Discovery of novel inhibitors against main protease (Mpro) of SARS-CoV-2 via virtual screening and biochemical evaluation

doi:10.1016/j.bioorg.2021.104767

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	Discovery of novel inhibitors against main protease (Mpro) of SARS-CoV-2 via virtual screening and biochemical evaluation
	Guo,Sheng ; Xie,Hang ; Lei,Yu ; Liu,Bin ; Zhang,Li ; Xu,Yechun ; Zuo,Zhili
	2021
发表期刊	BIOORGANIC CHEMISTRY
ISSN	0045-2068
卷号	110 页码:104767
摘要	SARS-CoV-2 is the pathogen that caused the global COVID-19 outbreak in 2020. Promising progress has been made in developing vaccines and antiviral drugs. Antivirals medicines are necessary complements of vaccines for post-infection treatment. The main protease (Mpro) is an extremely important protease in the reproduction process of coronaviruses which cleaves pp1ab over more than 11 cleavage sites. In this work, two active main protease inhibitors were found via docking-based virtual screening and bioassay. The IC50 of compound VS10 was 0.20 mu M, and the IC50 of compound VS12 was 1.89 mu M. The finding in this work can be helpful to understand the interactions of main protease and inhibitors. The active candidates could be potential lead compounds for future drug design.
关键词	SARS-CoV-2 Main protease Virtual screening Biochemical evaluation
DOI	10.1016/j.bioorg.2021.104767
WOS记录号	WOS:000647575300009
引用统计
文献类型	期刊论文
条目标识符	http://ir.kib.ac.cn/handle/151853/72997
专题	中国科学院昆明植物研究所
作者单位	1.Chinese Acad Sci, Kunming Inst Bot, State Key Lab Phytochem & Plant Resources West Ch, Kunming 650201, Yunnan, Peoples R China 2.Chinese Acad Sci, Shanghai Inst Mat Med, CAS Key Lab Receptor Res, Shanghai 201203, Peoples R China 3.Sichuan Univ Sci & Engn, Sch Chem Engn, 180 Xueyuan St,Huixing Rd, Zigong 643000, Sichuan, Peoples R China
推荐引用方式 GB/T 7714	Guo,Sheng,Xie,Hang,Lei,Yu,et al. Discovery of novel inhibitors against main protease (Mpro) of SARS-CoV-2 via virtual screening and biochemical evaluation[J]. BIOORGANIC CHEMISTRY,2021,110:104767.
APA	Guo,Sheng.,Xie,Hang.,Lei,Yu.,Liu,Bin.,Zhang,Li.,...&Zuo,Zhili.(2021).Discovery of novel inhibitors against main protease (Mpro) of SARS-CoV-2 via virtual screening and biochemical evaluation.BIOORGANIC CHEMISTRY,110,104767.
MLA	Guo,Sheng,et al."Discovery of novel inhibitors against main protease (Mpro) of SARS-CoV-2 via virtual screening and biochemical evaluation".BIOORGANIC CHEMISTRY 110(2021):104767.

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