoside A and vanicoside B with moderate inhibition of SARS-CoV-2 Mpro, IC50 = 23.10 microM and 43.59 microM, respectively.	vanicoside B	84-96	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	136-140
34451839-7	2021	The butanol fractions of plants showed the strongest inhibition of SARS-CoV-2 Mpro (IC50 = 4.031 microg/mL for R. sachalinensis and IC50 = 7.877 microg/mL for R. japonica).	Butanols	4-11	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	78-82
34315340-6	2021	Finally, the stability of the both compounds complexed with Mpro was validated through molecular dynamics (MD) simulation, they displayed stable trajectory (RMSD, RMSF) and molecular properties with consistent interaction profile in molecular dynamics simulations, moreover, Silybin could form more stable complex with Mpro than Silychristin.Communicated by Ramaswamy H. Sarma.	Silybin	275-282	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	319-323
34315340-6	2021	Finally, the stability of the both compounds complexed with Mpro was validated through molecular dynamics (MD) simulation, they displayed stable trajectory (RMSD, RMSF) and molecular properties with consistent interaction profile in molecular dynamics simulations, moreover, Silybin could form more stable complex with Mpro than Silychristin.Communicated by Ramaswamy H. Sarma.	silychristin	329-341	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	60-64
34220507-0	2021	Myricetin Inhibits SARS-CoV-2 Viral Replication by Targeting Mpro and Ameliorates Pulmonary Inflammation.	myricetin	0-9	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	61-65
34308790-0	2021	Design and in silico investigation of novel Maraviroc analogues as dual inhibition of CCR-5/SARS-CoV-2 Mpro.	Maraviroc	44-53	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	103-107
34308790-3	2021	The systematic drug repurposing strategy has been utilized to recognize inhibitory mechanism through extensive in silico investigation of novel Maraviroc analogues as promising inhibitors against SARS-CoV-2 Mpro and CCR-5.	Maraviroc	144-153	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	207-211
34278965-5	2021	Among all the experimental compounds, diosmetin has shown the best docking values against the Mpro of SARS-CoV-2 compared to the standard antiviral drug.	diosmetin	38-47	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	94-98
34278965-9	2021	Considering molecular docking, simulation, and DFT analysis of the selected compounds, notably eriodictoyl, quercetin, and diosmetin showed good potential against SARS-CoV-2 Mpro.	Quercetin	108-117	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	174-178
34278965-9	2021	Considering molecular docking, simulation, and DFT analysis of the selected compounds, notably eriodictoyl, quercetin, and diosmetin showed good potential against SARS-CoV-2 Mpro.	diosmetin	123-132	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	174-178
34327214-8	2021	In the pseudovirus assay, imatinib and lapatinib had IC50 values below 10 muM, while candesartan cilexetil had an IC50 value of approximately 67 microM against Mpro in a FRET-based activity assay.	Imatinib Mesylate	26-34	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	160-164
34327214-8	2021	In the pseudovirus assay, imatinib and lapatinib had IC50 values below 10 muM, while candesartan cilexetil had an IC50 value of approximately 67 microM against Mpro in a FRET-based activity assay.	Lapatinib	39-48	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	160-164
34327214-8	2021	In the pseudovirus assay, imatinib and lapatinib had IC50 values below 10 muM, while candesartan cilexetil had an IC50 value of approximately 67 microM against Mpro in a FRET-based activity assay.	candesartan cilexetil	85-106	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	160-164
34230874-8	2021	In contrast, the antifungal drug micafungin bearing an unfused tricyclic side chain, emerges as a better ligand of 3CLpro of PEDV compared to Mpro of SARS-CoV-2, based on our calculations.	Micafungin	33-43	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	142-146
34345605-3	2021	Triterpenoids from C. asiatica could act as inhibitors of S-CoV-2 Mpro.	Triterpenes	0-13	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	66-70
34345605-9	2021	These results indicated that asiatate 6 could be recommended for further study as S-CoV-2 Mpro inhibitor.	asiatate	29-37	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	90-94
34345609-4	2021	In this case, the alpha-mangostin potentially has antiviral activity against Mpro by inhibiting this enzyme.	mangostin	18-33	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	77-81
34345609-11	2021	FKS9 as an alpha-mangostin derivative had the best interaction with the Mpro enzyme and its pharmacokinetic profiles was identified.	fks9	0-4	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	72-76
34345609-11	2021	FKS9 as an alpha-mangostin derivative had the best interaction with the Mpro enzyme and its pharmacokinetic profiles was identified.	mangostin	11-26	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	72-76
34345611-2	2021	The aim of this study was to predict in silico, using the comparative drug hydroxychloroquine, the working goal of brazilein sappan wood as a candidate for the antiviral drug SARS-CoV-2 against protein S, PLpro, and Mpro.	Hydroxychloroquine	75-93	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	216-220
34345611-7	2021	The above test results indicate that brazilein sappan wood has potential as a SARS-CoV-2 drug candidate, has a stable bond, and that the biological activity of the compound is stronger against S protein than the proteins of PLpro and Mpro.	brazilein sappan	37-53	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	234-238
34208928-0	2021	Seleno-Functionalization of Quercetin Improves the Non-Covalent Inhibition of Mpro and Its Antiviral Activity in Cells against SARS-CoV-2.	Quercetin	28-37	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	78-82
34208928-3	2021	The natural flavonoid quercetin 1 has been recently reported to be a potent Mpro inhibitor in vitro, and we explored the effect produced by the introduction of organoselenium functionalities in this scaffold.	Flavonoids	12-21	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	76-80
34208928-3	2021	The natural flavonoid quercetin 1 has been recently reported to be a potent Mpro inhibitor in vitro, and we explored the effect produced by the introduction of organoselenium functionalities in this scaffold.	Quercetin	22-31	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	76-80
34208928-7	2021	Based on docking experiments driven by experimental evidence, we propose a non-covalent mechanism for Mpro inhibition in which a hydrogen bond between the selenium atom and Gln189 residue in the catalytic pocket could explain the higher Mpro activity of 2d and, as a result, its better antiviral profile.	Hydrogen	129-137	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	102-106
34208928-7	2021	Based on docking experiments driven by experimental evidence, we propose a non-covalent mechanism for Mpro inhibition in which a hydrogen bond between the selenium atom and Gln189 residue in the catalytic pocket could explain the higher Mpro activity of 2d and, as a result, its better antiviral profile.	Selenium	155-163	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	102-106
34208928-7	2021	Based on docking experiments driven by experimental evidence, we propose a non-covalent mechanism for Mpro inhibition in which a hydrogen bond between the selenium atom and Gln189 residue in the catalytic pocket could explain the higher Mpro activity of 2d and, as a result, its better antiviral profile.	Selenium	155-163	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	237-241
34182889-6	2021	Six polyphenolic compounds, namely, enterodiol, taxifolin, eriodictyol, leucopelargonidin, morin and myricetin were found to exhibit remarkable binding affinities against the proteases with taxifolin and morin exhibiting the highest binding affinity toward Mpro and PLpro respectively.	polyphenolic compounds	4-26	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	257-261
34182889-6	2021	Six polyphenolic compounds, namely, enterodiol, taxifolin, eriodictyol, leucopelargonidin, morin and myricetin were found to exhibit remarkable binding affinities against the proteases with taxifolin and morin exhibiting the highest binding affinity toward Mpro and PLpro respectively.	2,3-bis(3'-hydroxybenzyl)butane-1,4-diol	36-46	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	257-261
34182889-6	2021	Six polyphenolic compounds, namely, enterodiol, taxifolin, eriodictyol, leucopelargonidin, morin and myricetin were found to exhibit remarkable binding affinities against the proteases with taxifolin and morin exhibiting the highest binding affinity toward Mpro and PLpro respectively.	taxifolin	48-57	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	257-261
34182889-6	2021	Six polyphenolic compounds, namely, enterodiol, taxifolin, eriodictyol, leucopelargonidin, morin and myricetin were found to exhibit remarkable binding affinities against the proteases with taxifolin and morin exhibiting the highest binding affinity toward Mpro and PLpro respectively.	eriodictyol	59-70	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	257-261
34182889-6	2021	Six polyphenolic compounds, namely, enterodiol, taxifolin, eriodictyol, leucopelargonidin, morin and myricetin were found to exhibit remarkable binding affinities against the proteases with taxifolin and morin exhibiting the highest binding affinity toward Mpro and PLpro respectively.	Leucopelargonidin	72-89	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	257-261
34182889-6	2021	Six polyphenolic compounds, namely, enterodiol, taxifolin, eriodictyol, leucopelargonidin, morin and myricetin were found to exhibit remarkable binding affinities against the proteases with taxifolin and morin exhibiting the highest binding affinity toward Mpro and PLpro respectively.	morin	91-96	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	257-261
34182889-6	2021	Six polyphenolic compounds, namely, enterodiol, taxifolin, eriodictyol, leucopelargonidin, morin and myricetin were found to exhibit remarkable binding affinities against the proteases with taxifolin and morin exhibiting the highest binding affinity toward Mpro and PLpro respectively.	myricetin	101-110	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	257-261
34182889-6	2021	Six polyphenolic compounds, namely, enterodiol, taxifolin, eriodictyol, leucopelargonidin, morin and myricetin were found to exhibit remarkable binding affinities against the proteases with taxifolin and morin exhibiting the highest binding affinity toward Mpro and PLpro respectively.	taxifolin	190-199	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	257-261
34408808-1	2021	Non-covalent inhibitors of the main protease (Mpro) of SARS-CoV-2 having a pyridinone core were previously reported with IC50 values as low as 0.018 muM for inhibition of enzymatic activity and EC50 values as low as 0.8 muM for inhibition of viral replication in Vero E6 cells.	Pyridones	75-85	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	46-50
34356816-3	2021	In the search for potential antiviral drugs that target Mpro, a series of cembranoid diterpenes from the biologically active soft-coral genus Sarcophyton have been examined as SARS-CoV-2 Mpro inhibitors.	cembranoid diterpenes	74-95	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	56-60
34356816-6	2021	According to in silico calculations, five cembranoid diterpenes manifested adequate binding affinities as Mpro inhibitors with DeltaGbinding < -33.0 kcal/mol.	cembranoid diterpenes	42-63	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	106-110
34356816-8	2021	In silico analysis indicates that 340 has a higher binding affinity against Mpro than darunavir with DeltaGbinding values of -43.8 and -34.8 kcal/mol, respectively throughout 100 ns MD simulations.	Darunavir	86-95	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	76-80
34090015-13	2021	The overall results indicate that the phytochemicals from Cyperus rotundus Linn, namely beta-amyrin and stigmasta-5,22-dien-3-ol, can be screened as potential inhibitors of SARS-CoV-2 Mpro.	stigmasta-5,22-dien-3-ol	104-128	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	184-188
34116362-4	2021	Among these, some limonoids, namely deacetylnomilin, ichangin and nomilin, and the terpenoid beta-amyrin provided good interaction energies with SARS-CoV-2 3CL hydrolase (Mpro) in molecular dynamic simulation.	Limonins	18-27	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	171-175
34116362-4	2021	Among these, some limonoids, namely deacetylnomilin, ichangin and nomilin, and the terpenoid beta-amyrin provided good interaction energies with SARS-CoV-2 3CL hydrolase (Mpro) in molecular dynamic simulation.	Deacetylnomilin	36-51	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	171-175
34116362-4	2021	Among these, some limonoids, namely deacetylnomilin, ichangin and nomilin, and the terpenoid beta-amyrin provided good interaction energies with SARS-CoV-2 3CL hydrolase (Mpro) in molecular dynamic simulation.	Ichangin	53-61	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	171-175
34116362-4	2021	Among these, some limonoids, namely deacetylnomilin, ichangin and nomilin, and the terpenoid beta-amyrin provided good interaction energies with SARS-CoV-2 3CL hydrolase (Mpro) in molecular dynamic simulation.	nomilin	66-73	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	171-175
34116362-4	2021	Among these, some limonoids, namely deacetylnomilin, ichangin and nomilin, and the terpenoid beta-amyrin provided good interaction energies with SARS-CoV-2 3CL hydrolase (Mpro) in molecular dynamic simulation.	Terpenes	83-92	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	171-175
34116362-4	2021	Among these, some limonoids, namely deacetylnomilin, ichangin and nomilin, and the terpenoid beta-amyrin provided good interaction energies with SARS-CoV-2 3CL hydrolase (Mpro) in molecular dynamic simulation.	beta-amyrin	93-104	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	171-175
34116362-7	2021	The in silico analyses of docking score and binding energies, along with predicted pharmacokinetic profiles, indicate that these triterpenoids might have potential as inhibitors of SARS-CoV-2 Mpro, recommending further in vitro and in vivo investigations for a complete understanding and confirmation of their inhibitory potential.	Triterpenes	129-142	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	192-196
34226871-8	2021	This study identified Tarivid and Ciprofloxacin with binding affinities of - 8.3 kcal/mol and - 8.1 kcal/mol, respectively as significant inhibitors of SARS-CoV-2 (Mpro) with better pharmacokinetics, drug-likeness and oral bioavailability, bioactivity properties, ADMET properties and inhibitory strength compared to Remdesivir (- 7.6 kcal/mol) and Azithromycin (- 6.3 kcal/mol).	Ciprofloxacin	34-47	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	164-168
34220507-6	2021	The binding pose of Myricetin with SARS-CoV-2 Mpro was identified using molecular docking method.	myricetin	20-29	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	46-50
34220507-7	2021	In the binding pocket of SARS-CoV-2 Mpro, the chromone ring of Myricetin interacts with His41 through pi-pi stacking, and the 3"-, 4"- and 7-hydroxyl of Myricetin interact with Phe140, Glu166and Asp187 through hydrogen bonds.	myricetin	63-72	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	36-40
34220507-7	2021	In the binding pocket of SARS-CoV-2 Mpro, the chromone ring of Myricetin interacts with His41 through pi-pi stacking, and the 3"-, 4"- and 7-hydroxyl of Myricetin interact with Phe140, Glu166and Asp187 through hydrogen bonds.	myricetin	153-162	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	36-40
34220507-7	2021	In the binding pocket of SARS-CoV-2 Mpro, the chromone ring of Myricetin interacts with His41 through pi-pi stacking, and the 3"-, 4"- and 7-hydroxyl of Myricetin interact with Phe140, Glu166and Asp187 through hydrogen bonds.	glu166and	185-194	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	36-40
34220507-7	2021	In the binding pocket of SARS-CoV-2 Mpro, the chromone ring of Myricetin interacts with His41 through pi-pi stacking, and the 3"-, 4"- and 7-hydroxyl of Myricetin interact with Phe140, Glu166and Asp187 through hydrogen bonds.	Hydrogen	210-218	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	36-40
33151166-7	2021	Our findings suggest an additional possible mechanism of action for remdesivir as an antiviral drug inhibiting COVID-19 Mpro.	remdesivir	68-78	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	120-124
34107799-1	2021	The current research used a virtual screening method to study 57 isolated phytochemicals (alkaloids, phytosterols, and flavonoids) against the SARS-CoV-2 main protease (Mpro).	Alkaloids	90-99	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	169-173
34107799-1	2021	The current research used a virtual screening method to study 57 isolated phytochemicals (alkaloids, phytosterols, and flavonoids) against the SARS-CoV-2 main protease (Mpro).	Phytosterols	101-113	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	169-173
34107799-1	2021	The current research used a virtual screening method to study 57 isolated phytochemicals (alkaloids, phytosterols, and flavonoids) against the SARS-CoV-2 main protease (Mpro).	Flavonoids	119-129	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	169-173
34198933-0	2021	Scaffold Hopping of alpha-Rubromycin Enables Direct Access to FDA-Approved Cromoglicic Acid as a SARS-CoV-2 MPro Inhibitor.	alpha-rubromycin	20-36	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	108-112
34198933-0	2021	Scaffold Hopping of alpha-Rubromycin Enables Direct Access to FDA-Approved Cromoglicic Acid as a SARS-CoV-2 MPro Inhibitor.	Cromolyn Sodium	75-91	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	108-112
34198933-3	2021	During our anti-COVID-19 investigation of microbial natural products (MNPs), we came across alpha-rubromycin, an antibiotic derived from Streptomyces collinus ATCC19743, which was able to suppress the catalytic activity (IC50 = 5.4 microM and Ki = 3.22 microM) of one of the viral key enzymes (i.e., MPro).	alpha-rubromycin	92-108	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	300-304
34414360-3	2021	In this study, we designed two hybrid inhibitors UAWJ9-36-1 and UAWJ9-36-3 based on the superimposed X-ray crystal structures of SARS-CoV-2 Mpro with GC-376, telaprevir, and boceprevir.	telaprevir	158-168	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	140-144
34414360-3	2021	In this study, we designed two hybrid inhibitors UAWJ9-36-1 and UAWJ9-36-3 based on the superimposed X-ray crystal structures of SARS-CoV-2 Mpro with GC-376, telaprevir, and boceprevir.	N-(3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl)-3-(2-((((1,1-dimethylethyl)amino)carbonyl)amino)-3,3-dimethyl-1-oxobutyl)-6,6-dimethyl-3-azabicyclo(3.1.0)hexan-2-carboxamide	174-184	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	140-144
34063247-3	2021	FRET assay was applied to investigate the inhibitory effects of SB on the two proteases involved in SARS-CoV-2 infection, Mpro and TMPRSS2.	Antimony	64-66	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	122-126
34068579-0	2021	In Silico Studies of Some Isoflavonoids as Potential Candidates against COVID-19 Targeting Human ACE2 (hACE2) and Viral Main Protease (Mpro).	isoflavonoids	26-39	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	135-139
34068579-4	2021	In this work, molecular docking studies were carried out to investigate the interaction of fifty-nine isoflavonoids against hACE2 and viral Mpro.	isoflavonoids	102-115	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	140-144
34198933-8	2021	As a result, cromoglicic acid (aka cromolyn) was found to be the best hit, which, upon in vitro MPro testing, was 4.5 times more potent (IC50 = 1.1 microM and Ki = 0.68 microM) than alpha-rubromycin, with minimal cytotoxicity toward normal human fibroblasts (CC50 > 100 microM).	Cromolyn Sodium	13-29	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	96-100
34198933-8	2021	As a result, cromoglicic acid (aka cromolyn) was found to be the best hit, which, upon in vitro MPro testing, was 4.5 times more potent (IC50 = 1.1 microM and Ki = 0.68 microM) than alpha-rubromycin, with minimal cytotoxicity toward normal human fibroblasts (CC50 > 100 microM).	Cromolyn Sodium	35-43	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	96-100
34063247-6	2021	Our results showed that SB extracts inhibited the enzyme activities of Mpro and TMPRSS2.	Antimony	24-26	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	71-75
34063247-10	2021	Thus, SB may effectively prevent SARS-CoV-2 infection and replication through inhibiting Mpro and TMPRSS2 protease activities.	Antimony	6-8	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	89-93
34660817-14	2021	Other in-silico studies reported apigenin as a potential inhibitor of SARS-CoV-2 Mpro and apigenin-o-7-glucuronide was reported to show stable conformation during MD simulations with SARS-CoV-2 Mpro.	Apigenin	33-41	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	81-85
34870149-4	2021	Molecular docking with canthin-6-one 9-O-beta-glucopyranoside showed highest binding affinity and less binding energy with both PLpro and Mpro/3CLpro proteases and was subjected to molecular dynamic (MD) simulations for a period of 100ns.	canthin-6-one	23-36	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	138-142
34514004-7	2021	Results: Molecular docking studies indicated that hybrids of artemisinin and thymoquinone showed a relevant interaction with the active fraction of the enzyme Mpro, when compared to the reference drugs.	artemisinin	61-72	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	159-163
34514004-7	2021	Results: Molecular docking studies indicated that hybrids of artemisinin and thymoquinone showed a relevant interaction with the active fraction of the enzyme Mpro, when compared to the reference drugs.	thymoquinone	77-89	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	159-163
34514004-11	2021	Conclusions: Hybrid products of artemisinin and thymoquinone have the potential to inhibit Mpro, with desirable pharmacokinetic and toxicity characteristics compared to commercially available drugs, being indicated for preclinical and subsequent clinical studies against SARS-CoV-2.	artemisinin	32-43	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	91-95
34660817-14	2021	Other in-silico studies reported apigenin as a potential inhibitor of SARS-CoV-2 Mpro and apigenin-o-7-glucuronide was reported to show stable conformation during MD simulations with SARS-CoV-2 Mpro.	Apigenin	33-41	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	194-198
34514004-11	2021	Conclusions: Hybrid products of artemisinin and thymoquinone have the potential to inhibit Mpro, with desirable pharmacokinetic and toxicity characteristics compared to commercially available drugs, being indicated for preclinical and subsequent clinical studies against SARS-CoV-2.	thymoquinone	48-60	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	91-95
34660817-14	2021	Other in-silico studies reported apigenin as a potential inhibitor of SARS-CoV-2 Mpro and apigenin-o-7-glucuronide was reported to show stable conformation during MD simulations with SARS-CoV-2 Mpro.	apigenin-o-7-glucuronide	90-114	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	194-198
