De novo Design of SARS-CoV-2 Main Protease Inhibitors

被引：8

作者：

Fischer, Christian ^{[1
]}

Veprek, Nynke A. ^{[1
,2
]}

Peitsinis, Zisis ^{[1
]}

Ruhmann, Klaus-Peter ^{[1
]}

Yang, Chao ^{[1
]}

Spradlin, Jessica N. ^{[3
]}

Dovala, Dustin ^{[4
]}

Nomura, Daniel K. ^{[3
]}

Zhang, Yingkai ^{[1
]}

Trauner, Dirk ^{[1
]}

机构：

[1] NYU, Dept Chem, 100 Washington Sq East, New York, NY 10003 USA

[2] Ludwig Maximilians Univ Munchen, Dept Chem, Butenandtstr 5-13, D-81377 Munich, Germany

[3] Univ Calif Berkeley, Innovat Genom Inst, Berkeley, CA 94720 USA

[4] Novartis Inst BioMed Res, Emeryville, CA 94608 USA

来源：

SYNLETT | 2022年 / 33卷 / 05期

基金：

美国国家卫生研究院; 瑞士国家科学基金会;

关键词：

viral main protease; small-molecule inhibitor; SARS-CoV-2; coronavirus; molecular modeling;

D O I：

10.1055/a-1582-0243

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

The COVID-19 pandemic prompted many scientists to investigate remedies against SARS-CoV-2 and related viruses that are likely to appear in the future. As the main protease of the virus, M-Pro , is highly conserved among coronaviruses, it has emerged as a prime target for developing inhibitors. Using a combination of virtual screening and molecular modeling, we identified small molecules that were easily accessible and could be quickly diversified. Biochemical assays confirmed a class of pyridones as low micromolar noncovalent inhibitors of the viral main protease.

引用

页码：458 / 463

页数：6

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