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

doi:10.1038/s41401-021-00735-z

	Discovery of potential small molecular SARS-CoV-2 entry blockers targeting the spike protein
	Wang, Lin1,2 ; Wu, Yan 3; Yao, Sheng 4,5; Ge, Huan 6; Zhu, Ya 7; Chen, Kun 7; Chen, Wen-zhang1 ; Zhang, Yi1 ; Zhu, Wei1 ; Wang, Hong-yang2 ; Guo, Yu 8,9; 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-ke 3; Zhu, Li-li2,6 ; Ye, Yang 4,5; Shang, Wei-juan 3; Bai, Fang1,2
	2022-04
发表期刊	ACTA PHARMACOLOGICA SINICA
ISSN	1671-4083
EISSN	1745-7254
发表状态	已发表
DOI	10.1038/s41401-021-00735-z
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.
关键词	SARS-CoV-2 natural products virtual screening spike protein protein-protein interaction modulators
URL	查看原文
收录类别	SCIE
语种	英语
WOS研究方向	Chemistry ; Pharmacology & Pharmacy
WOS类目	Chemistry, Multidisciplinary ; Pharmacology & Pharmacy
WOS记录号	WOS:000681173100002
出版者	NATURE PUBLISHING GROUP
原始文献类型	Article; Early Access
引用统计
文献类型	期刊论文
条目标识符	https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/127835
专题	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_公共科研平台_高通量筛选平台免疫化学研究所_PI研究组_白芳组科道书院上道书院_行政办公室
共同第一作者	Wu, Yan; Yao, Sheng; Ge, Huan
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
第一作者单位	免疫化学研究所; 生命科学与技术学院
通讯作者单位	生命科学与技术学院; 免疫化学研究所
第一作者的第一单位	免疫化学研究所
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,2022.
APA	Wang, Lin.,Wu, Yan.,Yao, Sheng.,Ge, Huan.,Zhu, Ya.,...&Bai, Fang.(2022).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 (2022).