Systematic analysis of doxorubicin-induced myocardial injury mechanisms using network toxicology and molecular docking strategy.

ABSTRACT: To systematically investigate the molecular mechanisms of doxorubicin (DOX)-induced myocardial injury through network toxicology, molecular docking, and molecular dynamics simulations, aiming to identify critical molecular targets for reducing DOX's cardiotoxicity. Multiple databases were systematically mined to identify DOX-related targets. A protein-protein interaction network was constructed using STRING database and analyzed via Cytoscape. Gene Ontology and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses were performed using WebGestalt. Molecular docking simulations evaluated binding interactions between DOX and identified hub proteins, followed by 100 ns molecular dynamics simulations to assess complex stability. Results: Network analysis identified 5 critic

SUBMITTER: Jiang F 

PROVIDER: S-EPMC12338302 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature