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- W4380682974 abstract "Aim: To determine natural compounds with inhibitory effects toward SARS-CoV-2 Mpro from Chinese herbal medicines. Materials & methods: ∼1200 natural compounds from 19 Chinese herbal medicines were collected. Computational methods including molecular docking, drug-likeness assessment, molecular dynamics simulation and molecular mechanics Poisson-Boltzmann surface area analysis were combined to obtain potent inhibitors against SARS-CoV-2 Mpro. Results: Top 20 compounds mainly originated from Ranunculus ternatus and Picrasma quassioides exhibited low binding free energies which below -9.0 kcal/mol. Compounds Japonicone G and Picrasidine T were obtained with favorable drug-likeness. Moreover, the complex of Japonicone G and Mpro had prominent stability. Conclusion: Natural compound Japonicone G is highly promising as a potent inhibitor against SARS-CoV-2 for further study." @default.
- W4380682974 created "2023-06-15" @default.
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- W4380682974 date "2023-06-13" @default.
- W4380682974 modified "2023-09-30" @default.
- W4380682974 title "<i>In silico</i> identification of natural compounds against SARS-CoV-2 main protease from Chinese herbal medicines" @default.
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- W4380682974 doi "https://doi.org/10.2144/fsoa-2023-0055" @default.
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