广西医学2024，Vol.46Issue(10)：1545-1554,10.DOI:10.11675/j.issn.0253-4304.2024.10.15
基于网络药理学和分子对接技术探讨当归四逆加吴茱萸生姜汤治疗子宫内膜异位症的分子机制
Molecular mechanism of Danggui Sini plus Wuzhuyu Shengjiang Decoction for the treatment of endometriosis based on network pharmacology and molecular docking technique:an exploration study
摘要
Abstract
Objective To explore the mechanism of Danggui Sini plus Wuzhuyu Shengjiang Decoction for the treatment of endometriosis(EMT)based on network pharmacology and molecular docking technique.Methods The main active components and their effect targets of Danggui Sini plus Wuzhuyu Shengjiang Decoction were screened from Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform,PubChem database,SwissTargetPrediction database.Targets related to EMT were retrieved from the databases of GeneCards®,OMIM®,DisGeNET,and DrugBank,and targets related to Danggui Sini plus Wuzhuyu Shengjiang Decoction for the treatment of EMT were obtained after acquiring intersection of the two.The protein-protein interaction(PPI)network was established by the STRING database.The Cytoscape 3.7.1 software was used to perform topological analysis for screening the core targets of Danggui Sini plus Wuzhuyu Shengjiang Decoction for treating EMT.For the core targets,the Gene Ontology functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes pathway enrichment analysis were performed based on the Metascape platform.The AutoDock software was applied to perform molecular docking validation.Results A total of 189 main active components of Danggui Sini plus Wuzhuyu Shengjiang Decoction were obtained,their corresponding effect targets were 213,targets related to EMT were 1009,and 84 targets related to Danggui Sini plus Wuzhuyu Shengjiang Decoction for the treatment of EMT were obtained after acquiring intersection of the two.PPI network topological analysis revealed that the core targets were tumor necrosis factor(TNF),protein kinase B,interleukin(IL)-6,estrogen receptor 1,tumor suppressor protein p53,and IL-1β.The core targets were mainly involved in biological processes such as responses to hormones,in cellular compositions such as transcriptional regulatory complex,and in molecular functions such as transcription factors binding,DNA-binding transcription factors binding,as well as in pathways such as endocrine resistance,IL-17 signaling pathway,TNF signaling pathway.The results of molecular docking indicated that the core targets could spontaneously bind to the corresponding active components,and the binding was relatively stable.Conclusion The main active components(kaempferol and quercetin,etc.)of Danggui Sini plus Wuzhuyu Shengjiang Decoction regulate TNF signaling pathway,IL-17 signaling pathway,and endocrine resistant pathway,etc.,so as to exert therapeutic effect of EMT through acting on the core targets(TNF and IL-6,etc.).关键词
子宫内膜异位症/当归四逆加吴茱萸生姜汤/网络药理学/分子对接/潜在靶点Key words
Endometriosis/Danggui Sini Decoction plus Wuzhuyu Shengjiang Decoction/Network pharmacology/Molecular docking/Potential targets分类
医药卫生引用本文复制引用
廖春红,成郅潼,秦祖杰,李宁,李凤珍,刘霞,张海添,杨素芳,梁金玉,宇文思,李浩璇,李苗苗..基于网络药理学和分子对接技术探讨当归四逆加吴茱萸生姜汤治疗子宫内膜异位症的分子机制[J].广西医学,2024,46(10):1545-1554,10.基金项目
广西高水平中医药重点学科(壮医学)建设项目 （壮医学）
广西中医药重点学科建设项目(GZXK-Z-20-60) （GZXK-Z-20-60）
广西自然科学基金(2023JJA140536) （2023JJA140536）
广西国际壮医医院第二批院级学科优势学科建设项目(院字[2023]103号) （院字[2023]103号）
