Identification of novel inhibitors of SARS-CoV-2 main protease (M

Coronavirus 3C Proteases / antagonists & inhibitors Drug Discovery Humans Molecular Docking Simulation Molecular Dynamics Simulation Protease Inhibitors / chemistry SARS-CoV-2 / drug effects Withania / chemistry COVID-19 Drug Treatment
COVID-19 Mpro SARS-CoV-2 docking, molecular dynamics simulation pharmacokinetics virtual screening, withanolides

Journal

Journal of computational chemistry
ISSN: 1096-987X
Titre abrégé: J Comput Chem
Pays: United States
ID NLM: 9878362

Informations de publication

Date de publication:
05 10 2021
Historique:
revised: 07 06 2021
received: 02 05 2021
accepted: 21 06 2021
pubmed: 22 7 2021
medline: 25 8 2021
entrez: 21 7 2021
Statut: ppublish

Résumé

Since December 2019, coronavirus disease (COVID-19) has claimed the lives of millions of people across the globe. To date, no medicine is available for the responsible virus SARS-CoV-2. 3CLpro, that is, 3-chymotrypsin-like protease, the main protease (M

Identifiants

DOI: 10.1002/jcc.26717 PMID: 34287986 PMC: PMC8427081
pubmed: 34287986
doi: 10.1002/jcc.26717
pmc: PMC8427081
doi:

Substances chimiques

Protease Inhibitors 0
3C-like proteinase, SARS-CoV-2 EC 3.4.22.-
Coronavirus 3C Proteases EC 3.4.22.28

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

1861-1872

Informations de copyright

© 2021 Wiley Periodicals LLC.

Références

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Auteurs

Surjeet Verma (S)

Department of Plant & Soil Sciences, University of Pretoria, Pretoria, South Africa.

Chirag N Patel (CN)

Department of Botany, Bioinformatics and Climate Change Impacts Management, School of Sciences, Gujarat University, Ahmedabad, India.

Muktesh Chandra (M)

Centre of Bioinformatics, IIDS, University of Allahabad, Prayagraj, Uttar Pradesh, India.
ORCID: 0000-0002-6154-0647

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Classifications MeSH

questionsmedicales.fr › Acides aminés, peptides et protéines › Protéines › Protéines virales › Protéines virales non structurales › Protéases virales › Protéases virales 3C › Protéases 3C des coronavirus › Identification of novel inhibitors of...
questionsmedicales.fr › Techniques d'investigation › Développement de médicament › Découverte de médicament › Identification of novel inhibitors of...
questionsmedicales.fr › Eucaryotes › Animaux › Chordés › Vertébrés › Mammifères › Eutheria › Primates › Haplorhini › Catarrhini › Hominidae › Humains › Identification of novel inhibitors of...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de docking moléculaire › Identification of novel inhibitors of...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de dynamique moléculaire › Identification of novel inhibitors of...
questionsmedicales.fr › Actions chimiques et utilisations › Actions pharmacologiques › Mécanismes moléculaires de l'action pharmacologique › Antienzymes › Inhibiteurs de protéases › Identification of novel inhibitors of...
questionsmedicales.fr › Virus › Virus à ARN › Virus à ARN à brin positif › Nidovirales › Coronaviridae › Coronavirus › Betacoronavirus › Virus du SRAS › SARS-CoV-2 › Identification of novel inhibitors of...
questionsmedicales.fr › Eucaryotes › Viridiplantae › Streptophyta › Embryophyta › Tracheobionta › Magnoliopsida › Solanales › Solanaceae › Withania › Identification of novel inhibitors of...
questionsmedicales.fr › Thérapeutique › Traitement médicamenteux › Traitements médicamenteux de la COVID-19 › Identification of novel inhibitors of...