In silico identification of natural compounds against SARS-CoV-2 main protease from Chinese herbal medicines.
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ABSTRACT: Aims
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.
SUBMITTER: Kuang Y
PROVIDER: S-EPMC10357396 | biostudies-literature | 2023 Aug
REPOSITORIES: biostudies-literature
Publications
<i>In silico</i> identification of natural compounds against SARS-CoV-2 main protease from Chinese herbal medicines.
Kuang Yi Y Shen Wenjing W Ma Xiaodong X Wang Ziwei Z Xu Rui R Rao Qingqing Q Yang Shengxiang S
Future science OA 20230614 7
<h4>Aims</h4>To determine natural compounds with inhibitory effects toward SARS-CoV-2 Mpro from Chinese herbal medicines.<h4>Materials & methods</h4>∼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.<h4>Results</h4>Top 20 compounds mainly o ...[more]
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