Analysis of the Mechanism of Action of Bushen Shugan Prescription in the Treatment of Polycystic Ovary Syndrome Based on Network Pharmacology and Molecular Docking
Abstract: Objective: To analyze the mechanism of action of Bushen Shugan Prescription in the treatment of polycystic ovary syndrome(PCOS) using network pharmacology and molecular docking techniques. Methods: The effective active components and key targets of Bushen Shugan Prescription were retrieved using the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP). Disease targets related to PCOS were searched using GeneCards, OMIM, TTD, and DrugBank databases. Intersection targets between the medicine and disease were identified through the Venny web platform. A network of prescription-active components-disease intersection targets was constructed and visualized using Cytoscape 3.10.2 software. The protein-protein interaction (PPI) network of prescription-disease intersection targets was obtained from the STRING database. Gene Ontology (GO)function and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analyses of all intersection targets and core targets were performed using the ClusterProfiler database. Molecular docking of key active components of the medicine and key disease targets was conducted using AutoDock-Vina software. Finally,the results were visualized using PyMOL and PLIP. Results: A total of 161 active components of Bushen Shugan Prescription were identified, with 286 targets for the active components. The top 10 active components by degree value were quercetin,kaempferol, luteolin, isorhamnetin, β- sitosterol, formononetin, 7-methoxy-2-methylisoflavone, naringenin, anhydroicaritin, and stigmasterol. There were 4 632 disease targets for PCOS, and 194 intersection targets between Bushen Shugan Prescription and PCOS. Ten core targets were identified,including PTGS2,ESR2,AR,NOS2,NCOA2,PRSS1, PPARG,CDK2,GSK3β,and PTGS1. GO analysis yielded 786 biological processes(BP),11 cellular components (CC), and 63 molecular functions(MF). KEGG pathway enrichment analysis mainly involved pathways such as Kaposi's sarcoma-associated herpesvirus infection, lipid and atherosclerosis, hepatitis B virus, AGE-RAGE in diabetic complications,and human cytomegalovirus infection. Molecular docking results showed strong affinity between the main active components and core targets. Conclusion:Active components in Bushen Shugan Prescription,such as quercetin,kaempferol,and luteolin,act on targets like PTGS2,ESR2,and AR,and are involved in pathways such as Kaposi's sarcoma-associated herpesvirus infection,lipid and atherosclerosis,hepatitis B virus,and AGE-RAGE in diabetic complications to treat PCOS.