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

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. (c) 2020 Elsevier Inc. All rights reserved.

Automated summary

The study identified potential inhibitors of the SARS-CoV-2 papain-like protease using an in silico molecular docking approach, with Neobavaisoflavone showing the highest binding energy. These compounds may be promising candidates for therapeutic intervention against COVID-19 by targeting crucial catalytic residues of the protease.