Author: Zheng, Lei; Chen, Yanmei; Bao, Jingxiao; He, Liping; Dong, Suzhen; Qi, Yifei; Zhang, John Z. H.
Title: Discovery of novel inhibitors of SARS-CoV-2 main protease Cord-id: db6qryoj Document date: 2021_9_2
ID: db6qryoj
Snippet: Corona Virus Disease 2019 (COVID-19), referred to as ‘New Coronary Pneumonia’, is a type of acute infectious disease caused by the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) infection. M(pro) is one of the main targets for treating COVID-19. The current research on M(pro) mainly focuses on the repurposing of old drugs, and there are only a few novel ligands that inhibit M(pro). In this research, we used computational free energy calculation to screen a compound library agai
Document: Corona Virus Disease 2019 (COVID-19), referred to as ‘New Coronary Pneumonia’, is a type of acute infectious disease caused by the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) infection. M(pro) is one of the main targets for treating COVID-19. The current research on M(pro) mainly focuses on the repurposing of old drugs, and there are only a few novel ligands that inhibit M(pro). In this research, we used computational free energy calculation to screen a compound library against M(pro), and discovered four novel compounds with the two best compounds (AG-690/13507628 and AG-690/13507724) having experimental measured IC(50) of just under 3 μM and low cell toxicity. Detailed decomposition of the interactions between the inhibitors and M(pro) reveals key interacting residues and interactions that determine the activity. The results from this study should provide a basis for further development of anti-SARS-CoV-2 drugs. Communicated by Ramaswamy H. Sarma
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