35431327-3	2022	Molecular docking results demonstrated that the three top docked compounds formed relatively stable complexes within the active site and displayed remarkable binding energy in the order of Tangshenoside III, Rutin and Hesperidin (-9.35, -9.14 and -8.57 kcal/mol, respectively) with Mpro and Rutin, Tangshenoside III and Hesperidin (-9.07, -7.71 and -7.57 kcal/mol) with RBD of SGP.	Tangshenoside III	189-206	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	282-286
34189252-7	2021	The results indicated that the most favorable ligand was Terrestriamide with (DeltaG:  8.70 kcal/mol; Ki: 0.417 muM) and (DeltaG:  7.02 kcal/mol; Ki: 7.21 muM) for Mpro and (S) receptor, respectively.	Terrestriamide	57-71	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	164-168
35431327-3	2022	Molecular docking results demonstrated that the three top docked compounds formed relatively stable complexes within the active site and displayed remarkable binding energy in the order of Tangshenoside III, Rutin and Hesperidin (-9.35, -9.14 and -8.57 kcal/mol, respectively) with Mpro and Rutin, Tangshenoside III and Hesperidin (-9.07, -7.71 and -7.57 kcal/mol) with RBD of SGP.	Rutin	208-213	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	282-286
35431327-3	2022	Molecular docking results demonstrated that the three top docked compounds formed relatively stable complexes within the active site and displayed remarkable binding energy in the order of Tangshenoside III, Rutin and Hesperidin (-9.35, -9.14 and -8.57 kcal/mol, respectively) with Mpro and Rutin, Tangshenoside III and Hesperidin (-9.07, -7.71 and -7.57 kcal/mol) with RBD of SGP.	Hesperidin	218-228	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	282-286
35431327-3	2022	Molecular docking results demonstrated that the three top docked compounds formed relatively stable complexes within the active site and displayed remarkable binding energy in the order of Tangshenoside III, Rutin and Hesperidin (-9.35, -9.14 and -8.57 kcal/mol, respectively) with Mpro and Rutin, Tangshenoside III and Hesperidin (-9.07, -7.71 and -7.57 kcal/mol) with RBD of SGP.	Rutin	291-296	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	282-286
35431327-3	2022	Molecular docking results demonstrated that the three top docked compounds formed relatively stable complexes within the active site and displayed remarkable binding energy in the order of Tangshenoside III, Rutin and Hesperidin (-9.35, -9.14 and -8.57 kcal/mol, respectively) with Mpro and Rutin, Tangshenoside III and Hesperidin (-9.07, -7.71 and -7.57 kcal/mol) with RBD of SGP.	Tangshenoside III	298-315	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	282-286
35431327-3	2022	Molecular docking results demonstrated that the three top docked compounds formed relatively stable complexes within the active site and displayed remarkable binding energy in the order of Tangshenoside III, Rutin and Hesperidin (-9.35, -9.14 and -8.57 kcal/mol, respectively) with Mpro and Rutin, Tangshenoside III and Hesperidin (-9.07, -7.71 and -7.57 kcal/mol) with RBD of SGP.	Hesperidin	320-330	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	282-286
35530033-6	2022	In the present study strategically, we performed the blind molecular docking of antiviral drug (Abacavir, Acyclovir, and Galidesivir)-choline based ILs conjugates with the target protein (Mpro protease).	abacavir	96-104	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	188-192
35345533-8	2022	The structure-activity relationships established through molecular docking studies showed that 3-Cl BHB structure strongly binds to the receptors Mpro (-8.90 Kcal/mol) and RdRp (-8.60 Kcal/mol) which confirm its inhibition activity against COVID-19.	3-cl bhb	95-103	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	146-150
35530033-6	2022	In the present study strategically, we performed the blind molecular docking of antiviral drug (Abacavir, Acyclovir, and Galidesivir)-choline based ILs conjugates with the target protein (Mpro protease).	Acyclovir	106-115	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	188-192
35530033-6	2022	In the present study strategically, we performed the blind molecular docking of antiviral drug (Abacavir, Acyclovir, and Galidesivir)-choline based ILs conjugates with the target protein (Mpro protease).	galidesivir	121-132	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	188-192
35530033-6	2022	In the present study strategically, we performed the blind molecular docking of antiviral drug (Abacavir, Acyclovir, and Galidesivir)-choline based ILs conjugates with the target protein (Mpro protease).	Choline	134-141	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	188-192
35549342-3	2022	We describe the synthesis of penicillin derivatives which are potent Mpro inhibitors and investigate their mechanism of inhibition using mass spectrometric and crystallographic analyses.	Penicillins	29-39	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	69-73
35549342-4	2022	The results suggest that beta-lactams have considerable potential as Mpro inhibitors via a mechanism involving reaction with the nucleophilic cysteine to form a stable acyl-enzyme complex as shown by crystallographic analysis.	beta-Lactams	25-37	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	69-73
35549342-4	2022	The results suggest that beta-lactams have considerable potential as Mpro inhibitors via a mechanism involving reaction with the nucleophilic cysteine to form a stable acyl-enzyme complex as shown by crystallographic analysis.	Cysteine	142-150	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	69-73
35390745-9	2022	Our results suggested that isoskimmiwallin and terflavin A are potential inhibitors of RdRp, whereas isoquercitrin and isoorientin are the lead molecules against Mpro.	isoquercitrin	101-114	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	162-166
35364308-0	2022	Multidimensional in silico strategy for identification of natural polyphenols-based SARS-CoV-2 main protease (Mpro) inhibitors to unveil a hope against COVID-19.	Polyphenols	66-77	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	110-114
35364308-5	2022	The interaction affinities of polyphenolic compounds towards SARS-CoV-2 Mpro was assessed via intramolecular (by Quantum Mechanic), intermolecular (by Molecular Docking), and spatial (by Molecular Dynamic) simulations.	polyphenolic compounds	30-52	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	72-76
35364308-6	2022	Our obtained result demonstrate that Hesperidin, rutin, diosmin, and apiin are most effective compounds agents against SARS-CoV-2 Mpro as compared to Nelfinavir (positive control).	Hesperidin	37-47	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	130-134
35364308-6	2022	Our obtained result demonstrate that Hesperidin, rutin, diosmin, and apiin are most effective compounds agents against SARS-CoV-2 Mpro as compared to Nelfinavir (positive control).	Rutin	49-54	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	130-134
35364308-6	2022	Our obtained result demonstrate that Hesperidin, rutin, diosmin, and apiin are most effective compounds agents against SARS-CoV-2 Mpro as compared to Nelfinavir (positive control).	Diosmin	56-63	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	130-134
35390745-9	2022	Our results suggested that isoskimmiwallin and terflavin A are potential inhibitors of RdRp, whereas isoquercitrin and isoorientin are the lead molecules against Mpro.	homoorientin	119-130	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	162-166
35439707-6	2022	In this study, we report docking simulation with two Mpro enzymes and five flavonols and three dihydroflavonols, in vitro inhibition of the SARS-CoV-2 Mpro, and in vitro inhibition of the HCoV 229E replication.	dihydroflavonols	95-111	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	53-57
35364308-6	2022	Our obtained result demonstrate that Hesperidin, rutin, diosmin, and apiin are most effective compounds agents against SARS-CoV-2 Mpro as compared to Nelfinavir (positive control).	apiin	69-74	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	130-134
35364308-6	2022	Our obtained result demonstrate that Hesperidin, rutin, diosmin, and apiin are most effective compounds agents against SARS-CoV-2 Mpro as compared to Nelfinavir (positive control).	Nelfinavir	150-160	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	130-134
35508799-4	2022	RESULTS: Based on the docking scores predicted by ADV and AD, most vortioxetine derivatives showed better binding efficiency towards Mpro of SARS-CoV-2 in comparison with remdesivir (an EUA approved drug against SARS-CoV-2 Mpro) and vortioxetine.	Vortioxetine	67-79	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	133-137
35508799-4	2022	RESULTS: Based on the docking scores predicted by ADV and AD, most vortioxetine derivatives showed better binding efficiency towards Mpro of SARS-CoV-2 in comparison with remdesivir (an EUA approved drug against SARS-CoV-2 Mpro) and vortioxetine.	Vortioxetine	67-79	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	223-227
35508799-4	2022	RESULTS: Based on the docking scores predicted by ADV and AD, most vortioxetine derivatives showed better binding efficiency towards Mpro of SARS-CoV-2 in comparison with remdesivir (an EUA approved drug against SARS-CoV-2 Mpro) and vortioxetine.	remdesivir	171-181	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	133-137
35439707-7	2022	The docking simulation results predicted that (+)-dihydrokaempferol, (+)- dihydroquercetin, (+)-dihydromyricetin, kaempferol, quercetin, myricentin, isoquercitrin, and rutin could bind to at least two subsites (S1, S1", S2, and S4) in the binding pocket and inhibit the activity of SARS-CoV-2 Mpro.	aromadedrin	50-67	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	293-297
35439707-7	2022	The docking simulation results predicted that (+)-dihydrokaempferol, (+)- dihydroquercetin, (+)-dihydromyricetin, kaempferol, quercetin, myricentin, isoquercitrin, and rutin could bind to at least two subsites (S1, S1", S2, and S4) in the binding pocket and inhibit the activity of SARS-CoV-2 Mpro.	Quercetin	126-135	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	293-297
35439707-7	2022	The docking simulation results predicted that (+)-dihydrokaempferol, (+)- dihydroquercetin, (+)-dihydromyricetin, kaempferol, quercetin, myricentin, isoquercitrin, and rutin could bind to at least two subsites (S1, S1", S2, and S4) in the binding pocket and inhibit the activity of SARS-CoV-2 Mpro.	myricentin	137-147	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	293-297
35439707-7	2022	The docking simulation results predicted that (+)-dihydrokaempferol, (+)- dihydroquercetin, (+)-dihydromyricetin, kaempferol, quercetin, myricentin, isoquercitrin, and rutin could bind to at least two subsites (S1, S1", S2, and S4) in the binding pocket and inhibit the activity of SARS-CoV-2 Mpro.	isoquercitrin	149-162	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	293-297
35603517-2	2022	The SARS-CoV-2 3CL protease (Mpro) is a viral enzyme essential for replication and is the target for nirmatrelvir.	7R9A5P7H32	101-113	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	29-33
35538835-8	2022	METHODS: In this study, a potential screening of steroid class compounds, namely 24-propilcholesterol was carried out as an anti-SARS-CoV-2 candidate, using an in silico approach with molecular docking simulations for three receptors that play an important role in COVID-19, namely Mpro SARS-CoV-2, RBD SARS-CoV-2 and non-structural protein (NSP15) and compared with Azithromycin, Favipiravir and Ritonavir as positive control.	24-propilcholesterol	81-101	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	282-286
35596627-7	2022	Mapping the activity of silibinin indicated its excellent binding inhibition activity against SARS-CoV-2 S protein, Mpro and RdRP at IC50 0.029, 0.021, and 0.042 muM, respectively, while it showed no inhibition activity against TMPRSS2 at its IC50(SARS-CoV-2) .	Silybin	24-33	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	116-120
