Multi-stage virtual screening of natural products against p38α mitogen-activated protein kinase: predictive modeling by machine learning, docking study and molecular dynamics simulation.

ABSTRACT: p38α is a mitogen-activated protein kinase (MAPK), and the signaling pathways involved are closely related to the inflammation, apoptosis and differentiation of cells, which also makes it an attractive target for drug discovery. With the high efficiency and low cost, virtual screening technology is becoming an indispensable part of drug development. In this study, a novel multi-stage virtual screening method based on machine learning, molecular docking and molecular dynamics simulation was developed to identify p38α MAPK inhibitors from natural products in ZINC database, which improves the prediction accuracy by considering and utilizing both ligand and receptor information compared to any individual approach. Ultimately, we screened out two candidate inhibitors with acceptable ADMET prope

SUBMITTER: Yang R 

PROVIDER: S-EPMC9465123 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature