Structure-Based Virtual Screening and Identification of Potential Inhibitors of SARS-CoV-2 S-RBD and ACE2 Interaction

doi:10.3389/fchem.2021.740702

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	Structure-Based Virtual Screening and Identification of Potential Inhibitors of SARS-CoV-2 S-RBD and ACE2 Interaction
	Xiong, Jiacheng 1,2; Xiang, Yusen 3; Huang, Ziming 1,2; Liu, Xiaohong1,2,4 ; Wang, Mengge 3; Ge, Guangbo 3; Chen, Hongzhuan 3; Xu, Jianrong 5,6; Zheng, Mingyue 1,2; Chen, Lili 3
	2021-09-27
发表期刊	FRONTIERS IN CHEMISTRY (IF:3.8[JCR-2023],4.8[5-Year])
ISSN	2296-2646
卷号	9
DOI	10.3389/fchem.2021.740702
摘要	The emergence and rapid spread of SARS-CoV-2 have caused a worldwide public health crisis. Designing small molecule inhibitors targeting SARS-CoV-2 S-RBD/ACE2 interaction is considered as a potential strategy for the prevention and treatment of SARS-CoV-2. But to date, only a few compounds have been reported as SARS-CoV-2 S-RBD/ACE2 interaction inhibitors. In this study, we described the virtual screening and experimental validation of two novel inhibitors (DC-RA016 and DC-RA052) against SARS-CoV-2 S-RBD/ACE2 interaction. The NanoBiT assays and surface plasmon resonance (SPR) assays demonstrated their capabilities of blocking SARS-CoV-2 S-RBD/ACE2 interaction and directly binding to both S-RBD and ACE2. Moreover, the pseudovirus assay revealed that these two compounds possessed significant antiviral activity (about 50% inhibition rate at maximum non-cytotoxic concentration). These results indicate that the compounds DC-RA016 and DC-RA052 are promising inhibitors against SARS-CoV-2 S-RBD/ACE2 interaction and deserve to be further developed.
关键词	SARS-CoV-2 angiotensin-converting enzyme 2 (ACE2) spike protein receptor-binding domain (S-RBD) structure-based virtual screening protein-protein interaction (PPI) inhibitors
URL	查看原文
收录类别	SCIE
语种	英语
WOS研究方向	Chemistry
WOS类目	Chemistry, Multidisciplinary
WOS记录号	WOS:000705528500001
出版者	FRONTIERS MEDIA SA
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/128425
专题	免疫化学研究所生命科学与技术学院_博士生
通讯作者	Xu, Jianrong; Zheng, Mingyue; Chen, Lili
作者单位	1.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, State Key Lab Drug Res, Shanghai, Peoples R China; 2.Univ Chinese Acad Sci, Coll Pharm, Beijing, Peoples R China; 3.Shanghai Univ Tradit Chinese Med, Inst Interdisciplinary Integrat Med Res, Shanghai, Peoples R China; 4.ShanghaiTech Univ, Sch Life Sci & Technol, Shanghai Inst Adv Immunochem Studies, Shanghai, Peoples R China; 5.Shanghai Univ Tradit Chinese Med, Acad Integrat Med, Shanghai, Peoples R China; 6.Shanghai Jiao Tong Univ, Sch Med, Dept Pharmacol & Chem Biol, Shanghai, Peoples R China
推荐引用方式 GB/T 7714	Xiong, Jiacheng,Xiang, Yusen,Huang, Ziming,et al. Structure-Based Virtual Screening and Identification of Potential Inhibitors of SARS-CoV-2 S-RBD and ACE2 Interaction[J]. FRONTIERS IN CHEMISTRY,2021,9.
APA	Xiong, Jiacheng.,Xiang, Yusen.,Huang, Ziming.,Liu, Xiaohong.,Wang, Mengge.,...&Chen, Lili.(2021).Structure-Based Virtual Screening and Identification of Potential Inhibitors of SARS-CoV-2 S-RBD and ACE2 Interaction.FRONTIERS IN CHEMISTRY,9.
MLA	Xiong, Jiacheng,et al."Structure-Based Virtual Screening and Identification of Potential Inhibitors of SARS-CoV-2 S-RBD and ACE2 Interaction".FRONTIERS IN CHEMISTRY 9(2021).