A computational evaluation of targeted oxidation strategy (TOS) for potential inhibition of SARS-CoV-2 by disulfiram and analogues

doi:10.1016/j.bpc.2021.106610

	A computational evaluation of targeted oxidation strategy (TOS) for potential inhibition of SARS-CoV-2 by disulfiram and analogues
	Xu, Luyan1,4,5,7 ; Tong, Jiahui2,3,6,7 ; Wu, Yiran2 ; Zhao, Suwen2,3 ; Li, Bo-Lin1,4,5,7
	2021-09
发表期刊	BIOPHYSICAL CHEMISTRY (IF:3.3[JCR-2023],2.7[5-Year])
ISSN	0301-4622
EISSN	1873-4200
卷号	276
DOI	10.1016/j.bpc.2021.106610
摘要	In the new millennium, the outbreak of new coronavirus has happened three times: SARS-CoV, MERS-CoV, and SARS-CoV-2. Unfortunately, we still have no pharmaceutical weapons against the diseases caused by these viruses. The pandemic of SARS-CoV-2 reminds us the urgency to search new drugs with totally different mechanism that may target the weaknesses specific to coronaviruses. Herein, we disclose a computational evaluation of targeted oxidation strategy (TOS) for potential inhibition of SARS-CoV-2 by disulfiram, a 70-year-old antialcoholism drug, and predict a multiple-target mechanism. A preliminary list of promising TOS drug candidates targeting the two thiol proteases of SARS-CoV-2 are proposed upon virtual screening of 32,143 disulfides.
关键词	Coronavirus SARS-CoV-2 COVID-19 Target oxidation strategy Disulfide Thiol protease
收录类别	SCIE
语种	英语
WOS研究方向	Biochemistry & Molecular Biology ; Biophysics ; Chemistry
WOS类目	Biochemistry & Molecular Biology ; Biophysics ; Chemistry, Physical
WOS记录号	WOS:000661446800005
出版者	ELSEVIER
原始文献类型	Article
引用统计	正在获取...
文献类型	期刊论文
条目标识符	https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/127557
专题	iHuman研究所_PI研究组_赵素文组物质科学与技术学院_PI研究组_林柏霖组生命科学与技术学院_博士生
通讯作者	Zhao, Suwen; Li, Bo-Lin
作者单位	1.ShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R China; 2.ShanghaiTech Univ, iHuman Inst, Shanghai 201210, Peoples R China; 3.ShanghaiTech Univ, Sch Life Sci & Technol, Shanghai 201210, Peoples R China; 4.Chinese Acad Sci, Shanghai Adv Res Inst, Shanghai 201210, Peoples R China; 5.Chinese Acad Sci, Shanghai Inst Organ Chem, Shanghai 200032, Peoples R China; 6.Chinese Acad Sci, Shanghai Inst Biol Sci, CAS MPG Partner Inst Computat Biol, Key Lab Computat Biol, Shanghai 200031, Peoples R China; 7.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
第一作者单位	物质科学与技术学院
通讯作者单位	iHuman研究所; 生命科学与技术学院; 物质科学与技术学院
第一作者的第一单位	物质科学与技术学院
推荐引用方式 GB/T 7714	Xu, Luyan,Tong, Jiahui,Wu, Yiran,et al. A computational evaluation of targeted oxidation strategy (TOS) for potential inhibition of SARS-CoV-2 by disulfiram and analogues[J]. BIOPHYSICAL CHEMISTRY,2021,276.
APA	Xu, Luyan,Tong, Jiahui,Wu, Yiran,Zhao, Suwen,&Li, Bo-Lin.(2021).A computational evaluation of targeted oxidation strategy (TOS) for potential inhibition of SARS-CoV-2 by disulfiram and analogues.BIOPHYSICAL CHEMISTRY,276.
MLA	Xu, Luyan,et al."A computational evaluation of targeted oxidation strategy (TOS) for potential inhibition of SARS-CoV-2 by disulfiram and analogues".BIOPHYSICAL CHEMISTRY 276(2021).