| 1 | 32198291 | Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved α-ketoamide inhibitors. | Science | 2020 Apr 24 |
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| 2 | 32321856 | Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease. | Science | 2020 Jun 19 |
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| 3 | 32362243 | Identification of new anti-nCoV drug chemical compounds from Indian spices exploiting SARS-CoV-2 main protease as target. | J Biomol Struct Dyn | 2021 Jun |
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| 4 | 32382072 | Structural basis for the inhibition of SARS-CoV-2 main protease by antineoplastic drug carmofur. | Nat Struct Mol Biol | 2020 Jun |
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| 5 | 32396767 | Elucidating biophysical basis of binding of inhibitors to SARS-CoV-2 main protease by using molecular dynamics simulations and free energy calculations. | J Biomol Struct Dyn | 2021 Jul |
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| 6 | 32399094 | Statins and the COVID-19 main protease: <i>in silico</i> evidence on direct interaction. | Arch Med Sci | 2020 |
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| 7 | 32406687 | <i>In Silico</i> Exploration of the Molecular Mechanism of Clinically Oriented Drugs for Possibly Inhibiting SARS-CoV-2's Main Protease. | J Phys Chem Lett | 2020 Jun 4 |
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| 8 | 32408699 | Essential Oils as Antiviral Agents. Potential of Essential Oils to Treat SARS-CoV-2 Infection: An <i>In-Silico</i> Investigation. | Int J Mol Sci | 2020 May 12 |
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| 9 | 32412544 | In silico fight against novel coronavirus by finding chromone derivatives as inhibitor of coronavirus main proteases enzyme. | Struct Chem | 2020 |
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| 10 | 32431217 | Withanone and caffeic acid phenethyl ester are predicted to interact with main protease (M<sup>pro</sup>) of SARS-CoV-2 and inhibit its activity. | J Biomol Struct Dyn | 2021 Jul |
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| 11 | 32441299 | Glecaprevir and Maraviroc are high-affinity inhibitors of SARS-CoV-2 main protease: possible implication in COVID-19 therapy. | Biosci Rep | 2020 Jun 26 |
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| 12 | 32448034 | Identification of phytochemical inhibitors against main protease of COVID-19 using molecular modeling approaches. | J Biomol Struct Dyn | 2021 Jul |
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| 13 | 32455534 | Potential Inhibitors for Novel Coronavirus Protease Identified by Virtual Screening of 606 Million Compounds. | Int J Mol Sci | 2020 May 21 |
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| 14 | 32476576 | Identification of potential natural inhibitors of SARS-CoV2 main protease by molecular docking and simulation studies. | J Biomol Struct Dyn | 2021 Aug |
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| 15 | 32485652 | Interaction of the prototypical α-ketoamide inhibitor with the SARS-CoV-2 main protease active site in silico: Molecular dynamic simulations highlight the stability of the ligand-protein complex. | Comput Biol Chem | 2020 May 28 |
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| 16 | 32511291 | Structural Similarity of SARS-CoV2 M<sup>pro</sup> and HCV NS3/4A Proteases Suggests New Approaches for Identifying Existing Drugs Useful as COVID-19 Therapeutics. | ChemRxiv | 2020 Apr 21 |
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| 17 | 32530282 | Computational Determination of Potential Inhibitors of SARS-CoV-2 Main Protease. | J Chem Inf Model | 2020 Dec 28 |
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| 18 | 32539372 | Fragment Molecular Orbital Based Interaction Analyses on COVID-19 Main Protease - Inhibitor N3 Complex (PDB ID: 6LU7). | J Chem Inf Model | 2020 Jul 27 |
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| 19 | 32541865 | Boceprevir, GC-376, and calpain inhibitors II, XII inhibit SARS-CoV-2 viral replication by targeting the viral main protease. | Cell Res | 2020 Aug |
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| 20 | 32561274 | In silico prediction of potential inhibitors for the main protease of SARS-CoV-2 using molecular docking and dynamics simulation based drug-repurposing. | J Infect Public Health | 2020 Sep |
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| 21 | 32568613 | Evaluation of green tea polyphenols as novel corona virus (SARS CoV-2) main protease (Mpro) inhibitors - an <i>in silico</i> docking and molecular dynamics simulation study. | J Biomol Struct Dyn | 2021 Aug |
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| 22 | 32568620 | Remdesivir (GS-5734) as a therapeutic option of 2019-nCOV main protease - <i>in silico</i> approach. | J Biomol Struct Dyn | 2021 Aug |
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| 23 | 32598985 | Potential therapeutic use of ebselen for COVID-19 and other respiratory viral infections. | Free Radic Biol Med | 2020 Aug 20 |
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| 24 | 32602074 | Structure-based screening of novel lichen compounds against SARS Coronavirus main protease (Mpro) as potentials inhibitors of COVID-19. | Mol Divers | 2021 Aug |
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| 25 | 32611087 | Topological analysis of SARS CoV-2 main protease. | Chaos | 2020 Jun |
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| 26 | 32643550 | Potential of NO donor furoxan as SARS-CoV-2 main protease (M<sup>pro</sup>) inhibitors: <i>in silico</i> analysis. | J Biomol Struct Dyn | 2021 Sep |
