Identification of non-covalent 3C-like protease inhibitors against severe acute respiratory syndrome coronavirus-2 via virtual screening of a Korean compound library
Copyright policy )Identification of non-covalent 3C-like protease inhibitors against severe acute respiratory syndrome coronavirus-2 via virtual screening of a Korean compound library
The outbreak of coronavirus (CoV) disease 2019 (COVID-19) caused by the severe acute respiratory syndrome CoV-2 (SARS-CoV-2) has turned into a pandemic. The enzyme 3C-like protease (3CLpro) is essential for the maturation of viral polyproteins in SARS-CoV-2 and is therefore regarded as a key drug target for treating the disease. To identify 3CLpro inhibitors that can suppress SARS-CoV-2 replication, we performed a virtual screening of 500,282 compounds in a Korean compound bank. We then subjected the top computational hits to inhibitory assays against 3CLpro in vitro, leading to the identification of a class of non-covalent inhibitors. Among these inhibitors, compound 7 showed an EC50 of 39.89 μM against SARS-CoV-2 and CC50 of 453.5 μM. This study provides candidates for the optimization of potent 3CLpro inhibitors showing antiviral effects against SARS-CoV-2.
- National Taiwan University of Arts Taiwan
- Academia Sinica Taiwan
- Korea University of Science and Technology Korea (Republic of)
- National Chung Hsing University Taiwan
- Korea Research Institute of Chemical Technology Korea (Republic of)
SARS-CoV-2, Drug Evaluation, Preclinical, Microbial Sensitivity Tests, Antiviral Agents, Article, Molecular Docking Simulation, Small Molecule Libraries, Chlorocebus aethiops, Republic of Korea, Animals, Protease Inhibitors, Vero Cells, Coronavirus 3C Proteases, Protein Binding
SARS-CoV-2, Drug Evaluation, Preclinical, Microbial Sensitivity Tests, Antiviral Agents, Article, Molecular Docking Simulation, Small Molecule Libraries, Chlorocebus aethiops, Republic of Korea, Animals, Protease Inhibitors, Vero Cells, Coronavirus 3C Proteases, Protein Binding
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