About: 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

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About: 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 Goto Sponge NotDistinct Permalink

An Entity of Type : schema:ScholarlyArticle, within Data Space : covidontheweb.inria.fr associated with source document(s)

Attributes	Values
type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
title	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
Creator	Biswas, Ashis Chakraborty, Ayon Chowdhuri, Snehasis Ghosh, Rajesh
source	Medline; PMC
abstract	Coronavirus disease 2019 (COVID-19) is a viral respiratory disease which caused global health emergency and announced as pandemic disease by World Health Organization. Lack of specific drug molecules or treatment strategy against this disease makes it more devastating. Thus, there is an urgent need of effective drug molecules to fight against COVID-19. The main protease (Mpro) of SARS CoV-2, a key component of this viral replication, is considered as a prime target for anti-COVID-19 drug development. 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. 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. All eight polyphenols exhibit good binding affinity toward Mpro (−7.1 to −9.0 kcal/mol). However, only three polyphenols (epigallocatechin gallate, epicatechingallate and gallocatechin-3-gallate) interact strongly with one or both catalytic residues (His41 and Cys145) of Mpro. 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. Estimation of total number of intermolecular H-bond and MM-GBSA analysis affirm the stability of these three Mpro–polyphenol complexes. Pharmacokinetic analysis additionally suggested that these polyphenols possess favorable drug-likeness characteristics. 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
has issue date	2020-06-22(xsd:dateTime)
bibo:doi	10.1080/07391102.2020.1779818
bibo:pmid	32568613
has license	no-cc
sha1sum (hex)	1392b92d30659b1e84b4760804468acfcd3e6920
schema:url	https://doi.org/10.1080/07391102.2020.1779818
resource representing a document's title	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
has PubMed Central identifier	PMC7332865
has PubMed identifier	32568613
schema:publication	J Biomol Struct Dyn
resource representing a document's body	covid:1392b92d30659b1e84b4760804468acfcd3e6920#body_text
is schema:about of	named entity 'simulation' named entity 'molecular dynamics simulation' named entity 'SARS CoV' named entity 'protease' named entity 'hydrogen bonds' named entity 'toxicity' named entity 'catalytic residues' named entity 'AutoDock' named entity 'AutoDock Vina' named entity 'SARS CoV' named entity 'SASA' named entity 'pharmacokinetic' named entity 'Mpro' named entity 'Mpro' named entity 'hydrophobic interactions' named entity 'GBSA' named entity 'SASA' named entity 'electrostatic' named entity 'active site' named entity 'hydrophobic' named entity 'hydrophobic' named entity 'antiviral activity' named entity 'EGCG' named entity 'SARS CoV' named entity 'receptor' named entity 'antiviral drugs' named entity 'Mpro' named entity 'hydrophobic' named entity 'kcal' named entity 'hydrogen bond interactions' named entity 'Mpro' named entity 'dielectric constant' named entity 'RNA virus' named entity 'GBSA' named entity 'EGCG' named entity 'catechin' named entity 'hydrophobic' named entity 'Mpro' named entity 'amino acid residues' named entity 'frog' named entity 'SARS CoV' named entity 'molecular mechanics' named entity 'hydrogen bonds' named entity 'middle east respiratory syndrome' named entity 'MERS' named entity 'Mpro' named entity 'Mpro' named entity 'binding affinity' named entity 'RMSD' named entity 'protease' named entity 'non-polar' named entity 'virus' named entity '4 nm' named entity 'AutoDock Vina' named entity 'SARS CoV' named entity 'medicinal plants' named entity 'protein' named entity 'hydrophobic interactions' named entity 'AutoDock' named entity 'human intestine' named entity 'EGCG' named entity 'hydrogen bond interactions' named entity 'pandemic disease' named entity 'hydrogen bonds' named entity 'ECG' named entity 'MERS' named entity 'protein' named entity 'AutoDock' named entity 'etiological agent' named entity 'EGCG' named entity 'Mpro' named entity 'free energy of binding' named entity 'epidemic diseases' named entity 'hydrogen bond' named entity 'hydrogen bonds' named entity 'electrostatics' named entity 'RdRp' named entity 'solvation'

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