Exploring the mechanisms of Cangfu Daotan decoction in homotherapy for heteropathy of polycystic ovary syndrome, insulin resistance, infertility, and obesity

This study aims to explore the mechanism of Cangfu Daotan decoction (CFDT) in treating polycystic ovary syndrome, insulin resistance, obesity, and infertility with homotherapy for heteropathy based on network pharmacology methods. The active components and corresponding protein targets of CFDT were identified through a systematic screening of the Traditional Chinese Medicine Systems Pharmacology database, while disease-associated targets were retrieved from OMIM, Genecards, and DrugBank databases. Common targets were derived from Venn analysis and utilized to construct a protein-protein interaction network via STRING and Cytoscape 3.8.0, through which core targets were identified. Gene Ontology and Kyoto Encyclopedia of Genes and Genomes pathway assessment were subsequently performed on these key targets using R 4.1.1. Molecular docking simulations were finally conducted to evaluate binding interactions between pivotal bioactive compounds and the identified core targets. A total of 151 active ingredients, 238 drug targets and 2722 disease targets were screened. Among them, quercetin, kaempferol, luteolin, and wogonin are the main active ingredients. TP53, AKT1, STAT3, IL6, and HSP90AA1 are the core therapeutic targets. Kyoto Encyclopedia of Genes and Genomes pathway enrichment analysis screened 178 pathways, including lipid and atherosclerosis and advanced glycation end product (AGE)-receptor for AGE signal pathways in diabetes complications. Gene Ontology functional enrichment analysis yielded 2423 Gene Ontology entries, mainly involving biological processes including heterologous stimulation, lipopolysaccharide response, oxidative stress, glandular development, as well as cellular composition including membrane rafts and vesicles, and molecular functions including DNA binding transcription factor binding and cytokine activity. Molecular docking shows that the active ingredients of CFDT have good affinity for core disease targets. Molecular docking confirmed strong binding affinity between key compounds and targets. It is preliminarily revealed that the main active ingredients of CFDT are quercetin, kaempferol, luteolin and wogonin, which may improve polycystic ovary syndrome, insulin resistance, obesity, and infertility by regulating lipid and atherosclerosis and AGE-receptor for AGE signal pathways in diabetes complications.