Wang L, Wu Y, Yao S, Ge H, Zhu Y, Chen K, Chen WZ, Zhang Y, Zhu W, Wang HY, Guo Y, Ma PX, Ren PX, Zhang XL, Li HQ, Ali MA, Xu WQ, Jiang HL, Zhang LK, Zhu LL, Ye Y, Shang WJ, Bai F

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 ...

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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.

Date: Apr. 01, 2022

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