35628479-6	2022	The structure of CCoV Mpro in complex with GC376 was subsequently determined at 2.75 A. GC376 reacts with the catalytic residue C144 of CCoV Mpro and forms an (R)- or (S)-configuration of hemithioacetal.	hemithioacetal	188-202	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	22-26
35628479-6	2022	The structure of CCoV Mpro in complex with GC376 was subsequently determined at 2.75 A. GC376 reacts with the catalytic residue C144 of CCoV Mpro and forms an (R)- or (S)-configuration of hemithioacetal.	hemithioacetal	188-202	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	141-145
35546368-7	2022	Based on the proper interactions with the active site of the SARS-CoV-2 Mpro, low binding energy, few side effects, and the availability in the medicinal market, two indole alkaloids were found to be potential lead compounds that may serve as therapeutic options to treat COVID-19.	Indole Alkaloids	166-182	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	72-76
35620478-5	2022	In this context, the present work explored Jadwar (Delphinium denudatum)-derived natural alkaloids as potential inhibitors against Mpro of SARS-CoV-2 by employing a combination of molecular docking and molecular dynamic simulation-based methods.	Alkaloids	89-98	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	131-135
35620478-6	2022	Molecular docking and interaction profile analysis revealed strong binding on the Mpro functional domain with four natural alkaloids viz.	Alkaloids	123-132	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	82-86
35625907-0	2022	Natural Polyphenols, 1,2,3,4,6-O-Pentagalloyglucose and Proanthocyanidins, as Broad-Spectrum Anticoronaviral Inhibitors Targeting Mpro and RdRp of SARS-CoV-2.	Polyphenols	8-19	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	130-134
35625907-0	2022	Natural Polyphenols, 1,2,3,4,6-O-Pentagalloyglucose and Proanthocyanidins, as Broad-Spectrum Anticoronaviral Inhibitors Targeting Mpro and RdRp of SARS-CoV-2.	1,2,3,4,6-o-pentagalloyglucose	21-51	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	130-134
35625907-0	2022	Natural Polyphenols, 1,2,3,4,6-O-Pentagalloyglucose and Proanthocyanidins, as Broad-Spectrum Anticoronaviral Inhibitors Targeting Mpro and RdRp of SARS-CoV-2.	Proanthocyanidins	56-73	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	130-134
35625907-5	2022	The PGG and PAC inhibit similar Mpro activities in a protease activity assay, with IC50 values of 25-26 muM.	pgg	4-7	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	32-36
35625907-5	2022	The PGG and PAC inhibit similar Mpro activities in a protease activity assay, with IC50 values of 25-26 muM.	proanthocyanidin	12-15	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	32-36
35625907-9	2022	These data indicate that PGG and PAC may be candidate broad-spectrum anticoronaviral therapeutic agents, simultaneously targeting the Mpro and RdRp proteins of SARS-CoV-2.	proanthocyanidin	33-36	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	134-138
35567429-2	2022	By using a thiadiazolidinone (TDZD) derivative as a chemical probe, we explore conformational dynamics of MPro via docking protocols and molecular dynamics (MD) simulations in all-atom detail.	Thiadiazolidinone	11-28	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	106-110
35567429-2	2022	By using a thiadiazolidinone (TDZD) derivative as a chemical probe, we explore conformational dynamics of MPro via docking protocols and molecular dynamics (MD) simulations in all-atom detail.	tdzd	30-34	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	106-110
35578732-4	2022	Two polyphenols dieckol and 1,2,3,4,6-pentagalloylglucose (PGG) were recently reported as SARS-CoV-2 Mpro inhibitors.	Polyphenols	4-15	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	101-105
35578732-4	2022	Two polyphenols dieckol and 1,2,3,4,6-pentagalloylglucose (PGG) were recently reported as SARS-CoV-2 Mpro inhibitors.	dieckol	16-23	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	101-105
35578732-4	2022	Two polyphenols dieckol and 1,2,3,4,6-pentagalloylglucose (PGG) were recently reported as SARS-CoV-2 Mpro inhibitors.	beta-penta-O-galloyl-glucose	28-57	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	101-105
35578732-4	2022	Two polyphenols dieckol and 1,2,3,4,6-pentagalloylglucose (PGG) were recently reported as SARS-CoV-2 Mpro inhibitors.	beta-penta-O-galloyl-glucose	59-62	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	101-105
35558858-4	2022	Spontaneous attraction of GOQDs loaded with Carmofur toward the binding pocket of the main protease (Mpro) resulted in the penetration of Carmofur into the active catalytic region.	carmofur	44-52	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	101-105
35558858-4	2022	Spontaneous attraction of GOQDs loaded with Carmofur toward the binding pocket of the main protease (Mpro) resulted in the penetration of Carmofur into the active catalytic region.	carmofur	138-146	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	101-105
35558858-5	2022	It was found that the presence of GOQD as an effective carrier in the loading and delivery of Carmofur inhibitor affected the structural conformation of Mpro.	carmofur	94-102	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	153-157
35558858-7	2022	These results suggested that the binding pocket of Mpro is not stable during the interaction with the Carmofur-GOQD complex.	carmofur	102-110	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	51-55
35558858-7	2022	These results suggested that the binding pocket of Mpro is not stable during the interaction with the Carmofur-GOQD complex.	goqd	111-115	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	51-55
35538835-10	2022	Meanwhile, a native ligand of Mpro, inhibitor N3, has a higher binding affinity value than 24-propylcholesterol -7.4 kcal/mol.	24-propylcholesterol	91-111	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	30-34
35510619-0	2022	25 (S)-Hydroxycholesterol acts as a possible dual enzymatic inhibitor of SARS-CoV-2 Mpro and RdRp-: an insight from molecular docking and dynamics simulation approaches.	Hydroxycholesterols	3-25	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	84-88
35194277-4	2022	Virtual screening studies of the molecule"s library for 4H-chromen-4-one scaffold were performed with the recently reported coronavirus main protease (Mpro, also called 3CLpro) because it plays an essential role in the maturation and processing of the viral polyprotein.	Chromones	56-72	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	151-155
35233172-4	2022	Based on binding affinity, dynamics behavior, and binding free energies, the present study identifies pentaoxahexacyclo-dotriacontanonaen-trihydroxybenzoate derivative (PDT), rutin, and dihyroxy-oxan-phenyl-chromen-4-one derivative (DOC), luteolin-7-glucoside-4"-neohesperidoside as promising inhibitors of SARS-CoV-2 Mpro and PLpro, respectively.	pentaoxahexacyclo-dotriacontanonaen-trihydroxybenzoate	102-156	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	318-322
35233172-4	2022	Based on binding affinity, dynamics behavior, and binding free energies, the present study identifies pentaoxahexacyclo-dotriacontanonaen-trihydroxybenzoate derivative (PDT), rutin, and dihyroxy-oxan-phenyl-chromen-4-one derivative (DOC), luteolin-7-glucoside-4"-neohesperidoside as promising inhibitors of SARS-CoV-2 Mpro and PLpro, respectively.	Rutin	175-180	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	318-322
35551011-4	2022	METHODS: To explore the potential binding mechanisms of 1,2,3-triazole scaffolds in comparison to co-crystallized inhibitors 11a and 11b towards Mpro, we herein utilized molecular dynamics and enhanced sampling simulation studies.	Triazoles	56-70	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	145-149
35471084-13	2022	These systems rapidly, safely, and sensitively identify Mpro variants with altered susceptibilities to inhibition, triage-nonspecific, or off-target molecules and validate bona fide inhibitors, with the most potent thus far being the first-in-class drug nirmatrelvir.	7R9A5P7H32	254-266	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	56-60
35461811-2	2022	Nirmatrelvir (PF-07321332) is a reversible, covalent inhibitor targeting the main protease (Mpro) of SARS-CoV-2 and the active protease inhibitor in PAXLOVID  (nirmatrelvir tablets and ritonavir tablets).	7R9A5P7H32	0-12	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	92-96
35461811-2	2022	Nirmatrelvir (PF-07321332) is a reversible, covalent inhibitor targeting the main protease (Mpro) of SARS-CoV-2 and the active protease inhibitor in PAXLOVID  (nirmatrelvir tablets and ritonavir tablets).	7R9A5P7H32	14-25	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	92-96
35461811-2	2022	Nirmatrelvir (PF-07321332) is a reversible, covalent inhibitor targeting the main protease (Mpro) of SARS-CoV-2 and the active protease inhibitor in PAXLOVID  (nirmatrelvir tablets and ritonavir tablets).	Ritonavir	185-194	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	92-96
35461811-7	2022	We found that nirmatrelvir has similar potency against each mutant Mpro including P132H that is observed in the Omicron variant with a Ki of 0.635 nM as compared to a Ki of 0.933 nM for wildtype.	7R9A5P7H32	14-26	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	67-71
35461811-7	2022	We found that nirmatrelvir has similar potency against each mutant Mpro including P132H that is observed in the Omicron variant with a Ki of 0.635 nM as compared to a Ki of 0.933 nM for wildtype.	p132h	82-87	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	67-71
35601684-0	2022	Design, Synthesis, and Development of 4-((7-Chloroquinoline-4-yl)amino)phenol as a Potential SARS-CoV-2 Mpro Inhibitor.	4-((7-chloroquinoline-4-yl)amino)phenol	38-77	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	104-108
35618549-1	2022	OBJECTIVES: Nirmatrelvir in association with ritonavir (PAXLOVID , Pfizer) is an antiviral agent targeting the 3-chymotrypsin-like cysteine protease enzyme (3C-like protease or Mpro) which is a key enzyme of the viral cycle of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2).	7R9A5P7H32	12-24	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	177-181
35618549-1	2022	OBJECTIVES: Nirmatrelvir in association with ritonavir (PAXLOVID , Pfizer) is an antiviral agent targeting the 3-chymotrypsin-like cysteine protease enzyme (3C-like protease or Mpro) which is a key enzyme of the viral cycle of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2).	Ritonavir	45-54	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	177-181
35618549-1	2022	OBJECTIVES: Nirmatrelvir in association with ritonavir (PAXLOVID , Pfizer) is an antiviral agent targeting the 3-chymotrypsin-like cysteine protease enzyme (3C-like protease or Mpro) which is a key enzyme of the viral cycle of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2).	7R9A5P7H32	56-64	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	177-181
35182772-5	2022	A promising Mpro inhibitor of clinical relevance is the peptidomimetic nirmatrelvir (PF-07321332).	7R9A5P7H32	71-83	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	12-16
35182772-5	2022	A promising Mpro inhibitor of clinical relevance is the peptidomimetic nirmatrelvir (PF-07321332).	7R9A5P7H32	85-96	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	12-16
35182772-9	2022	Our in vitro data suggest that the efficacy of the specific Mpro inhibitor nirmatrelvir is not compromised in current COVID-19 variants.	7R9A5P7H32	75-87	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	60-64
