In silico identification of natural compounds against SARS-CoV-2 main protease from Chinese herbal medicines.

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.

Con

SUBMITTER: Kuang Y 

PROVIDER: S-EPMC10357396 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature