天麻素抗偏头痛作用机制的网络药理学与分子对接研究  

Network Pharmacology and Molecular Docking Study on the Mechanism of Gastrodin Against Migraine

作　　者：杨杰 郭步伐 龙盼 李沙 YANG Jie;GUO Bufa;LONG Pan;LI Sha(Department of Fundamental Medicine,Bijie Medical College,Bijie,Guizhou,China 551700)

机构地区：[1]毕节医学高等专科学校基础医学系,贵州毕节551700

出　　处：《中国药业》2023年第9期42-46,共5页China Pharmaceuticals

基　　金：贵州省科技计划项目[黔科合基础〔2019〕1003号]。

摘　　要：目的为天麻素在临床用于抗偏头痛提供理论依据。方法通过SwissTargetPrediction数据库获取天麻素的作用靶点,GeneCards数据库获取偏头痛的相关靶点,R 3.6.2软件获取天麻素抗偏头痛的靶点,将靶点输入String数据库构建蛋白互作网络,运用R 3.6.2软件对天麻素抗偏头痛靶点进行GO生物过程富集分析和KEGG通路富集分析,经Cytoscape 3.9.1软件构建靶点-通路网络。在AutoDock_vina 1.1.2分子模拟软件中进行分子对接,验证天麻素与关键靶点的结合力。结果获取天麻素抗偏头痛的靶点50个。GO生物过程富集分析显示,富集P值较显著的生物过程为内肽酶活性、碳酸盐脱水酶活性、水裂解酶活性等。KEGG通路富集分析显示,富集P值较显著的信号通路为氮代谢(hsa00910)、脂质与动脉粥样硬化(hsa05417)等,其富集的靶点为碳酸酐酶(CA)、基质金属蛋白酶(MMP)、半胱氨酸天门冬氨酸特异性蛋白酶(CASP)等。分子对接结果显示,天麻素与CA1,CA9,MMP-9,CASP1靶点的对接结合能绝对值均高于7.5 kcal/mol。结论天麻素通过多靶点、多途径影响CA,MMP,CASP等靶点基因的表达而起到抗偏头痛的作用。Objective To provide a theoretical basis for the clinical application of gastrodin in the treatment of migraine.Methods The action targets of gastrodin were obtained through the SwissTargetPrediction database,the relevant targets of migraine were obtained through the GeneCards database,and the targets of gastrodin against migraine were obtained through R 3.6.2 software.The targets were inputted into the String database to construct a protein-protein interaction(PPI)network.The GO biological process enrichment analysis and KEGG pathway enrichment analysis were conducted on the targets of gastrodin against migraine by R 3.6.2 software,and a target pathway network was constructed by Cytoscape 3.9.1 software.Molecular docking was conducted in AutoDock_vina 1.1.2 molecular simulation software to verify the binding force of gastrodin with key targets.Results A total of 50 targets of gastrodin against migraine were obtained.GO biological process enrichment analysis showed that the biological processes with the more significant enrichment P-values were endopeptidase activity,carbonate dehydratase activity,and hydro-lyase activity.The enrichment analysis of KEGG pathway showed that the signaling pathways with the more significant enrichment P-values were nitrogen metabolism(hsa00910),lipid and atherosclerosis(hsa05417),and their enrichment targets were carbonic anhydrase(CA),matrix metalloproteinase(MMP),cysteine aspartate specific protease(CASP),etc.Molecular docking results showed that the absolute value of the docking binding energy of gastrodin with CA1,CA9,MMP-9 and CASP1 targets was higher than 7.5 kcal/mol.Conclusion The mechanism of gastrodin against migraine may be related to its effect on the expression of target genes such as CA,MMP,CASP through multi-targets and multi-pathways.

关 键 词：天麻素 偏头痛 网络药理学 分子对接 作用机制 

分 类 号：R932[医药卫生—生药学] R285.5[医药卫生—药学]