基于网络药理学联合分子对接探究玉屏风散治疗荨麻疹的作用机制  

Study on the Mechanism of Yupingfengsan in Treating UrticariaBased on Network Pharmacology Combined withMolecular Docking Technology

作　　者：武燕[1] 李春雨[1] WU Yan;LI Chunyu(Anhui College of Traditional Chinese Medicine,Wuhu 241000,China)

机构地区：[1]安徽中医药高等专科学校,安徽芜湖241000

出　　处：《湖北民族大学学报（医学版）》2021年第2期11-17,共7页Journal of Hubei Minzu University(Medical Edition)

基　　金：2020年度安徽中医药高专校级自然科学研究重点项目。

摘　　要：目的基于网络药理学联合分子对接探究玉屏风散治疗荨麻疹的分子作用机制。方法经TCMSP数据库检索玉屏风散所有药物的成分并进行ADME筛选得到活性成分,在Uniport数据库检索其发挥治疗作用可能的基因靶点;借助GeneCards、PharmGKB等数据库检索荨麻疹相关基因靶点,利用Cytoscape软件构建药物-活性成分-靶基因-疾病网络;借助String 11.0系统构建PPI网络,并进行拓扑学特征分析,筛选核心基因;利用R语言的clusterProfiler包对核心基因进行GO、KEGG富集分析;利用AutoDock Vina软件对疾病靶蛋白及药物活性成分进行分子对接验证。结果共筛选出玉屏风散活性成分45个,潜在作用靶点194个,荨麻疹相关基因靶点1071个,玉屏风散与荨麻疹交集基因靶点86个。PPI网络分析显示,玉屏风散对荨麻疹发挥治疗作用的核心基因靶点有PTGS2、VEGFA、ICAM1、EGF等11个。GO富集分析显示,相关生物过程(BP)1870个,分子功能(MF)123个,细胞成分(CC)52个;KEGG富集分析显示,相关作用通路141条。分子对接结果显示,玉屏风散活性成分槲皮素、β-谷甾醇、芒柄花黄素等与核心基因靶点AKT12、PTGS2、IL4等有较好的结合活性。结论玉屏风散可能以槲皮素、β-谷甾醇等为物质基础,作用于免疫功能,细胞的炎性反应及氧化应激反应的相关靶点及通路,多成分、多靶点、多通路、相互协同治疗荨麻疹。Objective To explore the mechanism of Yupingfengsan in treating urticaria based on network pharmacology combined with molecular docking technology.Methods Active ingredients of YPFS were searched by TCMSP datebases,and screened on the basis of ADME parameters,the possible targets of each active ingredient were screened by Uniprot datebases.The possible targets of urticaria were explored through the datebases such as GeneCards,OMIM,PharmGKB.Cytoscape software was used to construct a drug-active ingredient-target gene-disease network.PPI network were drawn using the String database and analyzed topologically to screen core genes.The clusterProfiler package of R language was used for GO and KEGG enrichment analysis of core genes.The AutoDock Vina software was used to verify the molecular docking of disease target proteins and active ingredients of drugs.Results 45 active ingredients and 194 potential targets of YPFS were obtained.1071 related targets of urticarial and 86 intersection targets of medicine and disease were obtained.PPI network analysis indicated the PTGS2,VEGFA,ICAM1 and other 11 targets may be sign targets for the treatment of urticaria.A total of 1870 biological process(BP)entries,123 molecular function(MF)entries,and 52 cellular component(CC)entries were obtained by GO enrichment analysis.A total of 141 signaling pathways were screened by KEGG enrichment analysis.Molecular docking results indicated that quercetin,β-sitosterol,and formononetin had good binding activity to core targets such as AKT12,PTGS2,and IL4.Conclusion The YPFS regarding quercetin,β-sitosterol,and formononetin as material bases may have therapeutic effects on urticaria by regulating immune,inflammation response,and oxidative stress response related targets and pathways,in the way of multi-component,multi-target,and multi-pathways.

关 键 词：玉屏风散 荨麻疹 网络药理学 分子对接 分子机制 

分 类 号：R269[医药卫生—中西医结合] R285.5[医药卫生—中医外科学]