Molecular docking of potential SARS-CoV-2 papain-like protease inhibitors

https://doi.org/10.1016/j.bbrc.2020.11.083Get rights and content

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

SARS-CoV-2
COVID-19
Papain-like protease
Molecular docking

Abbreviations

COVID-19
Corona Virus Disease 2019
SARS-CoV-2
severe acute respiratory syndrome coronavirus 2
PLpro
papain-like protease
nsP3
non-structural protein 3
UBL
ubiquitin-like
DS
Discovery Studio
-Se-S-
selenylsulfide

Cited by (0)

View Abstract