Discovery of potential small molecular SARS-CoV-2 entry blockers targeting the spike protein
Wang, Lin1,2; Wu, Yan3; Yao, Sheng4,5; Ge, Huan6; Zhu, Ya7; Chen, Kun7; Chen, Wen-zhang1; Zhang, Yi1; Zhu, Wei1; Wang, Hong-yang2; Guo, Yu8,9; Ma, Pei-xiang1; Ren, Peng-xuan1,2; Zhang, Xiang-lei1,2; Li, Hui-qiong1,2; Ali, Mohammad A.10; Xu, Wen-qing2; Jiang, Hua-liang1,7; Zhang, Lei-ke3; Zhu, Li-li2,6; Ye, Yang4,5; Shang, Wei-juan3; Bai, Fang1,2
2021
Source PublicationACTA PHARMACOLOGICA SINICA
ISSN1671-4083
EISSN1745-7254
Status已发表
DOI10.1038/s41401-021-00735-z
Abstract

An epidemic of pneumonia caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is spreading worldwide. SARS-CoV-2 relies on its spike protein to invade host cells by interacting with the human receptor protein Angiotensin-Converting Enzymes 2 (ACE2). Therefore, designing an antibody or small-molecular entry blockers is of great significance for virus prevention and treatment. This study identified five potential small molecular anti-virus blockers via targeting SARS-CoV-2 spike protein by combining in silico technologies with in vitro experimental methods. The five molecules were natural products that binding to the RBD domain of SARS-CoV-2 was qualitatively and quantitively validated by both native Mass Spectrometry (MS) and Surface Plasmon Resonance (SPR). Anti-viral activity assays showed that the optimal molecule, H69C2, had a strong binding affinity (dissociation constant K-D) of 0.0947 mu M and anti-virus IC50 of 85.75 mu M.

KeywordSARS-CoV-2 natural products virtual screening spike protein protein-protein interaction modulators
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Indexed BySCIE
Language英语
WOS Research AreaChemistry ; Pharmacology & Pharmacy
WOS SubjectChemistry, Multidisciplinary ; Pharmacology & Pharmacy
WOS IDWOS:000681173100002
PublisherNATURE PUBLISHING GROUP
Original Document TypeArticle; Early Access
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttps://kms.shanghaitech.edu.cn/handle/2MSLDSTB/127835
Collection免疫化学研究所_公共科研平台_分析化学平台
免疫化学研究所
免疫化学研究所_特聘教授组_功能筛选实验室
免疫化学研究所_公共科研平台_蛋白表达与制备平台
免疫化学研究所_特聘教授组_蒋华良组
生命科学与技术学院_硕士生
生命科学与技术学院_博士生
生命科学与技术学院_PI研究组_许文青组
免疫化学研究所_PI研究组_白芳组
Co-First AuthorWu, Yan; Yao, Sheng; Ge, Huan
Corresponding AuthorZhu, Li-li; Ye, Yang; Shang, Wei-juan; Bai, Fang
Affiliation1.ShanghaiTech Univ, Shanghai Inst Adv Immunochem Studies, Shanghai 201210, Peoples R China;
2.ShanghaiTech Univ, Sch Life Sci & Technol, Shanghai 201210, Peoples R China;
3.Chinese Acad Sci, Wuhan Inst Virol, Ctr Biosafety Mega Sci, State Key Lab Virol, Wuhan 430064, Peoples R China;
4.Chinese Acad Sci, Shanghai Inst Mat Med, Dept Nat Prod Chem, Shanghai 201203, Peoples R China;
5.Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai 201203, Peoples R China;
6.East China Univ Sci & Technol, Shanghai Key Lab New Drug Design, Sch Pharm, State Key Lab Bioreactor Engn, Shanghai 200237, Peoples R China;
7.Chinese Acad Sci, Shanghai Inst Mat Med, CAS Key Lab Receptor Res, Shanghai 201203, Peoples R China;
8.Nankai Univ, Coll Pharm, Tianjin 300071, Peoples R China;
9.Nankai Univ, State Key Lab Med Chem Biol, Tianjin 300071, Peoples R China;
10.King Saud Univ, Dept Bot & Microbiol, Coll Sci, Riyadh, Saudi Arabia
First Author AffilicationShanghai Institute for Advanced Immunochemical Studies;  School of Life Science and Technology
Corresponding Author AffilicationSchool of Life Science and Technology;  Shanghai Institute for Advanced Immunochemical Studies
First Signature AffilicationShanghai Institute for Advanced Immunochemical Studies
Recommended Citation
GB/T 7714
Wang, Lin,Wu, Yan,Yao, Sheng,et al. Discovery of potential small molecular SARS-CoV-2 entry blockers targeting the spike protein[J]. ACTA PHARMACOLOGICA SINICA,2021.
APA Wang, Lin.,Wu, Yan.,Yao, Sheng.,Ge, Huan.,Zhu, Ya.,...&Bai, Fang.(2021).Discovery of potential small molecular SARS-CoV-2 entry blockers targeting the spike protein.ACTA PHARMACOLOGICA SINICA.
MLA Wang, Lin,et al."Discovery of potential small molecular SARS-CoV-2 entry blockers targeting the spike protein".ACTA PHARMACOLOGICA SINICA (2021).
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