Exploring the Mechanism of Ganmai Dazao Decoction in Treating Cardiac Neurosis Based on Network Pharmacology and Molecular Docking
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维普
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目的:基于网络药理学结合分子对接探究甘麦大枣汤治疗心脏神经官能症的作用机制.方法:通过检索中药系统药理学(Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform,TCMSP)数据库获取活性成分靶标信息,挖掘GeneCards数据库构建疾病靶点.运用STRING(https://string-db.org/)数据库来构建蛋白质-蛋白质相互作用(protein-protein interaction,PPI)网络模型,用Cytoscape 3.8.2 可视化分析.采用在线分析平台 DAVID v6.8 对关键靶点进行京都基因与基因组百科全书(Kyoto Encyclopedia of Genes and Genomes,KEGG)信号通路富集分析和基因本体(gene ontology,GO)富集分析.用R包绘制 KEGG信号通路和GO富集分析图.利用AutoDock Vina,Pymol 2.0.1,Openbable3.1.1 等软件完成分子对接.结果:甘麦大枣汤中共有 107 种包括槲皮素、木犀草素、山奈酚、柚皮素、异鼠李素等具有重要生物学作用的活性成分,作用于包括STAT3、JUN、TNF、TPT53、AKT1、EGFR在内的 203 个疾病药物治疗的潜在靶点.且广泛富集于TNF、HIF-1 和Toll 样受体的一系列信号通路中,核心活性成分也与核心靶点紧密结合.结论:甘麦大枣汤中黄酮类、三萜类及酚类等成分能与心脏神经官能症的疾病靶点稳定结合,进一步证实了该方剂通过多成分、多靶点、多通路治疗官能症、脏躁、抑郁、焦虑等症,这为中医药治疗心脏神经官能症提供了科学依据和参考.
Objective:To investigate the mechanism of action of Ganmai Dazao Tang in the treatment of cardiac neurosis based on network pharmacology combined with molecular docking.Methods:We searched the Chinese Medicine System Pharmacology(TCMSP)database to obtain the target information of active ingredients,and mined the GeneCards database to construct disease targets.The STRING(https://string-db.org/)database was used to construct protein-protein interaction(PPI)network models,which were visualized and analyzed with Cytoscape 3.8.2.The online analysis platform DAVID v6.8 was used to perform Kyoto Encyclopedia of Genes and Genomes(KEGG)signaling pathway enrichment analysis and gene ontology(GO)enrichment analysis on the key targets.KEGG signaling pathway and GO enrichment analysis were mapped using R package.Molecular docking was accomplished using AutoDock Vina,Pymol 2.0.1,and Openbable 3.1.1.Results:A total of 107 active ingredients including quercetin,lignans,kaempferol,naringenin,isorhamnetin and other biologically important components acted on 203 potential targets for disease drug therapy including STAT3,JUN,TNF,TPT53,AKT1,EGFR.And it was widely enriched in a series of signaling pathways of TNF,HIF-1 and Toll-like receptor,and the core active ingredients were also tightly bound to the core targets.Conclusion:Flavonoids,triterpenoids and phenols in Ganmai Dazao Tang can stably bind to the disease targets of cardiac neurosis,which further confirmed that the formula treats functional disorders,dirty agitation,depression and anxiety through multi-components,multi-targets and multi-pathways,which provides scientific basis and reference for the treatment of cardiac neurosis by traditional Chinese medicine.
traditional Chinese medicinenetwork pharmacologymolecular dockingGanmai Dazao Decoctionneurosis
维普
万方数据
