Mechanistic Study on the Effects of Defoliants on Cancer

This study examines the potential carcinogenic mechanisms of three commonly used defoliant components (TDZ, ETH, and DCMU) in breast and prostate cancer. We applied an integrated computational approach including network toxicology, PPI construction, GO/KEGG enrichment, molecular docking, and molecular dynamics simulations. Core targets were identified using Cytoscape plug-ins (MCODE, MCC), while gene expression validation was performed through publicly available TCGA datasets. Protein structures were obtained from the PDB, and docking was conducted with AutoDock Vina, followed by MD and MMPBSA energy calculations in AMBER. All databases accessed are open-source and anonymized; therefore, no human subjects were directly involved and no additional ethical approval was required. These methods and data sources enable independent replication of the analytical workflow.