35420322-8	2022	AGP-16 had shown - 8.7 kcal/mol binding/docking score for Mpro, AGP-15 showed - 8.6 kcal/mol for NSP15, and AGP-10, 13, and 15 exhibited - 8.7, - 8.9, and - 8.7 kcal/mol, respectively, for S. CONCLUSION: Overall results of the present study concluded that AGP derivatives 14 and 15 could be the best "lead" candidate for the treatment against SARS-CoV-2 infection.	andrographolide	0-3	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	58-62
35388471-3	2022	Nirmatrelvir (PF-07321332), the first orally bioavailable, SARS-CoV-2 Mpro inhibitor against the coronaviridae family, has demonstrated potent preclinical antiviral activity and benign safety profile.	7R9A5P7H32	0-12	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	70-74
35388471-3	2022	Nirmatrelvir (PF-07321332), the first orally bioavailable, SARS-CoV-2 Mpro inhibitor against the coronaviridae family, has demonstrated potent preclinical antiviral activity and benign safety profile.	7R9A5P7H32	14-25	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	70-74
35380126-6	2022	Docking studies show that this unique supramolecular structure of a trinuclear zinc complex has potential for binding to the main protease (Mpro) in SARS-CoV-2 in a different location from Remdesivir, but with a similar binding strength.	remdesivir	189-199	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	140-144
35171357-2	2022	In contrast to previous findings that both boceprevir and GC376 are potent inhibitors of the main protease (Mpro) of SARS-CoV-2, we found that GC376 is much more effective than boceprevir in inhibiting SARS-CoV-2 and three seasonal CoVs (NL63, 229E, and OC43) in cell culture models.	N-(3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl)-3-(2-((((1,1-dimethylethyl)amino)carbonyl)amino)-3,3-dimethyl-1-oxobutyl)-6,6-dimethyl-3-azabicyclo(3.1.0)hexan-2-carboxamide	43-53	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	108-112
35171357-3	2022	However, these results are discordant with a molecular docking analysis that suggested comparable affinity of boceprevir and GC376 for the different Mpro enzymes of the four CoVs.	N-(3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl)-3-(2-((((1,1-dimethylethyl)amino)carbonyl)amino)-3,3-dimethyl-1-oxobutyl)-6,6-dimethyl-3-azabicyclo(3.1.0)hexan-2-carboxamide	110-120	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	149-153
35408866-2	2022	The lack of potent novel antivirals had led to global health crises; however, emergence and approval of potent inhibitors of the viral main protease (Mpro), such as Pfizer"s newly approved nirmatrelvir, offers hope not only in the therapeutic front but also in the context of prophylaxis against the infection.	7R9A5P7H32	189-201	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	150-154
35408866-4	2022	In this paper, we review nirmatrelvir and its binding to SARS-CoV-2 Mpro and draw a comparison to inhibitors of HIV protease that were rendered obsolete by emergence of resistance mutations, emphasizing potential pitfalls in the design of inhibitors that may be of important relevance to the long-term use of novel inhibitors against SARS-CoV-2.	7R9A5P7H32	25-37	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	68-72
35266856-7	2022	Out of 1576, FDA-approved compounds, our study suggests three compounds: netupitant, paliperidone and vilazodone as possible inhibitors with a potential to inhibit both sites (monomeric and dimeric) of the Mpro.	netupitant	73-83	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	206-210
35266856-7	2022	Out of 1576, FDA-approved compounds, our study suggests three compounds: netupitant, paliperidone and vilazodone as possible inhibitors with a potential to inhibit both sites (monomeric and dimeric) of the Mpro.	Paliperidone Palmitate	85-97	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	206-210
35266856-7	2022	Out of 1576, FDA-approved compounds, our study suggests three compounds: netupitant, paliperidone and vilazodone as possible inhibitors with a potential to inhibit both sites (monomeric and dimeric) of the Mpro.	Vilazodone Hydrochloride	102-112	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	206-210
35337106-11	2022	Enzyme inhibition assays revealed that hypericin, rosmarinic acid, isorhamnetin, and luteolin inhibited Mpro of SARS-CoV-2, while hypericin and isorhamnetin inhibited Mpro of SARS-CoV-1; hypericin showed inhibitory effects toward Mpro of MERS-CoV.	hypericin	39-48	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	104-108
35337106-11	2022	Enzyme inhibition assays revealed that hypericin, rosmarinic acid, isorhamnetin, and luteolin inhibited Mpro of SARS-CoV-2, while hypericin and isorhamnetin inhibited Mpro of SARS-CoV-1; hypericin showed inhibitory effects toward Mpro of MERS-CoV.	hypericin	39-48	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	167-171
35337106-11	2022	Enzyme inhibition assays revealed that hypericin, rosmarinic acid, isorhamnetin, and luteolin inhibited Mpro of SARS-CoV-2, while hypericin and isorhamnetin inhibited Mpro of SARS-CoV-1; hypericin showed inhibitory effects toward Mpro of MERS-CoV.	hypericin	39-48	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	230-234
35477751-4	2022	We herein report a series of potent alpha-ketoamide-containing Mpro inhibitors obtained using the Ugi four-component reaction.	alpha-ketoamide	36-51	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	63-67
35477751-5	2022	The prioritized compound, Y180, showed an IC50 of 8.1 nM against SARS-CoV-2 Mpro and had oral bioavailability of 92.9%, 31.9% and 85.7% in mice, rats and dogs, respectively.	y180	26-30	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	76-80
35233172-4	2022	Based on binding affinity, dynamics behavior, and binding free energies, the present study identifies pentaoxahexacyclo-dotriacontanonaen-trihydroxybenzoate derivative (PDT), rutin, and dihyroxy-oxan-phenyl-chromen-4-one derivative (DOC), luteolin-7-glucoside-4"-neohesperidoside as promising inhibitors of SARS-CoV-2 Mpro and PLpro, respectively.	Luteolin 7-glucoside-4'-neohesperidoside	239-279	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	318-322
35624740-7	2022	The literature reveals that quercetin exhibits anti-COVID-19 activity because of its inhibitory effect on the expression of the human ACE2 receptors and the enzymes of SARS-CoV-2 (MPro, PLPro, and RdRp).	Quercetin	28-37	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	180-184
35551011-5	2022	RESULTS AND CONCLUSION: All the 1,2,3-triazole scaffolds interacted with catalytic residues (Cys145 and His41) and binding pocket residues of Mpro involving Met165, Glu166, Ser144, Gln189, His163, and Met49.	Triazoles	32-46	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	142-146
35477935-4	2022	A joint X-ray/neutron structure of the Mpro/BBH-1 complex demonstrates that a Cys145 thiolate reaction with the inhibitor"s keto-warhead creates a negatively charged oxyanion.	alpha-hexachlorocyclohexane	44-47	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	39-43
35477935-4	2022	A joint X-ray/neutron structure of the Mpro/BBH-1 complex demonstrates that a Cys145 thiolate reaction with the inhibitor"s keto-warhead creates a negatively charged oxyanion.	thiolate	85-93	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	39-43
35477935-6	2022	Structural comparisons of the hybrid inhibitors with PF-07321332 reveal unconventional F   O interactions of PF-07321332 with Mpro which may explain its more favorable enthalpy of binding.	7R9A5P7H32	53-64	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	126-130
35477935-6	2022	Structural comparisons of the hybrid inhibitors with PF-07321332 reveal unconventional F   O interactions of PF-07321332 with Mpro which may explain its more favorable enthalpy of binding.	7R9A5P7H32	109-120	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	126-130
35461811-8	2022	The molecular bases for these observations were provided by solution-phase structural dynamics and structural determination of nirmatrelvir bound to the omicron, lambda and beta Mpro at 1.63 - 2.09 A resolution.	7R9A5P7H32	127-139	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	178-182
35601684-1	2022	A series of chloroquine analogs were designed to search for a less toxic chloroquine derivative as a potential SARS-CoV-2 Mpro inhibitor.	Chloroquine	73-84	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	122-126
35475989-4	2022	In the current investigation we analyzed the potency of active component, thymoquinone (TQ) of Nigella sativa against SARS-CoV-2 Mpro.	thymoquinone	74-86	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	129-133
35475989-4	2022	In the current investigation we analyzed the potency of active component, thymoquinone (TQ) of Nigella sativa against SARS-CoV-2 Mpro.	thymoquinone	88-90	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	129-133
35172054-1	2022	BACKGROUND: Nirmatrelvir is an orally administered severe acute respiratory syndrome coronavirus 2 main protease (Mpro) inhibitor with potent pan-human-coronavirus activity in vitro.	7R9A5P7H32	12-24	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	114-118
35388744-4	2022	Here, we have chosen a methodology to understand the binding mechanism of these five inhibitors to SARS-CoV-2 Mpro by merging molecular docking, molecular dynamics (MD) simulation and MM-PBSA based free energy calculations.	poly(tetramethylene succinate-co-tetramethylene adipate)	187-191	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	110-114
35454354-0	2022	Hemi-Babim and Fenoterol as Potential Inhibitors of MPro and Papain-like Protease against SARS-CoV-2: An In-Silico Study.	HEMI-BABIM	0-10	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	52-56
35454354-0	2022	Hemi-Babim and Fenoterol as Potential Inhibitors of MPro and Papain-like Protease against SARS-CoV-2: An In-Silico Study.	Fenoterol	15-24	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	52-56
35599958-0	2022	Anti-Inflammatory, Antiallergic and COVID-19 Main Protease (Mpro) Inhibitory Activities of Butenolides from a Marine-Derived Fungus Aspergillus costaricaensis.	butenolide	91-102	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	60-64
35282759-1	2022	INTRODUCTION: The main cysteine protease from SARS-CoV-2 (Mpro), conserved among many pathogenic coronaviruses, represents a recently validated antiviral drug target, with at least one inhibitor recently approved for clinical use as an antiviral drug, nirmatrelvir (paxlovidTM).	7R9A5P7H32	252-264	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	58-62
35282759-1	2022	INTRODUCTION: The main cysteine protease from SARS-CoV-2 (Mpro), conserved among many pathogenic coronaviruses, represents a recently validated antiviral drug target, with at least one inhibitor recently approved for clinical use as an antiviral drug, nirmatrelvir (paxlovidTM).	paxlovidtm	266-276	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	58-62
35282759-2	2022	AREAS COVERED: The authors review the scientific literature on the drug design landscape of alpha-ketoamide SARS-CoV-2 Mpro inhibitors.	alpha-ketoamide	92-107	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	119-123
35282759-6	2022	EXPERT OPINION: Crystallography, previous drug design efforts, and many computational studies have allowed for a deeper understanding of the structural requirements needed for designing effective SARS-CoV-2 Mpro alpha-ketoamide inhibitors.	alpha-ketoamide	212-227	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	207-211
35335157-2	2022	In this study, the binding interactions of phenylamino-phenoxy-quinoline derivatives and six commercially available drugs (hydroxychloroquine, ritonavir, remdesivir, S-217622, N3, and PF-07321332) with severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) main protease (Mpro) were investigated using molecular docking and the ONIOM method.	phenylamino-phenoxy-quinoline	43-72	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	278-282
35335157-2	2022	In this study, the binding interactions of phenylamino-phenoxy-quinoline derivatives and six commercially available drugs (hydroxychloroquine, ritonavir, remdesivir, S-217622, N3, and PF-07321332) with severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) main protease (Mpro) were investigated using molecular docking and the ONIOM method.	Hydroxychloroquine	123-141	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	278-282
35335157-3	2022	The molecular docking showed the hydrogen bonding and hydrophobic interactions of all the compounds in the pocket of SARS-CoV-2 main protease (Mpro), which plays an important role for the division and proliferation of the virus into the cell.	Hydrogen	33-41	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	143-147
35337106-11	2022	Enzyme inhibition assays revealed that hypericin, rosmarinic acid, isorhamnetin, and luteolin inhibited Mpro of SARS-CoV-2, while hypericin and isorhamnetin inhibited Mpro of SARS-CoV-1; hypericin showed inhibitory effects toward Mpro of MERS-CoV.	rosmarinic acid	50-65	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	104-108
35337106-11	2022	Enzyme inhibition assays revealed that hypericin, rosmarinic acid, isorhamnetin, and luteolin inhibited Mpro of SARS-CoV-2, while hypericin and isorhamnetin inhibited Mpro of SARS-CoV-1; hypericin showed inhibitory effects toward Mpro of MERS-CoV.	rosmarinic acid	50-65	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	167-171
35337106-11	2022	Enzyme inhibition assays revealed that hypericin, rosmarinic acid, isorhamnetin, and luteolin inhibited Mpro of SARS-CoV-2, while hypericin and isorhamnetin inhibited Mpro of SARS-CoV-1; hypericin showed inhibitory effects toward Mpro of MERS-CoV.	rosmarinic acid	50-65	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	230-234
35337106-11	2022	Enzyme inhibition assays revealed that hypericin, rosmarinic acid, isorhamnetin, and luteolin inhibited Mpro of SARS-CoV-2, while hypericin and isorhamnetin inhibited Mpro of SARS-CoV-1; hypericin showed inhibitory effects toward Mpro of MERS-CoV.	3-methylquercetin	67-79	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	104-108
35337106-11	2022	Enzyme inhibition assays revealed that hypericin, rosmarinic acid, isorhamnetin, and luteolin inhibited Mpro of SARS-CoV-2, while hypericin and isorhamnetin inhibited Mpro of SARS-CoV-1; hypericin showed inhibitory effects toward Mpro of MERS-CoV.	3-methylquercetin	67-79	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	167-171
35337106-11	2022	Enzyme inhibition assays revealed that hypericin, rosmarinic acid, isorhamnetin, and luteolin inhibited Mpro of SARS-CoV-2, while hypericin and isorhamnetin inhibited Mpro of SARS-CoV-1; hypericin showed inhibitory effects toward Mpro of MERS-CoV.	3-methylquercetin	67-79	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	230-234
35337106-11	2022	Enzyme inhibition assays revealed that hypericin, rosmarinic acid, isorhamnetin, and luteolin inhibited Mpro of SARS-CoV-2, while hypericin and isorhamnetin inhibited Mpro of SARS-CoV-1; hypericin showed inhibitory effects toward Mpro of MERS-CoV.	hypericin	130-139	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	167-171
35337106-11	2022	Enzyme inhibition assays revealed that hypericin, rosmarinic acid, isorhamnetin, and luteolin inhibited Mpro of SARS-CoV-2, while hypericin and isorhamnetin inhibited Mpro of SARS-CoV-1; hypericin showed inhibitory effects toward Mpro of MERS-CoV.	hypericin	130-139	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	230-234
35337106-11	2022	Enzyme inhibition assays revealed that hypericin, rosmarinic acid, isorhamnetin, and luteolin inhibited Mpro of SARS-CoV-2, while hypericin and isorhamnetin inhibited Mpro of SARS-CoV-1; hypericin showed inhibitory effects toward Mpro of MERS-CoV.	3-methylquercetin	144-156	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	167-171
35337106-11	2022	Enzyme inhibition assays revealed that hypericin, rosmarinic acid, isorhamnetin, and luteolin inhibited Mpro of SARS-CoV-2, while hypericin and isorhamnetin inhibited Mpro of SARS-CoV-1; hypericin showed inhibitory effects toward Mpro of MERS-CoV.	3-methylquercetin	144-156	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	230-234
35337106-11	2022	Enzyme inhibition assays revealed that hypericin, rosmarinic acid, isorhamnetin, and luteolin inhibited Mpro of SARS-CoV-2, while hypericin and isorhamnetin inhibited Mpro of SARS-CoV-1; hypericin showed inhibitory effects toward Mpro of MERS-CoV.	hypericin	187-196	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	104-108
35337106-11	2022	Enzyme inhibition assays revealed that hypericin, rosmarinic acid, isorhamnetin, and luteolin inhibited Mpro of SARS-CoV-2, while hypericin and isorhamnetin inhibited Mpro of SARS-CoV-1; hypericin showed inhibitory effects toward Mpro of MERS-CoV.	hypericin	187-196	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	230-234
35337106-14	2022	We demonstrated that hypericin represents a potential novel pan-anti-coronaviral agent by binding to and inhibiting Mpro of several human-pathogenic coronaviruses.	hypericin	21-30	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	116-120
35337106-15	2022	Moreover, isorhamnetin showed inhibitory effects toward SARS-CoV-2 and SARS-CoV-1 Mpro, indicating that this compound may have some pan-coronaviral potential.	3-methylquercetin	10-22	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	82-86
35101449-4	2022	We identified anti-malarial drug tafenoquine (TFQ), which is approved for radical cure of Plasmodium vivax and malaria prophylaxis, as a top candidate to inhibit Mpro protease activity.	tafenoquine	33-44	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	162-166
35399958-5	2022	Canniprene (24), cannabigerolic methyl ether (3) and cannabichromene (9) were the most promising Mpro inhibitors.	canniprene	0-10	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	97-101
35399958-5	2022	Canniprene (24), cannabigerolic methyl ether (3) and cannabichromene (9) were the most promising Mpro inhibitors.	cannabichromene	53-68	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	97-101
35101449-4	2022	We identified anti-malarial drug tafenoquine (TFQ), which is approved for radical cure of Plasmodium vivax and malaria prophylaxis, as a top candidate to inhibit Mpro protease activity.	tafenoquine	46-49	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	162-166
35101563-1	2022	Nirmatrelvir (PF-07,321,332; NMV) the antiviral component of PAXLOVID  is a potent and selective inhibitor of the SARS-CoV-2 main protease (Mpro), which plays a critical role in viral replication.	7R9A5P7H32	0-12	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	140-144
35323478-4	2022	To putatively highlight its molecular target, aurasperone A was subjected to molecular docking against several key-viral protein targets followed by a series of molecular dynamics-based in silico experiments that suggested Mpro to be its primary viral protein target.	aurasperone A	46-59	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	223-227
35432913-3	2022	Here we report the use of the Random nonstandard Peptide Integrated Discovery (RaPID) mRNA display on a chemically cross-linked SARS-CoV-2 Mpro dimer, which yielded several high-affinity thioether-linked cyclic peptide inhibitors of the protease.	Sulfides	187-196	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	139-143
35432913-4	2022	Structural analysis of Mpro complexed with a selenoether analogue of the highest-affinity peptide revealed key binding interactions, including glutamine and leucine residues in sites S1 and S2, respectively, and a binding epitope straddling both protein chains in the physiological dimer.	Glutamine	143-152	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	23-27
35432913-4	2022	Structural analysis of Mpro complexed with a selenoether analogue of the highest-affinity peptide revealed key binding interactions, including glutamine and leucine residues in sites S1 and S2, respectively, and a binding epitope straddling both protein chains in the physiological dimer.	Leucine	157-164	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	23-27
35382132-7	2022	Further, according to the molecular dynamic simulation studies, EGCG has shown the least conformational fluctuations with Mpro.	epigallocatechin gallate	64-68	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	122-126
35382132-8	2022	Conclusion: EGCG can be a potential inhibitor drug which can bind with ACE-2 receptor thus inhibiting the interaction of mainly Mpro protein and spike glycoprotein of SARS-CoV-2.	epigallocatechin gallate	12-16	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	128-132
35475273-7	2022	Further, according to the molecular dynamic simulation studies, EGCG has shown the least conformational fluctuations with Mpro.	epigallocatechin gallate	64-68	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	122-126
35475273-8	2022	Conclusion: EGCG can be a potential inhibitor drug which can bind with ACE-2 receptor thus inhibiting the interaction of mainly Mpro protein and spike glycoprotein of SARS-CoV-2.	epigallocatechin gallate	12-16	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	128-132
35217718-4	2022	We demonstrate that Sitagliptin and Daclatasvir inhibit PLpro, and MG-101, Lycorine HCl, and Nelfinavir mesylate inhibit Mpro of SARS-CoV-2.	Sitagliptin Phosphate	20-31	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	121-125
35217718-4	2022	We demonstrate that Sitagliptin and Daclatasvir inhibit PLpro, and MG-101, Lycorine HCl, and Nelfinavir mesylate inhibit Mpro of SARS-CoV-2.	Nelfinavir	93-112	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	121-125
35217718-5	2022	The X-ray crystal structure of Mpro in complex with MG-101 shows a covalent bond formation between the inhibitor and the active site Cys145 residue indicating its mechanism of inhibition is by blocking the substrate binding at the active site.	acetylleucyl-leucyl-norleucinal	52-58	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	31-35
35323462-0	2022	Neoechinulin A as a Promising SARS-CoV-2 Mpro Inhibitor: In Vitro and In Silico Study Showing the Ability of Simulations in Discerning Active from Inactive Enzyme Inhibitors.	neoechinulin A	0-14	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	41-45
35323462-4	2022	Neoechinulin A (1) exhibited a potent inhibitory effect against SARS-CoV-2 Mpro with IC50 value of 0.47 muM, which is comparable to the reference standard GC376.	neoechinulin A	0-14	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	75-79
35323462-7	2022	This paper sheds light on indole diketopiperazine alkaloids as a potential structural motif against SARS-CoV-2 Mpro.	indole diketopiperazine alkaloids	26-59	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	111-115
35107451-9	2022	At the interface of the Mpro dimer, we detected three regions that are rich in interfacial water which stabilize the SARS-CoV-2 Mpro dimer by forming hydrogen bonds with two protomers.	Water	91-96	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	24-28
35229034-7	2022	As the one with the highest cellular and antiviral potency among all tested compounds, MPI8 has a remarkable cellular MPro inhibition IC50 value of 31 nM that matches closely to its strong antiviral effect with an EC50 value of 30 nM.	mpi8	87-91	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	118-122
35107451-9	2022	At the interface of the Mpro dimer, we detected three regions that are rich in interfacial water which stabilize the SARS-CoV-2 Mpro dimer by forming hydrogen bonds with two protomers.	Water	91-96	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	128-132
35107451-9	2022	At the interface of the Mpro dimer, we detected three regions that are rich in interfacial water which stabilize the SARS-CoV-2 Mpro dimer by forming hydrogen bonds with two protomers.	Hydrogen	150-158	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	24-28
