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

	Discovery of novel inhibitors against main protease (Mpro) of SARS-CoV-2 via virtual screening and biochemical evaluation
	Guo, Sheng 1,3; Xie, Hang 2; Lei, Yu 1,3; Liu, Bin 1; Zhang, Li 3; Xu, Yechun 2; Zuo, Zhili 1
刊名	BIOORGANIC CHEMISTRY
	2021-05-01
卷号	110 页码:8
关键词	SARS-CoV-2 Main protease Virtual screening Biochemical evaluation
ISSN号	0045-2068
DOI	10.1016/j.bioorg.2021.104767
通讯作者	Xu, Yechun(ycxu@simm.ac.cn) ; Zuo, Zhili(zuozhili@mail.kih.ac.cn)
英文摘要	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.
资助项目	Basic Research Plan of Yunnan Provincial Science and Technology Department[202001AS070026] ; Science and Technology Planning Project of Sichuan Province[2019YFS0095] ; State Key Laboratory of Phytochemistry and Plant Resources in West China[P2017-KF07] ; State Key Laboratory of Phytochemistry and Plant Resources in West China[P2018-KF14]
WOS研究方向	Biochemistry & Molecular Biology ; Chemistry
语种	英语
出版者	ACADEMIC PRESS INC ELSEVIER SCIENCE
WOS记录号	WOS:000647575300009
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/297316]
专题	中国科学院上海药物研究所
通讯作者	Xu, Yechun; Zuo, Zhili
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,2021,110:8.
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,110,8.
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):8.