Molecular docking of potential SARS-CoV-2 papain-like protease inhibitors.
Biochem Biophys Res Commun
; 538: 72-79, 2021 01 29.
Article
in English
| MEDLINE | ID: covidwho-1139451
ABSTRACT
SARS-CoV-2 papain-like protease is considered as an important potential target for anti-SARS-CoV-2 drug discovery due to its crucial roles in viral spread and innate immunity. Here, we have utilized an in silico molecular docking approach to identify the possible inhibitors of the SARS-CoV-2 papain-like protease, by screening 21 antiviral, antifungal and anticancer compounds. Among them, Neobavaisoflavone has the highest binding energy for SARS-CoV-2 papain-like protease. These molecules could bind near the SARS-CoV-2 papain-like protease crucial catalytic triad, ubiquitination and ISGylation residues Trp106, Asn109, Cys111, Met208, Lys232, Pro247, Tyr268, Gln269, His272, Asp286 and Thr301. Because blocking the papain-like protease is an important strategy in fighting against viruses, these compounds might be promising candidates for therapeutic intervention against COVID-19.
Keywords
Full text:
Available
Collection:
International databases
Database:
MEDLINE
Main subject:
Cysteine Proteinase Inhibitors
/
Drug Discovery
/
Coronavirus Protease Inhibitors
/
Coronavirus Papain-Like Proteases
/
SARS-CoV-2
/
Isoflavones
Limits:
Humans
Language:
English
Journal:
Biochem Biophys Res Commun
Year:
2021
Document Type:
Article
Affiliation country:
J.bbrc.2020.11.083
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