基于网络药理学及分子对接方法探索广枣五味散治疗冠心病的活性成分  

Exploration of the Active Ingredients of Guangzao-Wuwei-San in the Treatment of Coronary Artery Disease Based on Network Pharmacology Analysis and Molecular Docking Method

作　　者：郭凯 赖俊 冷梅芳[1] 叶泽兵[1] Guo Kai;Lai Jun;Leng Meifang;Ye Zebing(Department of Cardiology,The Second People′s Hospital of Guangdong Province,Guangzhou 510317,China)

机构地区：[1]广东省第二人民医院心血管内二科,广州510317

出　　处：《成都医学院学报》2022年第4期438-443,共6页Journal of Chengdu Medical College

基　　金：国家自然科学基金青年项目(No:81900398)。

摘　　要：目的通过网络药理学、分子对接方法探讨广枣五味散(GWS)治疗冠心病(CAD)的活性成分及相关分子机制。方法运用中药系统药理学数据库和分析平台(TCMSP)搜索和筛选GWS中不同中草药的活性成分;在Genecards、OMIM、PharmGKB、TTD和DrugBank数据库中,检索与CAD相关的靶基因;使用STRING、Cytoscape分析和构建蛋白质-蛋白质相互作用(PPI)网络,并对其进行聚类和拓扑分析;使用R语言进行GO功能分析和KEGG信号通路富集分析。AutoDock用于分子对接,验证其活性成分与关键靶点的结合能力。结果GWS中有108个活性成分,有77个基因与CAD相关。GO和KEGG分析显示,AGE-RAGE糖尿病并发症信号通路和流体剪切力与动脉粥样硬化信号通路是GWS治疗CAD的关键信号通路。聚类和拓扑分析及分子对接方法均显示,STAT3和TP53为GWS治疗CAD的核心靶蛋白。结论GWS含有多种活性成分,通过调控多个基因靶点发挥治疗CAD的作用。Objective To investigate the active ingredients and the related molecular mechanisms of Guangzao Wuwei San(GWS)in the treatment of coronary artery disease(CAD)by network pharmacology and molecular docking method.Methods The active ingredients of different Chinese herbal medicines in GWS were searched and screened in the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP).Target genes related to CAD were searched in Genecards,Online Mendelian Inheritance in Man(OMIM),PharmGKB,Therapeutic Target Database(TTD)and DrugBank databases.Protein-protein interaction(PPI)networks were analyzed and constructed by using STRING database and Cytoscape software.PPI networks were analyzed by using clustering and topology analysis.GO function analysis and KEGG signaling pathway enrichment analysis were performed by using R language.And AutoDock was used to verify the binding ability of active ingredients to key targets by molecular docking.Results There were 108 active ingredients in GWS and 77 CAD-related gene targets.GO and KEGG analysis showed that AGE-RAGE diabetes complications signaling pathway,fluid shear stress and atherosclerosis pathway were the key pathways for GWS to treat CAD.And STAT3 and TP53 were verified as the core target genes in GWS treatment of CAD by clustering,toplogical analysis and molecular docking method.Conclusion GWS contains a variety of active ingredients and play a role in the treatment of CAD by regulating mutiple gene targets.

关 键 词：冠心病 广枣五味散 传统蒙医 网络药理学 分子对接 

分 类 号：R684.3[医药卫生—骨科学]