摘要
目的:运用网络药理学和分子对接技术深入探索桂枝茯苓丸治疗卵巢囊肿的作用机制。方法:通过TCMSP、PubChem、SwissTargetPrediction等数据库筛选桂枝茯苓丸主要活性成分及其作用靶点,使用GeneCards、OMIM等数据库搜索卵巢囊肿的疾病靶点,通过Venny 2.1平台取两者交集,即桂枝茯苓丸治疗卵巢囊肿的潜在靶点。利用STRING数据库及Cytoscape 3.9.1构建蛋白质–蛋白质相互作用网络,并进行拓扑分析,筛选出桂枝茯苓丸治疗卵巢囊肿的核心靶点。通过DAVID数据库、微生信分析平台进行基因本体论(GO)、京都基因与基因组百科全书(KEGG)通路富集分析。分子对接以AutoDock Tools vina进行验证。结果:共获得桂枝茯苓丸活性成分85个,对应的作用靶点267个,卵巢囊肿相关靶点1752个,以及两者的交集靶点92个。通过中药复方网络筛选得到槲皮素、常春藤皂苷元、(+)–儿茶素等10个关键化合物。通过蛋白质–蛋白质相互作用网络分析得到10个核心靶点。核心靶点主要涉及对细胞群体增殖的正向调控等生物过程、细胞质膜等细胞组成、酶结合等分子功能,以及白细胞介素(Interleukin,IL)–17信号通路、缺氧诱导因子–1(Hypoxia–inducible Factor–1,HIF–1)信号通路、卵巢类固醇生成途径等通路。分子对接结果显示,大部分关键化合物成分与核心靶点蛋白之间的结合活性较强。结论:桂枝茯苓丸中的多种有效成分能够作用于多个潜在靶点,并通过多条途径发挥治疗卵巢囊肿的作用。
Objective:Through network pharmacology plus molecular docking technology,the action mechanism of Guizhi Fuling Wan(桂枝茯苓丸)in treating ovarian cysts was deeply explored.Methods:The main active components and their targets of Guizhi Fuling Wan were screened through TCMSP,PubChem,and SwissTargetPrediction databases.Disease targets related to ovarian cysts were searched by the GeneCards and OMIM databases.The intersection of these two sets was obtained by the Venny 2.1 platform,which identified potential targets of Guizhi Fuling Wan in treating ovarian cysts.A protein-protein interaction network was constructed by the STRING database and Cytoscape 3.9.1,followed by topological analysis to screen out core targets of Guizhi Fuling Wan in treating ovarian cysts.GO and KEGG enrichment analyses were conducted by the DAVID database and Bioinformatics platform.Molecular docking was validated by the AutoDock Tools vina.Results:A total of 85 active components of Guizhi Fuling Wan were identified,corresponding to 267 targets,1752 targets related to ovarian cysts,and 92 intersection targets of these two sets.Ten key compounds were identified through the Chinese medicinal compound network,including quercetin,hederagenin,and(+)-catechol.The PPI network analysis identified 10 core targets.These core targets primarily involved biological processes such as positive regulation of cell population proliferation,cellular components such as the cytoplasmic membrane,and molecular functions such as enzyme binding,as well as signaling pathways such as IL-17 signaling pathway,HIF-1 signaling pathway,and ovarian steroidogenesis pathway.The molecular docking results showed that most key compound components had strong binding activities with core target proteins.Conclusion:A variety of active ingredients in Guizhi Fuling Wan can act on multiple potential targets and exert therapeutic effects on ovarian cysts through multiple pathways.
出处
《中医临床研究》
2025年第28期16-25,共10页
Clinical Journal Of Chinese Medicine
基金
广西壮族自治区中医药民族医药事业传承与发展专项资金项目-罗志娟广西名中医传承工作室建设项目(〔2023〕1)
广西壮族自治区中医药局2020年科研课题(GZZC2020104)。
关键词
卵巢囊肿
桂枝茯苓丸
网络药理学
分子对接
作用机制
Ovarian cyst
Guizhi Fuling Wan
Network pharmacology
Molecular docking
Action mechanism
