基于网络药理学和分子对接的绞股蓝治疗缺血性中风的机制
Mechanism of Gynostemmae Pentaphylli Herba in the treatment of ischemic stroke based on network pharmacology and molecular docking.
作者信息
Liu Yonglei, Zhao Jishuai, Song Jinjiao, Mao Hongdie, Tan Guojing, Zhang Yaling, Liu Changyun
机构信息
Department of Neurology, Fujian Medical University Union Hospital Fuzhou 350001, Fujian, China.
Department of Neurology, The First Affiliated Hospital of Dali University Dali 671000, Yunnan, China.
出版信息
Am J Transl Res. 2023 Jun 15;15(6):4079-4089. eCollection 2023.
OBJECTIVES
To analyze the mechanism of Gynostemmae Pentaphylli Herba in the treatment of ischemic stroke based on network pharmacology and molecular docking.
METHODS
We used various databases and software, including Cytoscape, Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform, Pubchem, Swiss Target Prediction, GenCards, String, and WebGestalt to identify the active components and targets of Gynostemmae Pentaphylli Herba, as well as the targets associated with ischemic stroke. The mechanism of Gynostemmae Pentaphylli Herba in treating ischemic stroke was analyzed from the perspective of protein-protein interaction (PPI) co-expression, Gene Ontology, and Kyoto Encyclopedia of Genes and Genomes (KEGG) analysis, and AutoDock was used for molecular docking.
RESULTS
A total of 12 active components were identified, and 276 potential targets of Gynostemmae Pentaphylli Herba were obtained. There were 3151 disease targets associated with ischemic stroke. The top 5 active components of Gynostemmae Pentaphylli Herba were Ruvoside_qt, quercetin, 3'-methyleriodictyol, Spinasterol, and Cholesterin (CLR) according to the node degree value. There were 186 common targets between the disease targets of cerebral ischemic stroke and drug targets of Gynostemmae Pentaphylli Herba, with 21 key targets obtained by PPI network analysis. KEGG analysis revealed enrichment in 45 signaling pathways. Biological process increased 139 biological processes. Molecular function enriched 17 cell functions. Cellular component enriched 20 cell components. Molecular docking found that the binding energy of other protein molecules to ligand small molecules was less than -5 kal·mol, except that the binding energy of AKT1 to 3'-methyleriodictyol was greater than -5 kal·mol.
CONCLUSIONS
Gynostemmae Pentaphylli Herba may play a role in treating ischemic stroke by affecting various pathways through its active ingredients such as Ruvoside_qt, quercetin, 3'-methyleriodictyol, Spinasterol and CLR.
目的
基于网络药理学和分子对接分析绞股蓝治疗缺血性脑卒中的作用机制。
方法
我们使用了多种数据库和软件，包括Cytoscape、中药系统药理学数据库及分析平台、Pubchem、瑞士靶点预测、GenCards、String和WebGestalt，以确定绞股蓝的活性成分和靶点，以及与缺血性脑卒中相关的靶点。从蛋白质-蛋白质相互作用（PPI）共表达、基因本体论和京都基因与基因组百科全书（KEGG）分析的角度分析绞股蓝治疗缺血性脑卒中的机制，并使用AutoDock进行分子对接。
结果
共鉴定出12种活性成分，获得绞股蓝276个潜在靶点。有3151个与缺血性脑卒中相关的疾病靶点。根据节点度值，绞股蓝的前5种活性成分是罗汉果皂苷_qt、槲皮素、3'-甲基圣草酚、菠菜甾醇和胆固醇（CLR）。脑缺血性脑卒中疾病靶点与绞股蓝药物靶点之间有186个共同靶点，通过PPI网络分析获得21个关键靶点。KEGG分析显示富集在45条信号通路中。生物过程增加了139个生物过程。分子功能富集了17种细胞功能。细胞成分富集了20种细胞成分。分子对接发现，除AKT1与3'-甲基圣草酚的结合能大于-5千卡·摩尔外，其他蛋白质分子与配体小分子的结合能均小于-5千卡·摩尔。
结论
绞股蓝可能通过其活性成分如罗汉果皂苷_qt、槲皮素、3'-甲基圣草酚、菠菜甾醇和CLR影响多种途径，从而在治疗缺血性脑卒中中发挥作用。
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