摘要
目的基于网络药理学和分子对接探讨芍药甘草汤治疗脑梗死后痉挛性偏瘫的作用机制。方法通过中药系统药理学数据库(TCMSP)获得芍药甘草汤所含中药的主要化学成分,并收集其相对应的靶点,疾病靶点来源于GeneCards、DrugBank、Home-OMIM-NCBI数据库,使用Draw Venn Diagrams工具获得交集基因,结合Cytoscape 3.7.1软件对所得的交集基因进行核心靶蛋白相互作用(PPI)、基因本体(GO)、京都基因和基因组百科全书(KEGG)通路富集分析。最后运用AutoDock Vina软件和Pymol软件进行分子对接验证。结果与芍药甘草汤相关的共有36种有效成分、572个靶点、疾病靶点1998个、交集基因41个,关键成分包括山萘酚、β-谷甾醇、刺芒柄花素、刺果甘草查耳酮、shinpterocarpin等,核心蛋白包括PTGS2、AKT1、CASP3、CAT、SOD1等。涉及的传导途径主要为肿瘤坏死因子信号通路、AGE-RAGE信号通路、C型凝集素受体信号通路、Toll样受体信号通路、白细胞介素信号通路。结论芍药甘草汤治疗脑梗死后痉挛性偏瘫具有多成分、多靶点、多通路特点,药物有效活性成分与关键靶点对接活性良好,为临床治疗脑梗死后痉挛性偏瘫及进一步研究相关机制提供理论依据。
Objective To explore the mechanism of Shaoyao Gancao Decoction in the treatment of spastic hemiplegia after ischemic stroke based on network pharmacology and molecular docking method.Methods The main chemical components of traditional Chinese medicine(TCM)contained in Shaoyao Gancao Decoction were obtained through the traditional Chinese medicine system pharmacology database(TCMSP),and the corresponding targets were collected.The disease targets were derived from GeneCards,DrugBank,and Home-OMIM-NCBI databases.The Draw Venn Diagrams tool was used to get the intersection genes.Combined with Cytoscape 3.7.1,protein-protein interaction(PPI)analysis,gene ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analysis were performed on the obtained intersection genes.And finally,molecular docking verification was carried out by AutoDock Vina software and Pymol software.Results There were 36 active ingredients related to Shaoyao Gancao Decoction,572 targets,1998 disease targets,and 41 intersection genes.The key ingredients included kaempferol,β-sitosterol,formononetin,and glypallichalcone,shinpterocarpin,etc.Core proteins included prostaglandin-endoperoxide synthase 2(PTGS2),serine/threonine kinase 1(AKT1),Caspase-3(CASP3),catalase(CAT),and superoxide dismutase 1(SOD1),etc.The conduction pathways involved were mainly tumor necrosis factor(TNF)signaling pathway,advanced glycation end products(AGE)-receptor for advanced glycation end products(RAGE)signaling pathway,C-type lectin receptor signaling pathway,Toll-like receptor signaling pathway,and interleukin-17(IL-17)signaling pathway.Conclusion Shaoyao Gancao Decoction with the characteristics of multiple components,multiple targets,and multiple pathways could treat spastic hemiplegia after ischemic stroke,and its active ingredients with better docking activity of key targets,which provides a theoretical basis for the clinical treatment of spastic hemiplegia after ischemic stroke and related mechanisms.
作者
李宇霄
李润桥
付思慧
王嘉麟
LI Yuxiao;LI Runqiao;FU Sihui;WANG Jialin(Beijing University of Chinese Medicine,Beijing 100029,China)
出处
《中西医结合心脑血管病杂志》
2021年第23期4027-4035,共9页
Chinese Journal of Integrative Medicine on Cardio-Cerebrovascular Disease
基金
国家重点研发计划项目(No.2017YFC1307701)
中央高校基本科研业务费专项资金项目(No.2020-JYB-ZDGG-130)。
关键词
脑梗死
痉挛性偏瘫
芍药甘草汤
网络药理学
分子对接
作用机制
ischemic stroke
spastic hemiplegia
Shaoyao Gancao Decoction
network pharmacology
molecular docking
mechanism
