Exploring the Mechanism of Zishen Yutai Pills in the Treatment of Premature Ovarian Insufficiency Based on Network Pharmacology,Bioinformatics Analysis and Molecular Docking
10.13359/j.cnki.gzxbtcm.2025.02.026
- VernacularTitle:基于网络药理学、生信分析和分子对接探讨滋肾育胎丸治疗早发性卵巢功能不全的机制
- Author:
Yuxin ZOU
1
;
Ling ZHU
Author Information
1. 广州中医药大学研究生院,广东广州 510405
- Keywords:
Zishen Yutai Pills;
premature ovarian insufficiency;
network pharmacology;
bioinformatics analysis;
molecular docking;
mechanism of action
- From:
Journal of Guangzhou University of Traditional Chinese Medicine
2025;42(2):437-447
- CountryChina
- Language:Chinese
-
Abstract:
Objective To investigate the mechanism of Zishen Yutai Pills in the treatment of premature ovarian insufficiency(POI)by combining network pharmacology,bioinformatics analysis and molecular docking technology.Methods Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP),HERB Database and Traditional Chinese Medicines Integrated Database(TCM-ID)were used to search and screen the active ingredients of Zishen Yutai Pills;PubChem and Swiss Target Prediction were used to predict the action targets of drug;Human Gene Database(GeneCards)and Comparative Toxicogenomics Database(CTD)were utilized to obtain the associated targets of POI;differential expression genes(DEGs)and weighted gene co-expression network(WGCNA)were performed with the help of R language to analyze transcriptome data of POI in GEO database,then the characteristic expression genes of POI were obtained,and the final POI disease targets were obtained after mapping with POI related targets.Gene Ontology(GO)functional enrichment and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analysis were performed with the help of the Database for Annotation,Visualization,and Integrated Discovery(DAVID);protein-protein interactions were analyzed using the STRING database;Cytoscape 3.9.1 was used to construct"drug-component-target"to screen the core components and core targets of drugs;finally,MOE2019 molecular docking was used to test the effect correlation between the core components of the drugs and the targets.Results A total of 111 active ingredients,3 core ingredients and 36 POI targets,including 3 core targets,were screened in Zishen Yutai Pills.GO biological function analysis contained 92 enrichment results,mainly involving inflammatory response,positive regulation of calcium signaling pathway,steroid hormone production,etc.,KEGG enrichment obtained 15 pathways,mainly including interaction of viral proteins with cytokines and cytokine receptors,tryptophan metabolism,calcium signaling pathway,ovarian steroidogenesis,steroid hormone biosynthesis,chemokines,and other signaling pathways.The results of molecular docking indicated that arachidonate,isorhamnetin and quercetin can be well bined with CYP19A1,ESR2 and PI3K.Conclusion Zishen Yutai Pills play roles in treatment of POI by core components such as arachidonate,isorhamnetin and quercetin through acting on targets such as CYP19A1,ESR2 and PI3K,calcium signaling pathway,ovarian steroid hormone production,cytochrome P450 metabolism of xenobiotics,chemokines and other signaling pathways,and the inhibition of inflammation,regulation of oxidative stress,regulation of steroid hormone production and metabolism and other biological processes and other biological processes.
