基于网络药理学和分子对接技术探讨温阳抗寒汤治疗支气管哮喘的作用机制  

To explore the mechanism of Wenyang Kanghan Decoction in treating bronchial asthma based on network pharmacology and molecular docking technology

作　　者：李庭灏 梁瑞 唐凌[1] 李少滨[1] 吴银根[1] 方泓[1] LI Ting-hao;LIANG Rui;TANG Ling(不详;Department of TCM Prevention and Health Care,Longhua hospital affiliated to Shanghai university of traditional Chinese medicine,Shanghai 200032,China)

机构地区：[1]上海中医药大学附属龙华医院中医预防保健科,上海200032 [2]上海中医药大学附属龙华医院心病科,上海200032

出　　处：《中国处方药》2023年第4期5-11,共7页Journal of China Prescription Drug

基　　金：医疗机构治未病服务能力项目(省级中医治未病中心能力建设项目——治未病服务网络建设2020-2021);龙华医院科技创新项目(CX202006)。

摘　　要：目的采用网络药理学和分子对接技术探讨温阳抗寒汤治疗支气管哮喘的潜在作用机制。方法基于中药系统药理学数据库与分析平台TCMSP获取温阳抗寒汤有效活性成分及其靶点,通过Gene Cards、OMIM、Pharm GKB、TTD、Drug Bank数据库获取哮喘相关靶点,将药物靶点与疾病靶点映射得到温阳抗寒汤治疗支气管哮喘的预测靶点。使用Cytoscape软件绘制药物活性成分-靶点网络图,使用String数据库构建蛋白互作网络,使用R语言进行GO富集分析和KEGG通路富集分析,预测温阳抗寒汤治疗支气管哮喘的作用机制,使用Auto Dock Tools、Autodock vina、Pymol软件进行分子对接预测和部分对接结果可视化。结果筛选得到温阳抗寒汤作用于支气管哮喘的有效活性成分115个,检索得到支气管哮喘相关的靶点4802个,温阳抗寒汤与支气管哮喘的交集靶点86个,关键有效成分包括槲皮素、山奈酚、木犀草素、汉黄芩素、黄芩苷、柚皮素等,涉及的核心靶点包括HIF1A、TP53、AKT1、ESR1等。通过GO分析(P<0.05)得到GO条目1866个,其中包括生物过程(BP)条目1672个,细胞组成(CC)43个,分子功能(MF)条目151个,涉及细胞外刺激的反应、对异型生物质刺激等。KEGG通路富集(P<0.05)得到通路149条,其中P53信号通路、IL-17信号通路、PI3K-Akt信号通路、TNF信号通路可能为治疗支气管哮喘的潜在信号通路。将涉及的核心靶点与中药活性成分进行分子对接,结果显示温阳抗寒汤的有效活性成分与选定的支气管哮喘的靶点均有较好的结合活性。结论温阳抗寒汤主要通过HIF1A、TP53、AKT1、ESR1等靶点作用于P53信号通路、IL-17信号通路、PI3K-Akt信号通路、TNF信号通路等通过减轻气道炎症反应、抑制气道重塑等发挥治疗作用。Objective To explore the potential mechanism of Wenyang Kanghan Decoction in treating bronchial asthma by network pharmacology and molecular docking technology.Methods The effective active ingredients and targets of Wenyang Kanghan Decoction were obtained based on TCMSP,the pharmacological database and analysis platform of TCM system,and the targets of asthma were obtained from GeneCards,OMIM,PharmGKB,TTD and DrugBank databases.The drug target and disease target were mapped to get the prediction target of Wenyang Kanghan Decoction in treating bronchial asthma.Cytoscape software was used to draw the drug active component-target network diagram,String database was used to construct protein interaction network,R language was used for GO enrichment analysis and KEGG pathway enrichment analysis,and the mechanism of action of Wenyang Kanghan Decoction in treating bronchial asthma was predicted.AutoDockTools,Autodock Vina and Pymol software were used for molecular docking prediction and partial docking results visualization.Results 115 active components of Wenyang Kanghan Decoction on bronchial asthma were screened,4,802 targets related to bronchial asthma were retrieved,86 intersection targets of Wenyang Kanghan Decoction and bronchial asthma were retrieved,and the key active components included quercetin,kaneferol,luteolin,hanbaicarin,baicalin,naringin,etc.The core targets involved include HIF1A,TP53,AKT1,ESR1 and so on.Through GO analysis(P<0.05),1,866 GO items were obtained,including 1,672 biological process(BP)items,43 cell composition(CC)items,and 151 molecular function(MF)items,involving extracellular stimulation response and heterologous biomass stimulation,etc.KEGG pathway enrichment(P<0.05)resulted in 149 pathways,among which the P53 signaling pathway,IL-17 signaling pathway,PI3K-Akt signaling pathway and TNF signaling pathway may be potential signaling pathways for the treatment of bronchial asthma.The molecular docking of the core targets and the active ingredients of traditional Chinese medicine showed that

关 键 词：温阳抗寒汤 支气管哮喘 网络药理学 分子对接 靶点 作用机制 

分 类 号：R285[医药卫生—中药学]