Integrated network toxicology and molecular simulations uncover the molecular mechanism and core targets of DNBaP-induced lung cancer.

ABSTRACT: This study aims to comprehensively apply network toxicology and molecular dynamics simulation techniques to investigate the molecular mechanisms of DNBaP-induced lung cancer. We first predicted the toxicological characteristics of DNBaP related to carcinogenicity. Subsequently, by integrating multiple databases, 71 potential cross-targets of DNBaP-induced lung cancer were screened. GO analysis and KEGG pathway enrichment analysis of these targets verified their functions in biological processes and signaling pathways, further confirming their association with lung cancer. Using these potential cross-targets, a STRING interaction network was constructed, and five core genes were identified through Cytoscape software. Molecular docking was performed to predict the binding affinity between DN

SUBMITTER: He P 

PROVIDER: S-EPMC12753595 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature