Integrated In Silico and Experimental Validation of Antrocin as a Plant-Derived Multi-Target Therapeutic for BRAF/MEK/PI3K-Driven Colorectal Cancer.

ABSTRACT: Colorectal cancer (CRC) remains a leading cause of cancer-related death worldwide, with resistance to targeted therapies presenting a significant clinical challenge. This study combines computational and experimental methods to identify and validate Antrocin, a natural sesquiterpene lactone, as a potential multi-target inhibitor of the BRAF/MEK/PI3K oncogenic pathway in CRC. Differential gene expression and mutational analyses were performed using public datasets (TCGA, TNMplot, GEPIA2, GSCA, PANDA, and cBioPortal) to assess the prevalence and clinical significance of BRAF, MEK, and PI3K alterations in CRC. In silico molecular docking, using AutoDock Vina, predicted strong binding affinities of Antrocin to BRAF (ΔG = -8.5 kcal/mol), MEK (ΔG = -7.3 kcal/mol), and PI3K (ΔG = -6.9 kcal/mol),

SUBMITTER: Chen JS 

PROVIDER: S-EPMC12469948 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature