目的:通过网络药理学和分子对接技术探究麝香治疗脑梗死的潜在作用机制。方法:通过BATMAN-TCM数据库收集麝香的活性成分，从GeneCards、OMIM数据库中筛选脑梗死疾病的靶点，应用Venny 2。1。0数据库获得麝香与脑梗死交集靶点韦恩图。使用Cytoscape 3。8。2构建麝香-有效成分-靶点网络图与蛋白质-蛋白质相互作用网络图，获得核心成分与靶点。利用DAVID数据库进行基因本体论(GO)功能富集分析和京都基因与基因组百科全书(KEGG)通路富集分析。运用Auto Dock vina将5种核心成分与5个核心靶点进行对接，通过PyMOL软件进行可视化分析。结果:麝香治疗脑梗死的活性成分有胆固醇、脱氢表雄酮、雌二醇等共16种，靶点共372个，脑梗死疾病靶点共4 404个，药物活性成分与疾病的交集靶点有261个。GO功能富集分析显示交集靶点共有1 219个生物功能条目。KEGG富集分析显示交集靶点涉及的信号通路共有192条，包括脂质和动脉粥样硬化、磷脂酰肌醇3激酶(Phosphatidylinositol 3-kinase，PI3K)-蛋白激酶B(Akt)信号通路等。核心成分与核心靶点有较好的结合活性。结论:麝香中高密度脂蛋白胆固醇、脱氢表雄酮、雌二醇、甘氨酸、睾酮等核心成分可能通过作用于肿瘤抑制蛋白 p53(Tumor Protein p53，TP53)、丝氨酸/苏氨酸蛋白激酶 1(Akt Serine-Threonine Protein Kinase 1，AKT1)、信号转导与转录激活因子 3(Signal Transducer and Activator of Transcription 3，STAT3)、肿瘤坏死因子(Tumor Necrosis Factor，TNF)、白细胞介素-6(Interleukin-6，IL-6)等靶点与脂质和动脉粥样硬化等信号通路治疗脑梗死。
Exploring the potential action mechanism of Shexiang on cerebral infarction based on network pharmacology and molecular docking technology
Objective:To investigate the potential action mechanism of Shexiang(Moschus)in the treatment of cerebral infarction by network pharmacology and molecular docking technology.Methods:The BATMAN-TCM database was used to collect active ingredients of Shexiang,the disease targets of cerebral infarction were screened from GeneCards and OMIM databases,and the intersected targets of Shexiang and cerebral infarction were obtained by Venny 2.1.0 database tor the Venn diagram.Cytoscape 3.8.2 was used to construct Shexiang-active ingredient-target network diagram and protein-protein interaction network diagram,so as to obtain the core ingredients and targets.The GO function and KEGG pathway enrichment analyses were performed by DAVID database.AutoDock vina was used to dock 5 core components with 5 core targets,and PyMOL software was used for a visual analysis.Results:There were 16 active ingredients of Shexiang in the treatment of cerebral infarction,including cholesterol,dehydroepiandrosterone,estradiol,etc.,with a total of 372 targets,4 404 targets of cerebral infarction,and 261 intersecting targets of the active ingredients and disease.The GO functional enrichment analysis showed that there were 1219 biological functional entries of intersecting targets.The KEGG enrichment analysis showed that there were 192 signal pathways of the intersecting targets,including lipid and atherosclerosis,PI3K-Akt signaling pathway,etc.The core components had good binding activities with the core targets.Conclusion:The core components of Shexiang,such as high-density lipoprotein cholesterol,dehydroepiandrosterone,estradiol,glycine,and testosterone,may be used to treat cerebral infarction by acting on the targets of TP53,AKT1,STAT3,TNF,and IL-6 with the signaling pathways such as lipid and atherosclerosis.
万方数据
维普
