Elucidating Pingxiao Capsules Anti-Breast Cancer Mechanism via Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulations

Breast cancer is a prevalent malignancy threatening women's health globally. Pingxiao Capsules, a traditional Chinese medicine, exhibit promising efficacy in adjuvant breast cancer treatment, yet their molecular mechanisms remain unclear. Through network pharmacology, WGCNA and machine learning, drug targets related to the treatment of breast cancer with Pingxiao Capsules were screened, and the related functional effects of drug targets were explored through PPI, GO, KEGG enrichment analysis and GSEA. Molecular docking and dynamics simulations were conducted for verification. We identified 2,281 breast cancer-related genes and 256 potential targets of Pingxiao Capsules, with 53 overlapping targets. Functional enrichment revealed involvement in cell cycle, p53 signaling, tyrosine metabolism, and calcium signaling pathways. Machine learning pinpointed MAOA and ADH1C as core targets, validated by molecular docking with Stigmasterol, a key compound in Pingxiao Capsules. Subsequent molecular dynamics simulations confirmed stable binding conformations with low free energies, supporting these protein-ligand interactions as therapeutically relevant. GSEA highlighted pathway dynamics during breast cancer progression. Pingxiao Capsules may exert anti-tumor effects by modulating MAOA, ADH1C, and associated pathways (e.g., cell cycle, p53), offering novel insights into their molecular mechanisms.