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Discovery of potential small molecular SARS-CoV-2 entry blockers targeting the spike protein

文献类型：期刊论文

作者Wang, Lin1,2; Wu, Yan3; Yao, Sheng4,5; Ge, Huan6; Zhu, Ya7; Chen, Kun7; Chen, Wen-zhang1; Zhang, Yi1; Zhu, Wei1; Wang, Hong-yang2
刊名ACTA PHARMACOLOGICA SINICA
出版日期2021-08-04
页码9
ISSN号1671-4083
关键词SARS-CoV-2 natural products virtual screening spike protein protein-protein interaction modulators
DOI10.1038/s41401-021-00735-z
通讯作者Zhang, Lei-ke(zhangleike@wh.iov.cn) ; Zhu, Li-li(zhulfl@ecust.edu.cn) ; Ye, Yang(yye@mail.shcnc.ac.cn) ; Shang, Wei-juan(Shangweijuan@wh.iov.cn) ; Bai, Fang(baifang@shanghaitech.edu.cn)
英文摘要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.
WOS关键词INHIBITORS ; CORONAVIRUS ; DOCKING ; BINDING ; ACE2
资助项目Science and Technology Commission of Shanghai Municipality[20431900102] ; Science and Technology Commission of Shanghai Municipality[20431900100] ; Science and Technology Commission of Shanghai Municipality[20430780300] ; Science and Technology Commission of Shanghai Municipality[21920102003] ; Science and Technology Commission of Shanghai Municipality[2043190012] ; National Science and Technology Major Project Key New Drug Creation and Manufacturing Program, China[2018ZX09711002] ; National Natural Science Foundation of China[21920102003] ; Shanghai Science and Technology Development Funds[20QA1406400] ; Youth Innovation Promotion Association CAS[2018367] ; ShanghaiTech University
WOS研究方向Chemistry ; Pharmacology & Pharmacy
语种英语
出版者NATURE PUBLISHING GROUP
WOS记录号WOS:000681173100002
源URL[http://119.78.100.183/handle/2S10ELR8/298171]  
专题新药研究国家重点实验室
通讯作者Zhang, Lei-ke; Zhu, Li-li; Ye, Yang; Shang, Wei-juan; Bai, Fang
作者单位1.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
推荐引用方式
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,2021:9.
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,9.
MLA Wang, Lin,et al."Discovery of potential small molecular SARS-CoV-2 entry blockers targeting the spike protein".ACTA PHARMACOLOGICA SINICA (2021):9.

入库方式： OAI收割

来源：上海药物研究所

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