Integrative network pharmacology and experimental validation reveal emodin derivatives as potential therapeutics for hepatocellular carcinoma.

ABSTRACT:

Background

Hepatocellular carcinoma (HCC) is a major global health concern due to its high prevalence and mortality rate. Although emodin, a natural anthraquinone derivative, has demonstrated in vitro anticancer activity against HCC cells, its specific molecular targets in HCC remain unclear.

Method

This study used an integrated approach combining in silico network pharmacology, molecular docking, molecular dynamics simulations (MDS), and in vitro cytotoxicity assays to evaluate three emodin derivatives: emodin, 3-acetyl emodin (ACE), and 1,3,8-triacetyl emodin (TAEM). Target predictions were performed using the SwissTargetPrediction database, and HCC-related genes were retrieved from cBioPortal. Functional annotations (Gene Ontology and Reactome) identified EGFR and KIT as

SUBMITTER: Adikusuma W 

PROVIDER: S-EPMC13313454 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature