基于二仙孕子丸治疗多囊卵巢综合征所致不孕症作用机制的网络药理学和分子对接分析OA

Objective To explore the effect and molecular mechanism of Erxian Yunzi pills in the treatment of infertility caused by polycystic ovary syndrome by network pharmacology and molecular docking technology.Methods The main components of Erxian Yunzi pills were screened from the TCMSP database,and the potential targets were obtained by using the UniProt database.The GeneCard database and OMIM database were used to search and screen the targets related to infertility caused by polycystic ovary syndrome.The drug and disease targets were intersected,and the protein-protein interaction(PPI)network was obtained through the String database,and Cytoscape3.7.2 software was used for visual analysis.The potential mechanism of common targets identified by GO and KEGG pathway enrichment analysis was analyzed by R software function package,and the results were visualized by microbiome.AutoDockVina1.1.2 and PyMoL software were used to verify the molecular docking between the main active compounds of Erxian Yunzi pills and the key targets of infertility caused by polycystic ovary syndrome.Results A total of 218 compounds were found in Erxian Yunzi pills.There were 201 potential targets and 22 core targets for Erxian Yunzi pills in the treatment of infertility caused by polycystic ovary syndrome.Based on signal pathway analysis,there were 5 core key targets closely related to the treatment of infertility caused by polycystic ovary syndrome,which were TP53,IL6,AKT1,TNF and STAT3.The results of GO functional enrichment analysis showed that Erxian Yunzi pills was mainly involved in the biological processes of various cellular stress responses.KEGG signaling pathway enrichment analysis showed that potential targets were highly enriched in inflammation,oxidative stress and cancer pathways.Molecular docking verified that the active components of Erxian Yunzi Pills,quercetin,luteolin,kaempferol,lupeol,were docked stably with TP53,IL6,AKT1,TNF and STAT3,among which quercetin had the best binding to AKT1.Conclusion The therapeutic effect of Erxian Yunzi pills on infertility caused by polycystic ovary syndrome is the effect of multiple targets and multiple signaling pathways of bioactive components.The findings of this study can pave the way for subsequent basic experimental verification and new research directions.