@article{APS10520,
author = {Lin Wang and Yan Wu and Sheng Yao and Huan Ge and Ya Zhu and Kun Chen and Wen-zhang Chen and Yi Zhang and Wei Zhu and Hong-yang Wang and Yu Guo and Pei-xiang Ma and Peng-xuan Ren and Xiang-lei Zhang and Hui-qiong Li and Mohammad A. Ali and Wen-qing Xu and Hua-liang Jiang and Lei-ke Zhang and Li-li Zhu and Yang Ye and Wei-juan Shang and Fang Bai},
title = {Discovery of potential small molecular SARS-CoV-2 entry blockers targeting the spike protein},
journal = {Acta Pharmacologica Sinica},
volume = {43},
number = {4},
year = {2022},
keywords = {},
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.},
issn = {1745-7254}, url = {http://www.chinaphar.com/article/view/10520}
}