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.
COVID-19
Coronavirus
SARS-CoV-2
SARS-CoV-2 main protease
molecular docking
molecular dynamics simulations
α-ketoamide
Journal
Computational biology and chemistry
ISSN: 1476-928X
Titre abrégé: Comput Biol Chem
Pays: England
ID NLM: 101157394
Informations de publication
Date de publication:
28 May 2020
28 May 2020
Historique:
received:
17
04
2020
revised:
19
05
2020
accepted:
23
05
2020
pubmed:
3
6
2020
medline:
3
6
2020
entrez:
3
6
2020
Statut:
aheadofprint
Résumé
The severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) causes an illness known as COVID-19, which has been declared a global pandemic with over 2 million confirmed cases and 137,000 deaths in 185 countries and regions at the time of writing (16 April 2020), over a quarter of these cases being in the United States. In the absence of a vaccine, or an approved effective therapeutic, there is an intense interest in repositioning available drugs or designing small molecule antivirals. In this context, in silico modelling has proven to be an invaluable tool. An important target is the SARS-CoV-2 main protease (M
Identifiants
pubmed: 32485652
pii: S1476-9271(20)30420-5
doi: 10.1016/j.compbiolchem.2020.107292
pmc: PMC7253975
pii:
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
107292Informations de copyright
Copyright © 2020 Elsevier Ltd. All rights reserved.
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