Mechanism of action of Dunhuang Liaofengxushouruo decoction in the treatment of polycystic ovary syndrome based on network pharmacology and molecular docking

ZHANG Xiaohua; WU Quansheng; BAO Lujun; LIU Chen; HUANG Cancan; CHEN Yuanhuan; LIANG Li; LI He; LIN Wenjuan; YUAN Rongrong

doi:10.13276/j.issn.2097-1656.2025.04.012

Abstract：Objective To explore the mechanism of action of Dunhuang Liaofengxushouruo decoction in the treatment of polycystic ovary syndrome(PCOS)by using network pharmacology and molecular docking,and to provide basis for clinical drug application and mechanism of action.Methods The active ingredients and their corresponding human target proteins in Dunhuang Liaofengxushouruo decoction were obtained from TCMSP,GEO and OMIM databases,and PCOS-related disease targets were obtained in GeneCards database.Venn diagram was constructed to obtain the key targets of Dunhuang Liaofengxushouruo decoction in treating PCOS.Key targets were analyzed with protein-protein interaction(PPI)network by using Cytoscape 3.8.2 software.Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analyses of key targets were performed using DAVID database.Bubble diagrams of the enrichment results were produced using bioinformatics platform,and related results were carried out by using Cytoscape 3.8.2 for visualization research and network topology analysis.Finally,AutoDock software was used to conduct molecular docking between active ingredients and potential targets.Results A total of 171 active ingredients and 275 effective drug targets of Dunhuang Liaofengxushouruo decoction were screened,and 150 related target genes acting on PCOS were obtained.PPI network showed that STAT3,FOS,MAPK3,MAPK1,and MAPK14 were the key targets of Dunhuang Liaofengxushouruo decoction in the treatment of PCOS.GO enrichment analysis showed 213 entries related to biological process,19 entries related to cellular component,and 56 entries related to molecular function.KEGG pathway enrichment analysis showed that it was associated with 85 signaling pathways,involving cancer,thyroid hormone,prolactin,MAPK,Toll-like receptor,hypoxia-inducible factor-1,relaxin,forkhead box O,estrogen,Rap1,phosphoinositide 3-kinase/protein kinase B,etc.Molecular docking results showed that MAPK3 could target β-sitosterol and kaempferol.Conclusion Dunhuang Liaofengxushouruo decoction has the characteristics of multi-component,multi-target and multi-pathway in the treatment of PCOS,and may play a therapeutic role by regulating the mechanism of glucose and lipid metabolism,inflammatory response,and insulin resistance.