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

被引：37
|
作者：
Li, Daoqun [1 ,2 ,3 ]
Luan, Junwen [1 ,2 ,3 ]
Zhang, Leiliang [1 ,2 ,3 ]
机构：
[1] Shandong First Med Univ, Dept Lab Med, Affiliated Hosp 1, Jinan, Peoples R China
[2] Shandong First Med Univ & Shandong Acad Med Sci, Inst Basic Med, Jinan, Peoples R China
[3] Shandong First Med Univ & Shandong Acad Med Sci, Sci & Technol Innovat Ctr, Jinan, Peoples R China
来源：
BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS | 2021年 / 538卷
基金：
中国国家自然科学基金;
关键词：
SARS-CoV-2; COVID-19; Papain-like protease; Molecular docking; HIV-1;
D O I：
10.1016/j.bbrc.2020.11.083
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
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.
引用
收藏
页码：72 / 79
页数：8
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