基于网络药理学和分子对接探究川芎-红花-桃仁治疗偏头痛的作用机制  

A study on the mechanism of Chuanxiong-Honghua-Taoren in the treatment of migraine based on network pharmacology and molecular docking

作　　者：崔浩洋 孙阳龙 金晶 赵莹 郑雅方 黄春元[1] CUI Haoyang

机构地区：[1]辽宁中医药大学,辽宁沈阳110847

出　　处：《中医临床研究》2024年第19期1-10,共10页Clinical Journal Of Chinese Medicine

摘　　要：目的:基于网络药理学和分子对接研究川芎-红花-桃仁治疗偏头痛的作用机制。方法:通过中药系统药理学数据库与分析平台(TCMSP)获取川芎、红花、桃仁的有效成分及药物靶点,并通过TCMSP、PubChem数据库获取有效成分2D结构图,将其导入PharmMapper数据库中预测相关药物靶点。运用Cytoscape软件构建“药物-成分-靶点”网络关系图。通过GeneCard、PharmGKB、Therapeutic Target Database、DrugBank数据库预测疾病靶点,然后通过Venny平台筛选药物与疾病交集靶点。通过STRING数据库构建蛋白质-蛋白质相互作用网络并结合Cytoscape和R软件筛选出核心靶点。运用Cytoscape软件构建“药物-成分-核心靶点-疾病”网络关系图。通过Metascape数据库对交集靶点进行基因本体论(GO)富集分析和京都基因与基因组百科全书(KEGG)富集分析,然后在微生信平台进行可视化分析。运用Cytoscape软件构建“成分-核心靶点-通路”网络关系图。最后运用Autodock vina软件对有效成分与核心靶点进行分子对接。结果:共筛选出有效成分52个,主要为β-谷甾醇、槲皮素、川芎萘呋内酯等。筛选出药物靶点560个、疾病靶点2 290个,交集靶点196个;核心靶点29个,主要为前列腺素内过氧化物酶2(Prostaglandin-Endoperoxide Synthase 2,PTGS2)、半胱氨酸天冬氨酸蛋白酶-3(Caspase-3,CASP3)、JUN原癌基因(JUN Proto-Oncogene,JUN)等。GO富集分析获得7 018个条目,其中生物过程5 548个、细胞组分514个、分子功能956个。KEGG富集分析获得283个信号通路,主要为癌症通路、环磷酸腺苷(Cyclic Adenosine Monophosphate,c AMP)信号通路、钙信号通路等。分子对接显示,有效成分川芎萘呋内酯和β-谷甾醇与核心靶点(PTGS2、CASP3、JUN)结合活性良好。结论:川芎-红花-桃仁能够通过多成分、多靶点、多通路共同发挥治疗偏头痛作用。Objective:To study the mechanism of action of Chuanxiong(Rhizome Chuanxiong)-Honghua(Flos Carthami)-Taoren(Semen Persicae)in the treatment of migraine based on network pharmacology and molecular docking.Methods:The effective ingredients and drug targets of Chuanxiong,Honghua and Taoren were obtained through the Traditional Chinese Medicine System Pharmacology Database and Analysis Platform(TCMSP),and the 2D structural maps of the effective ingredients were obtained through the TCMSP and PubChem databases,which were imported into the PharmaMapper database to predict relevant drug targets.A drug-component-target network diagram was constructed by Cytoscape software.Disease targets were predicted by GeneCard,PharmGKB,Therapeutic Target Database,and DrugBank databases.Then,the Venny platform was used to screen drug and disease intersection targets.Next,a protein-protein interaction network was constructed in the STRING database,and Cytoscape and R software were used to screen core targets.Cytoscape software was used to construct a drug-component-core target-disease network diagram.GO enrichment analysis and KEGG enrichment analysis were performed on intersecting targets through the Metascape database,and then visualization analysis was performed on the bioinformatics platform.A component-core target-pathway network diagram was constructed by Cytoscape software.Finally,Autodock vina software was used to perform molecular docking between active ingredients and core targets.Results:A total of 52 effective ingredients were selected,mainly including beta-sitosterol,quercetin,wallichilide,etc..There were 560 drug targets,2290 disease targets,196 intersection targets.A total of 29 core targets,mainly including prostaglandin-endoperoxide synthase 2(PTGS2),caspase-3(CASP3),JUN proto-oncogene(JUN),and tumor necrosis factor(TNF)were selected.GO enrichment analysis revealed 7018 entries,including 5548 biological processes,514 cellular components,and 956 molecular functions.KEGG enrichment analysis revealed 283 signaling pathways

关 键 词：偏头痛 川芎-红花-桃仁 网络药理学 分子对接 作用机制 

分 类 号：R747.2[医药卫生—神经病学与精神病学]