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Discovery of potential small molecular SARS-CoV-2 entry blockers targeting the spike protein.
Wang, Lin; Wu, Yan; Yao, Sheng; Ge, Huan; Zhu, Ya; Chen, Kun; Chen, Wen-Zhang; Zhang, Yi; Zhu, Wei; Wang, Hong-Yang; Guo, Yu; Ma, Pei-Xiang; Ren, Peng-Xuan; Zhang, Xiang-Lei; Li, Hui-Qiong; Ali, Mohammad A; Xu, Wen-Qing; Jiang, Hua-Liang; Zhang, Lei-Ke; Zhu, Li-Li; Ye, Yang; Shang, Wei-Juan; Bai, Fang.
Affiliation
  • Wang L; Shanghai Institute for Advanced Immunochemical Studies, ShanghaiTech University, Shanghai, 201210, China.
  • Wu Y; School of Life Science and Technology, ShanghaiTech University, Shanghai, 201210, China.
  • Yao S; State Key Laboratory of Virology, Wuhan Institute of Virology, Center for Biosafety Mega-Science, Chinese Academy of Sciences, Wuhan, 430064, China.
  • Ge H; Department of Natural Products Chemistry, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, 201203, China.
  • Zhu Y; State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, 201203, China.
  • Chen K; State Key Laboratory of Bioreactor Engineering, Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology, Shanghai, 200237, China.
  • Chen WZ; CAS Key Laboratory of Receptor Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, 201203, China.
  • Zhang Y; CAS Key Laboratory of Receptor Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, 201203, China.
  • Zhu W; Shanghai Institute for Advanced Immunochemical Studies, ShanghaiTech University, Shanghai, 201210, China.
  • Wang HY; Shanghai Institute for Advanced Immunochemical Studies, ShanghaiTech University, Shanghai, 201210, China.
  • Guo Y; Shanghai Institute for Advanced Immunochemical Studies, ShanghaiTech University, Shanghai, 201210, China.
  • Ma PX; School of Life Science and Technology, ShanghaiTech University, Shanghai, 201210, China.
  • Ren PX; College of Pharmacy and State Key Laboratory of Medicinal Chemical Biology, Nankai University, Tianjin, 300071, China.
  • Zhang XL; Shanghai Institute for Advanced Immunochemical Studies, ShanghaiTech University, Shanghai, 201210, China.
  • Li HQ; Shanghai Institute for Advanced Immunochemical Studies, ShanghaiTech University, Shanghai, 201210, China.
  • Ali MA; School of Life Science and Technology, ShanghaiTech University, Shanghai, 201210, China.
  • Xu WQ; Shanghai Institute for Advanced Immunochemical Studies, ShanghaiTech University, Shanghai, 201210, China.
  • Jiang HL; School of Life Science and Technology, ShanghaiTech University, Shanghai, 201210, China.
  • Zhang LK; Shanghai Institute for Advanced Immunochemical Studies, ShanghaiTech University, Shanghai, 201210, China.
  • Zhu LL; School of Life Science and Technology, ShanghaiTech University, Shanghai, 201210, China.
  • Ye Y; Department of Botany and Microbiology, College of Science, King Saud University, Riyadh, Saudi Arabia.
  • Shang WJ; School of Life Science and Technology, ShanghaiTech University, Shanghai, 201210, China.
  • Bai F; Shanghai Institute for Advanced Immunochemical Studies, ShanghaiTech University, Shanghai, 201210, China.
Acta Pharmacol Sin ; 43(4): 788-796, 2022 Apr.
Article in En | MEDLINE | ID: mdl-34349236
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 KD) of 0.0947 µM and anti-virus IC50 of 85.75 µM.
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Spike Glycoprotein, Coronavirus / COVID-19 Drug Treatment Limits: Humans Language: En Journal: Acta Pharmacol Sin Year: 2022 Document type: Article
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Spike Glycoprotein, Coronavirus / COVID-19 Drug Treatment Limits: Humans Language: En Journal: Acta Pharmacol Sin Year: 2022 Document type: Article