Action mechanism of Qianlie Xiaozheng decoction against prostate cancer: network pharmacology, molecular docking, and molecular dynamics simulations

Prostate cancer (PCa) is a leading male malignancy. This study explores the anti-PCa mechanism of Qianlie Xiaozheng decoction (QLXZD) using network pharmacology. From 34 ingredients and 23 potential therapeutic targets, 3 hub ingredients (baicalein, kaempferol, quercetin) and 4 hub targets (CCNB1, CDK1, EGFR, TOP2A) were prioritized. Enrichment analysis of the 23 targets linked them to cell cycle and kinase signaling. Molecular docking confirmed strong binding of the hub ingredients to the hub targets, comparable to known inhibitors. Molecular dynamics simulations supported baicalein-TOP2A complex stability. These findings reveal QLXZD exerts anti-PCa effects via a multi-component, multi-target mechanism, supporting its clinical application.