中医临床研究2025，Vol.17Issue(19)：25-35,11.DOI:10.3969/j.issn.1674-7860.2025.19.004
基于网络药理学、GEO数据库和分子动力学探讨大柴胡汤治疗多囊卵巢综合征的作用机制
A study on the action mechanism of the Dachaihu decoction in the treatment of polycystic ovary syndrome based on network pharmacology,GEO database and molecular dynamics
摘要
Abstract
Objective:To explore the action mechanism of the Dachaihu decoction(大柴胡汤)in the treatment of polycystic ovary syndrome.Methods:The active ingredients of the Dachaihu decoction were obtained from the TCMSP,and the potential targets of active ingredients were predicted by SwissTargetPrediction platform.The R 4.4.2 software was used to analyze the differentially expressed genes in the GSE34526 dataset,and the volcano diagram and heat diagram were drawn.Disease-related targets of polycystic ovary syndrome were retrieved from GeneCards and OMIM databases.The potential targets,differentially expressed genes and disease-related targets were intersected to draw a Venn diagram and construct the active ingredient-intersection target network diagram.The protein interaction analysis of the intersection targets was performed by the STRING 12.0 database to obtain a protein-protein interaction network diagram.GO biological and KEGG signaling pathway enrichment analyses of the intersection targets were conducted by the Metascape database,and a visual bubble chart was created.Semi-flexible docking of the core active ingredients and core targets was carried out by the AutoDock Vina,and a 100 ns molecular dynamics simulation was performed by the GROMACS 2022.3.Results:A total of 119 active ingredients,976 potential targets,and 1 695 differentially expressed genes(including 1 126 up-regulated genes and 569 down-regulated genes)of the Dachaihu decoction were obtained finally.There were 7 016 disease-related targets,and 56 intersection targets of medicine targets and disease targets were obtained.The GO function enrichment analysis yielded 512 molecular functions,3 149 biological processes,and 295 cellular components,while the KEGG signaling pathway enrichment analysis identified 230 relevant signaling pathways.The core active ingredients included eriodictyol,baicalein,jujube S7,7-geranyl oxy-6-methoxycoumarin,and kaempferol.The core targets included TLR4,TGFB1,GRB2,MMP9,and SYK.The molecular docking binding energies of the core active ingredients with the core targets were all less than-5 kcal/mol,indicating their good binding activities.The binding energies of eriodictyol and kaempferol with MMP9 were lower,and the stability of the binding was verified by molecular dynamics simulation.Conclusion:The Dachaihu decoction exhibits characteristics of multi-component,multi-target,and multi-pathway in the treatment of polycystic ovary syndrome.The Dachaihu decoction can exert its therapeutic effects on polycystic ovary syndrome through the regulation of inflammatory responses,oxidative stress,immune responses,sex hormone levels,ferroptosis,insulin resistance,and glucose-lipid metabolism.关键词
多囊卵巢综合征/大柴胡汤/网络药理学/GEO数据库/分子动力学Key words
Polycystic ovary syndrome/The Dachaihu decoction/Network pharmacology/GEO database/Molecular dynamics分类
医药卫生引用本文复制引用
祝常乐,周琳钰,张婷..基于网络药理学、GEO数据库和分子动力学探讨大柴胡汤治疗多囊卵巢综合征的作用机制[J].中医临床研究,2025,17(19):25-35,11.基金项目
浙江省自然科学基金(LBY24H040008). （LBY24H040008）
