Affiliation:
1. College of Chemical & Materials Engineering, Zhejiang A&F University, Lin'an, 311300, Zhejiang, China
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.
Funder
Ability Establishment of Sustainable Use for Valuable Chinese Medicine resources
National Natural Science Foundation of China
National Science & Technology Fundamental Resources Investigation Program of China
Research Foundation of Talented Scholars of Zhejiang A&F University
“Pioneer” and “Leading Goose” R&D Program of Zhejiang
Cited by
1 articles.
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