35107451-9	2022	At the interface of the Mpro dimer, we detected three regions that are rich in interfacial water which stabilize the SARS-CoV-2 Mpro dimer by forming hydrogen bonds with two protomers.	Hydrogen	150-158	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	128-132
35107451-10	2022	The key residues and rich water regions provide important targets for the future design of anti-SARS-CoV-2 drugs through inhibiting Mpro dimerization.	Water	26-31	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	132-136
35169114-2	2022	Pfizer developed PF-07321332 (PF-332), a potent inhibitor of the viral main protease (Mpro, 3CLpro) that can be dosed orally and that is in clinical development.	7R9A5P7H32	17-28	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	86-90
35168469-5	2022	The two resulting hit compounds named 5- Chloro-Omega-hydroxy-1-O-methylemodin and cystodion E showed the highest binding energy with Mpro of SARS-CoV-2 and strong inhibitory activity compared with the previously published N3 inhibitor.	5- chloro-omega-hydroxy-1-o-methylemodin	38-78	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	134-138
35168469-5	2022	The two resulting hit compounds named 5- Chloro-Omega-hydroxy-1-O-methylemodin and cystodion E showed the highest binding energy with Mpro of SARS-CoV-2 and strong inhibitory activity compared with the previously published N3 inhibitor.	cystodion e	83-94	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	134-138
34998903-0	2022	Discovery of highly potent SARS-CoV-2 Mpro inhibitors based on benzoisothiazolone scaffold.	benzoisothiazolone	63-81	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	38-42
35432850-3	2022	Here, we report an irreversible SARS-CoV-2 Mpro inhibitor possessing chlorofluoroacetamide (CFA) as a warhead for the covalent modification of Mpro.	Chlorofluoroacetamide	69-90	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	43-47
35432850-3	2022	Here, we report an irreversible SARS-CoV-2 Mpro inhibitor possessing chlorofluoroacetamide (CFA) as a warhead for the covalent modification of Mpro.	Chlorofluoroacetamide	69-90	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	143-147
35432850-3	2022	Here, we report an irreversible SARS-CoV-2 Mpro inhibitor possessing chlorofluoroacetamide (CFA) as a warhead for the covalent modification of Mpro.	cfa	92-95	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	43-47
35432850-3	2022	Here, we report an irreversible SARS-CoV-2 Mpro inhibitor possessing chlorofluoroacetamide (CFA) as a warhead for the covalent modification of Mpro.	cfa	92-95	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	143-147
35432850-4	2022	Ugi multicomponent reaction using chlorofluoroacetic acid enabled the rapid synthesis of dipeptidic CFA derivatives that identified 18 as a potent inhibitor of SARS-CoV-2 Mpro.	chlorofluoroacetic acid	34-57	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	171-175
35432850-4	2022	Ugi multicomponent reaction using chlorofluoroacetic acid enabled the rapid synthesis of dipeptidic CFA derivatives that identified 18 as a potent inhibitor of SARS-CoV-2 Mpro.	cfa	100-103	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	171-175
35432850-5	2022	Among the four stereoisomers, (R,R)-18 exhibited a markedly higher inhibitory activity against Mpro than the other isomers.	(r,r)-18	30-38	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	95-99
35222340-7	2022	Our results showed that, among the identified potential drugs with anti-SARS-CoV-2 properties, Hypericin, an important component of the Hypericum perforatum that presents antiviral and antitumoral properties, binds with high affinity to viral Mpro and RdRp.	hypericin	95-104	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	243-247
35432906-7	2022	The proposed fluorinated tetrahydroquinolines open routes for further optimization of Mpro inhibitors towards low nM affinities.	fluorinated tetrahydroquinolines	13-45	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	86-90
34268806-9	2022	The activity of the chalcone was justified through molecular docking within SARS-CoV-2 Mpro , in comparison with ciprofloxacin.	Chalcone	20-28	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	87-91
35048792-6	2022	The detailed interactions between the analogues of Apigenin and SARS-CoV-2 Mpro inhibitors were determined as hydrogen bonds, electronic bonds and hydrophobic interactions.	Hydrogen	110-118	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	75-79
35048792-7	2022	The binding energies obtained from the molecular docking of Mpro with Boceprevir, Apigenin, Apigenin 7-glucoside-4"-p-coumarate, Apigenin 7-glucoside-4"-trans-caffeate and Apigenin 7-O-beta-d-glucoside (Cosmosiin) were found to be -6.6, -7.2, -8.8, -8.7 and -8.0 kcal/mol, respectively.	N-(3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl)-3-(2-((((1,1-dimethylethyl)amino)carbonyl)amino)-3,3-dimethyl-1-oxobutyl)-6,6-dimethyl-3-azabicyclo(3.1.0)hexan-2-carboxamide	70-80	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	60-64
35048792-7	2022	The binding energies obtained from the molecular docking of Mpro with Boceprevir, Apigenin, Apigenin 7-glucoside-4"-p-coumarate, Apigenin 7-glucoside-4"-trans-caffeate and Apigenin 7-O-beta-d-glucoside (Cosmosiin) were found to be -6.6, -7.2, -8.8, -8.7 and -8.0 kcal/mol, respectively.	Apigenin	82-90	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	60-64
35048792-7	2022	The binding energies obtained from the molecular docking of Mpro with Boceprevir, Apigenin, Apigenin 7-glucoside-4"-p-coumarate, Apigenin 7-glucoside-4"-trans-caffeate and Apigenin 7-O-beta-d-glucoside (Cosmosiin) were found to be -6.6, -7.2, -8.8, -8.7 and -8.0 kcal/mol, respectively.	Apigenin 7-glucoside-4'-p-coumarate	92-127	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	60-64
35048792-7	2022	The binding energies obtained from the molecular docking of Mpro with Boceprevir, Apigenin, Apigenin 7-glucoside-4"-p-coumarate, Apigenin 7-glucoside-4"-trans-caffeate and Apigenin 7-O-beta-d-glucoside (Cosmosiin) were found to be -6.6, -7.2, -8.8, -8.7 and -8.0 kcal/mol, respectively.	Apigenin 7-glucoside-4'-trans-caffeate	129-167	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	60-64
35048792-7	2022	The binding energies obtained from the molecular docking of Mpro with Boceprevir, Apigenin, Apigenin 7-glucoside-4"-p-coumarate, Apigenin 7-glucoside-4"-trans-caffeate and Apigenin 7-O-beta-d-glucoside (Cosmosiin) were found to be -6.6, -7.2, -8.8, -8.7 and -8.0 kcal/mol, respectively.	apigetrin	172-201	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	60-64
35048792-7	2022	The binding energies obtained from the molecular docking of Mpro with Boceprevir, Apigenin, Apigenin 7-glucoside-4"-p-coumarate, Apigenin 7-glucoside-4"-trans-caffeate and Apigenin 7-O-beta-d-glucoside (Cosmosiin) were found to be -6.6, -7.2, -8.8, -8.7 and -8.0 kcal/mol, respectively.	apigetrin	203-212	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	60-64
35048792-8	2022	Pharmacokinetic parameters and toxicological characteristics obtained by computational techniques and Virtual ADME studies of the Apigenin analogues confirmed that the Apigenin 7-glucoside-4"-p-coumarate is the best candidate for SARS-CoV-2 Mpro inhibition.	Apigenin 7-glucoside-4'-p-coumarate	168-203	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	241-245
35203821-1	2022	Nirmatrelvir/ritonavir (Paxlovid ) is an effective and safe antiviral drug that inhibits the main protease (Mpro), 3CL protease, of SARS-CoV-2.	nirmatrelvir/ritonavir	0-22	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	108-112
35203821-1	2022	Nirmatrelvir/ritonavir (Paxlovid ) is an effective and safe antiviral drug that inhibits the main protease (Mpro), 3CL protease, of SARS-CoV-2.	7R9A5P7H32	24-32	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	108-112
35186496-7	2022	Results indicated that birinapant, atazanavir, and ritonavir potently bound and stabilized SARS-CoV-2 Mpro structure.	birinapant	23-33	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	102-106
35186496-7	2022	Results indicated that birinapant, atazanavir, and ritonavir potently bound and stabilized SARS-CoV-2 Mpro structure.	Atazanavir Sulfate	35-45	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	102-106
35186496-7	2022	Results indicated that birinapant, atazanavir, and ritonavir potently bound and stabilized SARS-CoV-2 Mpro structure.	Ritonavir	51-60	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	102-106
35186496-8	2022	Binding energies higher than -102 kcal/mol, RMSD values <0.22 nm, formation of several hydrogen bonds with Mpro, favourable electrostatic contributions, and low radii of gyration were among the estimated factors contributing to the strength of the binding of these three compounds with Mpro.	Hydrogen	87-95	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	107-111
35187337-7	2022	Based on previous reports of biofunctions of the indigenously synthesized imine derivatives, they are explored for their potential inhibition properties against two very crucial proteins (main protease (Mpro) and nonstructural protein 9 (NSP9)) of SARS-CoV-2.	Imines	74-79	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	203-207
35187337-8	2022	The calculated interaction energy values of DC2H and DM4H with Mpro are found to be -6.3 and -6.6 kcal/mol, respectively, and for NSP9, the calculated interaction energy value is found to be -6.5 kcal/mol.	dc2h	44-48	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	63-67
35187337-8	2022	The calculated interaction energy values of DC2H and DM4H with Mpro are found to be -6.3 and -6.6 kcal/mol, respectively, and for NSP9, the calculated interaction energy value is found to be -6.5 kcal/mol.	dm4h	53-57	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	63-67
34268806-11	2022	The chalcone exhibited a significant inhibitory effect against SARS-CoV-2 Mpro in vitro in a dose-dependent manner.	Chalcone	4-12	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	74-78
34268806-14	2022	CONCLUSION: The new chalcone might be useful and has new insights for the inhibition of SARS-CoV-2 Mpro .	Chalcone	20-28	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	99-103
35215266-5	2022	According to the MM-GBSA binding energies over 200 ns MD simulations, three toxins-namely philanthotoxin (T3D2489), azaspiracid (T3D2672), and taziprinone (T3D2378)-demonstrated higher binding affinities against SARS-CoV-2 Mpro than the co-crystalized inhibitor XF7 with MM-GBSA binding energies of -58.9, -55.9, -50.1, and -43.7 kcal/mol, respectively.	Philanthotoxin	90-104	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	223-227
35204178-6	2022	The O-EGCG was shown to be strongly associated with the highest docking score and active site residues of IL-1, IL-6, and TNF- alpha, as well as the Mpro of SARS-CoV-2, according to in silico approach.	o-egcg	4-10	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	149-153
35425367-14	2022	Furthermore, naproxenate, ketoprofenate, and geranate, cholinium-based ILs strongly interact with Mpro and these ILs have antimicrobial properties.	naproxenate	13-24	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	98-102
35425367-14	2022	Furthermore, naproxenate, ketoprofenate, and geranate, cholinium-based ILs strongly interact with Mpro and these ILs have antimicrobial properties.	ketoprofenate	26-39	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	98-102
35425367-14	2022	Furthermore, naproxenate, ketoprofenate, and geranate, cholinium-based ILs strongly interact with Mpro and these ILs have antimicrobial properties.	geranate	45-53	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	98-102
