Targeting epigenetic regulators: In-silico discovery of natural inhibitors against histone demethylase KDM4C.

ABSTRACT: Cancer is a multifaceted disease driven by genetic mutations and epigenetic dysregulation. Among epigenetic modifiers, histone demethylases like KDM4C (lysine demethylase 4C) play a pivotal role in tumor progression by removing repressive methylation mark at Histone H3K9/H3K36 and altering chromatin structure and gene expression. Overexpression of KDM4C has been implicated in various malignancies, including breast, prostate, colorectal, and hepatocellular carcinomas, hence it is promising drug target. This study employs a structure-based drug discovery strategy to identify natural polyphenolic inhibitors of KDM4C. High-throughput virtual screening, followed by molecular docking, molecular dynamics (MD) simulations, and MM-GBSA free energy calculations, used to assess binding potential. Pec

SUBMITTER: Kumar M 

PROVIDER: S-EPMC12782423 | biostudies-literature | 2026

REPOSITORIES: biostudies-literature