金鸡胶囊治疗盆腔炎的活性成分和作用机制预测  

Active Components and Mechanism Prediction of Jinji Capsule in the Treatment of Pelvic Inflammatory Disease

作　　者：王严严 蒋世云[2] WANG Yanyan;JANG Shiyun(School of Biological and Chemical Engineering,Guangxi University of Science and Technology,Guangxi Liuzhou 545006,China;Medical College,Guangxi University of Science and Technology,Guangxi Liuzhou 545006,China)

机构地区：[1]广西科技大学生物与化学工程学院,广西柳州545006 [2]广西科技大学医学部,广西柳州545006

出　　处：《中医药临床杂志》2023年第10期1983-1991,共9页Clinical Journal of Traditional Chinese Medicine

基　　金：广西自然科学基金项目(2013GXNSFAA019168);2010广西工学院博士科研基金(院科博1001)。

摘　　要：目的:运用网络药理学和分子对接技术预测金鸡胶囊治疗盆腔炎(pelvic inflammatory disease,PID)的潜在活性成分,并阐明其作用机制。方法:通过数据库和文献检索搜集金鸡胶囊中6味中药材的化学成分、作用靶点及疾病靶点;运用MCC算法对交集靶蛋白进行筛选得到核心靶蛋白;运用ClueGo和Metescape数据库对核心靶蛋白进行基因富集分析;通过构建“金鸡胶囊活性成分-核心靶点-关键通路图”反推测出关键活性成分和核心靶蛋白进行分子对接。结果:共收集到712种活性成分,化学成分作用靶点与盆腔炎疾病交集靶点有89个,其中化学成分14-去氧-12-甲氧基穿心莲内酯、穿心莲黄酮、甘草查尔酮A、远志酮I、千层纸素A和靶蛋白EGFR、PIK3CA、ESR1、AKT1、MTOR、MAPK1作为关键活性物质和核心靶点。分子对接表明,关键活性成分和核心作用靶点结合状况良好,结合自由能-9.65~-5.56Kcal/mol。结论:金鸡胶囊通过作用多靶点,多条通路治疗盆腔炎疾病。其中化合物14-去氧-12-甲氧基穿心莲内酯和甘草查尔酮A与靶蛋白ESR1、ATK1具有稳定的结合口袋,能够形成稳定的复合物;其作用机制可能与细胞增殖、细胞迁移和腺体发育、对活性氧的反应、一氧化氮合酶活性的调节等生物过程有关,主要通过HIF-1信号通路发挥治疗作用。Objective:Use network pharmacology and molecular docking technology to predict the potential active ingredients of Jinji Capsule in the treatment of pelvic inflammatory disease and elucidate its mechanism of action.Methods:The chemical composition,action targets and disease targets of the 6 traditional Chinese medicines in Jinji Capsules were collected through database and literature search;the MCC algorithm was used to screen the intersection target proteins to obtain the core target proteins;the ClueGo and Metescape databases were used to screen the core target proteins Carry out gene enrichment analysis;by constructing the“Jinji Capsule active ingredient-core target-key pathway diagram”,we back-deduced the key active ingredient and core target protein for molecular docking.Results:A total of 712 active ingredients were collected,and there were 89 chemical ingredient targets that overlapped with pelvic inflammatory disease,among which the chemical ingredients 14-deoxy-12-methoxyandrographolide,andrographis flavone,and licorice chalcone A.Polygalone I,Melaleucain A and target proteins EGFR,PIK3CA,ESR1,AKT1,MTOR,and MAPK1 serve as key active substances and core targets.Molecular docking shows that the key active ingredient and core target are well combined,with a binding free energy of-9.65 to-5.56Kcal/mol.Conclusion:Jinji Capsule treats pelvic inflammatory disease through multiple targets and multiple pathways.Among them,the compounds 14-deoxy-12-methoxyandrographolide and licorice chalcone A have stable binding pockets with the target proteins ESR1 and ATK1,and can form stable complexes;their mechanism of action may be related to cell proliferation and cell migration.It is related to biological processes such as gland development,response to reactive oxygen species,and regulation of nitric oxide synthase activity.It mainly exerts therapeutic effects through the HIF-1 signaling pathway.

关 键 词：金鸡胶囊 盆腔炎 网络药理学 分子对接技术 

分 类 号：R711.38[医药卫生—妇产科学]