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

Key Points

• The study aims to investigate the anti-prostate cancer mechanism of Qianlie Xiaozheng decoction using network pharmacology techniques.
• Conducted network pharmacology analysis of 34 ingredients and 23 potential therapeutic targets.
• Identified 3 hub ingredients (baicalein, kaempferol, quercetin) and 4 hub targets (CCNB1, CDK1, EGFR, TOP2A).
• Performed enrichment analysis to link targets to cell cycle and kinase signaling pathways.
• Utilized molecular docking to analyze binding affinities of hub ingredients to hub targets.
• Executed molecular dynamics simulations to assess complex stability.
• Identified strong binding of hub ingredients to hub targets, comparable to established inhibitors.
• Confirmed the stability of the baicalein-TOP2A complex through molecular dynamics simulations.
• Established a connection between identified targets and critical cancer-related pathways like the cell cycle and kinase signaling.