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| 27 | 32643552 | Identification of bioactive molecule from <i>Withania somnifera</i> (Ashwagandha) as SARS-CoV-2 main protease inhibitor. | J Biomol Struct Dyn | 2021 Sep |
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| 28 | 32653520 | Computational insights into tetracyclines as inhibitors against SARS-CoV-2 M<sup>pro</sup> via combinatorial molecular simulation calculations. | Life Sci | 2020 Sep 15 |
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| 29 | 32658489 | Michael Acceptors Tuned by the Pivotal Aromaticity of Histidine to Block COVID-19 Activity. | J Phys Chem Lett | 2020 Aug 6 |
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| 30 | 32662333 | Computational discovery of small drug-like compounds as potential inhibitors of SARS-CoV-2 main protease. | J Biomol Struct Dyn | 2021 Sep |
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| 31 | 32663708 | Reckoning a fungal metabolite, Pyranonigrin A as a potential Main protease (M<sup>pro</sup>) inhibitor of novel SARS-CoV-2 virus identified using docking and molecular dynamics simulation. | Biophys Chem | 2020 Sep |
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| 32 | 32684114 | <i>In-silico</i> drug repurposing and molecular dynamics puzzled out potential SARS-CoV-2 main protease inhibitors. | J Biomol Struct Dyn | 2021 Sep |
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| 33 | 32691680 | Cyanobacterial metabolites as promising drug leads against the M<sup>pro</sup> and PL<sup>pro</sup> of SARS-CoV-2: an <i>in silico</i> analysis. | J Biomol Struct Dyn | 2021 Oct |
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| 34 | 32692306 | Virtual screening, molecular dynamics and structure-activity relationship studies to identify potent approved drugs for Covid-19 treatment. | J Biomol Struct Dyn | 2021 Oct |
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| 35 | 32705953 | Identification of a potential SARS-CoV2 inhibitor via molecular dynamics simulations and amino acid decomposition analysis. | J Biomol Struct Dyn | 2021 Oct |
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| 36 | 32717346 | Identification of high-affinity inhibitors of SARS-CoV-2 main protease: Towards the development of effective COVID-19 therapy. | Virus Res | 2020 Oct 15 |
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| 37 | 32736274 | Structural stability of the SARS-CoV-2 main protease: Can metal ions affect function? | J Inorg Biochem | 2020 Oct |
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| 38 | 32737681 | Identification of potential Mpro inhibitors for the treatment of COVID-19 by using systematic virtual screening approach. | Mol Divers | 2021 Feb |
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| 39 | 32738306 | In silico study of azithromycin, chloroquine and hydroxychloroquine and their potential mechanisms of action against SARS-CoV-2 infection. | Int J Antimicrob Agents | 2020 Sep |
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| 40 | 32741313 | Identification of potential drug candidates to combat COVID-19: a structural study using the main protease (mpro) of SARS-CoV-2. | J Biomol Struct Dyn | 2021 Oct |
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| 41 | 32752947 | Predictive modeling by deep learning, virtual screening and molecular dynamics study of natural compounds against SARS-CoV-2 main protease. | J Biomol Struct Dyn | 2021 Oct |
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| 42 | 32759267 | Atazanavir, Alone or in Combination with Ritonavir, Inhibits SARS-CoV-2 Replication and Proinflammatory Cytokine Production. | Antimicrob Agents Chemother | 2020 Sep 21 |
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| 43 | 32762411 | Identification of polyphenols from <i>Broussonetia papyrifera</i> as SARS CoV-2 main protease inhibitors using <i>in silico</i> docking and molecular dynamics simulation approaches. | J Biomol Struct Dyn | 2021 Oct |
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| 44 | 32766590 | Structure and inhibition of the SARS-CoV-2 main protease reveals strategy for developing dual inhibitors against M<sup>pro</sup> and cathepsin L. | bioRxiv | 2020 Jul 27 |
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| 45 | 32768503 | In silico pharmacokinetic and molecular docking studies of natural flavonoids and synthetic indole chalcones against essential proteins of SARS-CoV-2. | Eur J Pharmacol | 2020 Nov 5 |
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| 46 | 32786685 | Molecular Binding Mechanism and Pharmacology Comparative Analysis of Noscapine for Repurposing against SARS-CoV-2 Protease. | J Proteome Res | 2020 Nov 6 |
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| 47 | 32787337 | Repurposing Low-Molecular-Weight Drugs against the Main Protease of Severe Acute Respiratory Syndrome Coronavirus 2. | J Phys Chem Lett | 2020 Sep 3 |
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| 48 | 32807047 | Potential Leads from Liquorice Against SARS-CoV-2 Main Protease using Molecular Docking Simulation Studies. | Comb Chem High Throughput Screen | 2021 |
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| 49 | 32811367 | An in-silico evaluation of dietary components for structural inhibition of SARS-Cov-2 main protease. | J Biomol Struct Dyn | 2022 Jan |
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| 50 | 32812956 | Dynamical properties of enzyme-substrate complexes disclose substrate specificity of the SARS-CoV-2 main protease as characterized by the electron density descriptors. | Phys Chem Chem Phys | 2020 Sep 8 |
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