目的:研究"桃仁-红花-赤芍"治疗中风后失眠的作用机制.方法:通过中药系统药理学数据库与分析平台(TCMSP)筛选桃仁-红花-赤芍的有效活性成分,使用PubChem数据库查询各成分的SMILE结构,通过SwissTargetPrediction进行靶点预测,利用GeneCards数据库收集中风后失眠相关靶点基因,使用Venny2.1软件预测桃仁-红花-赤芍和中风后失眠的交集靶点.采用Cytoscape 3.9.1软件和STRING数据库进行"药物-活性成分-靶点"网络和蛋白质-蛋白质相互作用网络的构建与分析.利用Metascape在线分析工具对交集靶点进行基因本体论(GO)和京都基因与基因组百科全书(KEGG)富集分析,并借助微生信作图网站展现分析结果.借助AutoDock软件将药物中的关键成分与核心靶点进行对接,并将结果通过PyMOL软件进行可视化.结果:获得桃仁-红花-赤芍靶点585个、中风后失眠靶点2204个,交集靶点有221个;主要活性成分为黄芩素、β-谷甾醇、木脂素等;核心靶点为Src蛋白(Src protein,SRC)、丝裂原活化蛋白激酶(Mitogen-Activated Protein Kinase,MAPK)1、MAPK3等.GO分析条目共2 832个,KEGG富集到202条通路.根据KEGG分析,预测药物主要通过癌症、癌症中蛋白多糖、磷脂酰肌醇3激酶-蛋白激酶B(Phosphatidylinositol 3 Kinase-Protein Kinase B,PI3K-Akt)、MAPK等信号通路发挥治疗作用.分子对接结果显示药物主要活性成分与核心靶点都有较好的结合亲和力.结论:桃仁-红花-赤芍可通过多成分、多靶点、多通路治疗中风后失眠,为治疗中风后失眠的作用机制提供了参考依据.
A study on the mechanism of treating insomnia after stroke with Taoren-Honghua-Chishao based on network pharmacology and molecular docking
Objective:To study the mechanism of Taoren(Semen Persicae)-Honghua(Flos Carthami)-Chishao(Radix Paeoniae Rubra)in the treatment of insomnia after stroke.Methods:The effective active ingredients of Taoren-Honghua-Chishao were screened by TCMSP platform.The SMILE structure of each component was queried by PubChem database.The target prediction was carried out by SwissTargetPrediction,and the target genes related to insomnia after stroke were collected by GeneCards database.Venny 2.1 software was used to predict the intersection target of Taoren-Honghua-Chishao and insomnia after stroke.Cytoscape 3.9.1 software and STRING database were used to construct and analyze the drug-active ingredient-target network and protein-protein interaction network.Metascape online analysis tool was used to perform gene ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)enrichment analysis on the intersection targets,and the analysis results were displayed by WeChat mapping website.The key components in the drug were docked with the core target by AutoDock software,and the results were visualized by PyMOL software.Results:There were 585 targets of Taoren-Honghua-Chishao,with 2 204 targets of insomnia after stroke and 221 intersection targets.The main active ingredients are baicalein,beta-sitosterol,lignan,etc.The core targets were tyrosine-protein kinase(SRC),mitogen-activated protein kinase(MAPK)1,MAPK3,etc.There were 2 832 GO analysis items,and 202 pathways were obtained by KEGG analysis.According to KEGG analysis,it is predicted that the therapeutic effect of drugs is obtained mainly through cancer,proteoglycan in cancer,phosphatidylinositol 3 kinase-protein kinase B(PI3K-Akt),MAPK and other signaling pathways.The results of molecular docking showed that the main active components of the drug had good binding affinity with the core target.Conclusion:Taoren-Honghua-Chishao can treat insomnia after stroke through multi-component,multi-target and multi-pathway,which provides a reference for the mechanism on insomnia after stroke.
Taoren-Honghua-ChishaoInsomnia after strokeNetwork pharmacologyMolecular docking
万方数据
维普
