PMID-sentid	Pub_year	Sent_text		comp_official_name	comp_offsetprotein_name	organism	prot_offset
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