DOI: 10.1002/vjch.202100055 ISSN: 2572-8288

Evaluating natural product compound inhibitors of SARS‐CoV‐2 main protease and spike protein target by molecular docking approach

Bui Thanh Tung, Nguyen Hong Nhung, Ta Thi Thu Hang, Vu Khanh Linh, Le Minh Ngoc
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Spike protein plays a significant role in viral transmission, while main protease's role is in the replication of the virus. In this study, we screened in silico natural products compounds activity to inhibit two targets of spike proteins and main proteases. Our data were compared with hydroxychloroquine and X77, which have been demonstrated inhibitory activity of these targets, respectively. Our results showed that 12/59 compounds have a higher ability to inhibit main protease than X77 and 59/59 compounds have a higher ability to inhibit spike protein than hydroxychloroquine. Notably, four compounds with the most strongly inhibitory activity of main protease are amentoflavone, punigluconin, amarogentin, emblicanin A. We found seven compounds with the most powerful inhibitory ability of spike protein are amentoflavone, hesperidin, rutin, glycyrrhizin, myricitrin, puerarin, daidzein. Among these compounds, ADMET profile and Lipinski's rule of five criterion analysis suggested four compounds including amentoflavone, myricitrin, purerarin and daidzein have drug‐likeness properties. Interestingly, amentoflavone is the natural compound with the highest inhibitory ability for main protease and spike protein, which may be further explored as anti‐SARS‐CoV‐2 agents.

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