Computational identification of Moracin G and Isolonchocarpin as potent MELK inhibitors for anticancer drug discovery.

ABSTRACT: Maternal embryonic leucine zipper kinase (MELK) is a promising therapeutic target in cancer due to its overexpression in aggressive tumors and role in cell survival, proliferation, and therapy resistance. No MELK inhibitors are currently FDA-approved, so identifying potential leads is necessary for therapeutic development. In this study, we employed a computational pipeline to identify natural compounds from the IMPPAT 2.0 database as potential MELK inhibitors. Virtual high-throughput screening of 11,406 phytochemicals against the MELK kinase domain (PDB ID: 5K00) identified 15 top hits with binding affinities ranging from - 10.9 to - 9.9 kcal/mol. Subsequent ADMET evaluation prioritized two compounds, Moracin G and Isolonchocarpin, which demonstrated favorable pharmacokinetic profiles and

SUBMITTER: Prasad P 

PROVIDER: S-EPMC12769531 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature