DOI: 10.1002/vjch.202000140 ISSN: 2572-8288

In silico studies of natural products from medicinal plants to identify potential inhibitors for SARS‐CoV‐2 3C‐like protease

Nguyen Tan Khanh, Tran Thanh Hoa
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The coronavirus outbreak of 2019 (COVID‐19) has been seen as a global health concern. The 3‐chymotrpsin‐like protease or SARS‐CoV‐2 main protease, whose ability to control the coronavirus replication, has been a promising target for developing drugs against coronavirus infection. In this study, we used the molecular docking approach to screen natural compounds from traditional medicinal plants in Vietnam to find the possible inhibitors of SARS‐CoV‐2 main protease. The docking results revealed that among 170 compounds, the top 15 compounds with the high binding affinity to 3CL protease (PDB ID: 6WNP) might act as promising anti‐SARS‐CoV‐2 molecules. Among these compounds, Gracillin and Proanthocyanidins showed the highest binding affinity with a docking score of ‐9.2 Kcal/mol. However, further experiments are required for developing possible natural therapeutic medications for combating this coronavirus.

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