35425367-14	2022	Furthermore, naproxenate, ketoprofenate, and geranate, cholinium-based ILs strongly interact with Mpro and these ILs have antimicrobial properties.	cholinium	55-64	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	98-102
35425393-0	2022	Insights into the binding and covalent inhibition mechanism of PF-07321332 to SARS-CoV-2 Mpro.	7R9A5P7H32	63-74	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	89-93
35425393-7	2022	Moreover, from the MD-refined structure, quantum mechanics/molecular mechanics (QM/MM) calculations were carried out to unravel the reaction mechanism for the formation of the thioimidate product from SARS-CoV-2 Mpro and the PF-07321332 inhibitor.	thioimidate	176-187	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	212-216
35215266-5	2022	According to the MM-GBSA binding energies over 200 ns MD simulations, three toxins-namely philanthotoxin (T3D2489), azaspiracid (T3D2672), and taziprinone (T3D2378)-demonstrated higher binding affinities against SARS-CoV-2 Mpro than the co-crystalized inhibitor XF7 with MM-GBSA binding energies of -58.9, -55.9, -50.1, and -43.7 kcal/mol, respectively.	azaspiracid	116-127	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	223-227
35215266-5	2022	According to the MM-GBSA binding energies over 200 ns MD simulations, three toxins-namely philanthotoxin (T3D2489), azaspiracid (T3D2672), and taziprinone (T3D2378)-demonstrated higher binding affinities against SARS-CoV-2 Mpro than the co-crystalized inhibitor XF7 with MM-GBSA binding energies of -58.9, -55.9, -50.1, and -43.7 kcal/mol, respectively.	Taziprinone	143-154	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	223-227
35215266-8	2022	These findings have identified that philanthotoxin-a venom of the Egyptian solitary wasp-holds promise as a potential Mpro inhibitor and warrants further in vitro/in vivo validation.	philanthotoxin-a	36-52	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	118-122
34985081-7	2022	Residue-based free energy decomposition reveals that the inhibitor-Mpro interaction networks involving hydrogen bonding interactions and hydrophobic interactions provide significant information for the design of potent inhibitors against Mpro.	Hydrogen	103-111	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	67-71
35215242-10	2022	A molecular dynamic simulation showed sufficient stability of the artemisinin-Mpro complex on the trajectory of 100 ns simulation frame.	artemisinin	66-77	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	78-82
35215242-11	2022	These binding interactions, together with drug-likeness and pharmacokinetic findings, confirmed that artemisinin might inhibit Mpro activity and explain the ethnopharmacological use of the herb and its possible antiviral activity against SARS-CoV-2 infection inducing COVID-19.	artemisinin	101-112	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	127-131
35067202-8	2022	Molecular dynamics (MD) simulations showed that Mpro-artecanin complex exhibited comparable stability with that observed in the ligand-free Mpro.	Artecanin	53-62	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	48-52
35067202-9	2022	This study revealed for the first time that artecanin from Laurus nobilis provided a novel static and dynamic inhibition for Mpro with excellent safety, oral bioavailability, and pharmacokinetic profile.	Artecanin	44-53	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	125-129
34985081-7	2022	Residue-based free energy decomposition reveals that the inhibitor-Mpro interaction networks involving hydrogen bonding interactions and hydrophobic interactions provide significant information for the design of potent inhibitors against Mpro.	Hydrogen	103-111	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	238-242
34985081-8	2022	The hot spot residues including H41, M49, F140, N142, G143, C145, H163, H164, M165, E166 and Q189 identified by computational alanine scanning are considered as reliable targets of clinically available inhibitors inhibiting the activities of Mpro.	Alanine	126-133	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	242-246
35250036-7	2022	Therefore, the theoretical experiment suggests that andrograpanin, could be considered the promising inhibitor against SARS-CoV-2 Mpro.	andrograpanin	52-65	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	130-134
35018373-0	2022	Structure-based identification of naphthoquinones and derivatives as novel inhibitors of main protease Mpro and papain-like protease PLpro of SARS-CoV-2.	Naphthoquinones	34-49	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	103-107
35034970-6	2022	Blind molecular docking studies of 13 anthraquinones and one control drug (Boceprevir) with SARS-CoV-2 Mpro were carried out using the SwissDOCK server, and alterporriol-Q that showed the highest binding affinity towards Mpro were subjected to molecular dynamics simulation studies.	Anthraquinones	38-52	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	103-107
35034970-6	2022	Blind molecular docking studies of 13 anthraquinones and one control drug (Boceprevir) with SARS-CoV-2 Mpro were carried out using the SwissDOCK server, and alterporriol-Q that showed the highest binding affinity towards Mpro were subjected to molecular dynamics simulation studies.	Anthraquinones	38-52	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	221-225
35015795-3	2022	In this study we examined the binding of the Apixaban, Betrixaban and Rivaroxaban to the SARS-CoV-2 Mpro with the use of the MicroScale Thermophoresis technique.	apixaban	45-53	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	100-104
35015795-3	2022	In this study we examined the binding of the Apixaban, Betrixaban and Rivaroxaban to the SARS-CoV-2 Mpro with the use of the MicroScale Thermophoresis technique.	betrixaban	55-65	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	100-104
35015795-3	2022	In this study we examined the binding of the Apixaban, Betrixaban and Rivaroxaban to the SARS-CoV-2 Mpro with the use of the MicroScale Thermophoresis technique.	Rivaroxaban	70-81	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	100-104
34984963-7	2022	Furthermore, it was verified that vorapaxar bound to Mpro with a Kd value of 27 microM by SPR method and inhibited virus replication in SARS-CoV-2 infected cells with an EC50 value of 11 microM.Communicated by Ramaswamy H. Sarma.	vorapaxar	34-43	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	53-57
35034970-6	2022	Blind molecular docking studies of 13 anthraquinones and one control drug (Boceprevir) with SARS-CoV-2 Mpro were carried out using the SwissDOCK server, and alterporriol-Q that showed the highest binding affinity towards Mpro were subjected to molecular dynamics simulation studies.	Alterporriol Q	157-171	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	221-225
35034970-7	2022	This study indicated that several antiviral anthraquinones could prove to be effective inhibitors for SARS-CoV-2 Mpro of COVID-19 as they bind near the active site having the catalytic dyad, HIS41 and CYS145 through non-covalent forces.	Anthraquinones	44-58	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	113-117
35034970-9	2022	Among the anthraquinones studied, alterporriol-Q was found to be the most potent inhibitor of SARS-CoV-2 Mpro.	Anthraquinones	10-24	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	105-109
35034970-9	2022	Among the anthraquinones studied, alterporriol-Q was found to be the most potent inhibitor of SARS-CoV-2 Mpro.	Alterporriol Q	34-48	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	105-109
35034970-6	2022	Blind molecular docking studies of 13 anthraquinones and one control drug (Boceprevir) with SARS-CoV-2 Mpro were carried out using the SwissDOCK server, and alterporriol-Q that showed the highest binding affinity towards Mpro were subjected to molecular dynamics simulation studies.	N-(3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl)-3-(2-((((1,1-dimethylethyl)amino)carbonyl)amino)-3,3-dimethyl-1-oxobutyl)-6,6-dimethyl-3-azabicyclo(3.1.0)hexan-2-carboxamide	75-85	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	103-107
35034970-6	2022	Blind molecular docking studies of 13 anthraquinones and one control drug (Boceprevir) with SARS-CoV-2 Mpro were carried out using the SwissDOCK server, and alterporriol-Q that showed the highest binding affinity towards Mpro were subjected to molecular dynamics simulation studies.	Alterporriol Q	157-171	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	103-107
35079241-7	2022	The results indicate that GSH is the leading inhibitor model among the other tested vitamins in the active site of Mpro with a RR value of 94% and MEV of - 5.5 kcal/mol, its RMSD, RMSF, Rg, and hydrogen bonds show stability with Mpro.	Glutathione	26-29	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	115-119
35475214-6	2022	The computational analysis demonstrated that vitamin B12 resulted in depicting suitable significant binding with furin, RNA dependent RNA polymerase (RdRp), Main proteases (Mpro), ORF3a and ORF7a and Vitamin D3 with spike protein and vitamin B9 with non structural protein 3 (NSP3).	Vitamin B 12	45-56	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	173-177
35411302-0	2022	Molecular docking, molecular dynamics simulation, and ADMET analysis of levamisole derivatives against the SARS-CoV-2 main protease (MPro).	Levamisole	72-82	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	133-137
35411302-5	2022	Methods: In the present study, 12 selected levamisole derivatives containing imidazo(2,1-b)thiazole were subjected to molecular docking in order to explore the binding mechanisms between these derivatives and the SARS-CoV-2 Mpro (PDB: 7BQY).	Levamisole	43-53	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	224-228
35079241-7	2022	The results indicate that GSH is the leading inhibitor model among the other tested vitamins in the active site of Mpro with a RR value of 94% and MEV of - 5.5 kcal/mol, its RMSD, RMSF, Rg, and hydrogen bonds show stability with Mpro.	Glutathione	26-29	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	229-233
35079241-7	2022	The results indicate that GSH is the leading inhibitor model among the other tested vitamins in the active site of Mpro with a RR value of 94% and MEV of - 5.5 kcal/mol, its RMSD, RMSF, Rg, and hydrogen bonds show stability with Mpro.	Hydrogen	194-202	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	115-119
35079241-8	2022	Furthermore, thiamine, biotin, and tocopherol are viewed as satisfying inhibitors to Mpro, but pyridoxine was observed as the weakest inhibitor.	Thiamine	13-21	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	85-89
35079241-8	2022	Furthermore, thiamine, biotin, and tocopherol are viewed as satisfying inhibitors to Mpro, but pyridoxine was observed as the weakest inhibitor.	Biotin	23-29	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	85-89
35079241-8	2022	Furthermore, thiamine, biotin, and tocopherol are viewed as satisfying inhibitors to Mpro, but pyridoxine was observed as the weakest inhibitor.	Tocopherols	35-45	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	85-89
35079241-8	2022	Furthermore, thiamine, biotin, and tocopherol are viewed as satisfying inhibitors to Mpro, but pyridoxine was observed as the weakest inhibitor.	Pyridoxine	95-105	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	85-89
35504274-9	2022	Thus, we confirm the importance of His41 amino acid as a target to inhibit the SARS-CoV-2 Mpro activity.	his41 amino acid	35-51	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	90-94
35068913-3	2021	The BZT moiety provides a fair binding of the ligand on the protein surface, whereas the warhead FNP is responsible for efficient nucleophilic aromatic substitution reaction with the catalytic cysteine residue in the Mpro active site, leading to a stable covalent adduct.	Cysteine	193-201	NEWENTRY	Severe acute respiratory syndrome-related coronavirus	217-221