基于网络药理学和分子对接技术探讨防风通圣丸治疗荨麻疹的可行性  

Feasibility of Fangfeng Tongsheng Wan(防风通圣丸)in the treatment of urticaria based on network pharmacology and molecular docking

作　　者：张锐 顾志荣[2] 吕鑫 马转霞 祁梅[2] 葛斌[2] ZHANG Rui;GU Zhirong;LYU Xin;MA Zhuanxia;QI Mei;GE Bin(College of Pharmacy,Gansu University of Chinese Medicine,Lanzhou,Gansu,730101,China;Department of Pharmacy,Gansu Provincial People's Hospital,Lanzhou,Gansu,730000,China)

机构地区：[1]甘肃中医药大学药学院,甘肃兰州730101 [2]甘肃省人民医院药剂科,甘肃兰州730000

出　　处：《甘肃中医药大学学报》2022年第6期35-43,共9页Journal of Gansu University of Chinese Medicine

基　　金：甘肃省中医药管理局科研项目(GZK-2019-41);甘肃省人民医院研发攻关项目(18GSSY2-3)。

摘　　要：目的基于网络药理学和分子对接技术探讨防风通圣丸治疗荨麻疹的作用机制。方法通过中药系统药理学数据库与分析平台(TCMSP)检索防风通圣丸中各味中药的化学成分和潜在作用靶点,借助GeneCards、在线人类孟德尔遗传(OMIM)数据库检索荨麻疹的相关靶点;通过UniProt数据库将靶点进行基因转换,将药物与疾病交集靶点导入Cytoscape和STRING数据库,分别构建“药物-成分-靶点-疾病”和蛋白质-蛋白质相互作用(PPI)网络;然后利用DAVID数据库对其核心靶点进行基因本体(GO)富集分析和京都基因与基因组百科全书(KEGG)通路分析;最后利用Autodock软件进行分子对接。结果筛选出防风通圣丸主要活性成分为槲皮素、山奈酚、木犀草素、β-谷甾醇、汉黄芩素、刺槐素,排名前六的蛋白为白细胞介素-6(IL-6)、血管内皮生长因子-A(VEGFA)、半胱天冬氨酸蛋白酶3(CASP3)、表皮生长因子受体(EGFR)、细胞周期蛋白D1(CCND1)、受体酪氨酸激酶erbB-2(ERBB2);GO富集分析共得到63个条目,KEGG通路81条,主要涉及炎症反应调节、免疫调节、激素水平等方面;分子对接结果显示,防风通圣丸中的主要活性成分均能与核心靶点进行自发结合,其结合能均≤-5.0 kJ/mol。结论防风通圣丸治疗荨麻疹的作用机制可能与其多个化学成分通过多靶点、多通路参与抗炎和免疫调节等作用有关。Objective To explore the action mechanism of Fangfeng Tongsheng Wan(防风通圣丸)in the treatment of urticaria based on network pharmacology and molecular docking technology.MethodsThe chemical constituents and potential targets of each TCM in Fangfeng Tongsheng Wan were retrieved by TCMSP,and the related targets of urticaria were retrieved by GeneCards and online human Mendelian Genetics(OMIM)database.Gene transformation of targets was performed through UniProt database,and drug and disease intersection targets were imported into Cytoscape and STRING databases to construct drug-composition-target-disease and protein-protein interaction(PPI)networks,respectively.Then DAVID database was used for gene ontology(GO)enrichment analysis and Kyoto Encyclopedia of Genes and Genomes(KECG)pathway analysis.Finally,Autodock software was used for molecular docking.ResultsThe main active components of Fangfeng Tongsheng Wan were quercetin,kaempferol,luteolin,β-sitosterol,hanbaicalein and robinin.The top six proteins were interleukin-6(IL-6),vascular endothelial growth factor-A(VECFA),Caspase 3(CASP3),epidermal growth factor receptor(EGFR),cyclin D1(CCND1),and receptor tyrosine kinase erbB-2(ERBB2).A total of 63 items were obtained by GO enrichment analysis,including 81 KEGG pathways,which were mainly involved in the regulation of inflammatory response,immune regulation and hormone levels.The results of molecular docking showed that the main active components in Fangfeng Tongsheng Wan could spontaneously bind with the core target,and the binding energies were all equal or less than-5.0 kJ/mol.Conclusion The mechanism of Fangfeng Tongsheng Wan in the treatment of urticaria may be related to its multiple chemical components participating in anti-inflammatory and immune adjustment effects through multi-target and multi-pathway.

关 键 词：防风通圣丸 荨麻疹 网络药理学 分子对接 作用机制 

分 类 号：R285.6[医药卫生—中药学] R275.982.4[医药卫生—中医学]