摘要
目的:应用网络药理学和分子对接方法预测健脾缩泉方治疗小儿遗尿症的核心成分、靶点及通路,并探讨其潜在作用机制。方法:基于中药系统药理学数据库与分析平台(TCMSP)检索健脾缩泉方活性成分及对应靶点,并检索Swiss Target Prediction数据库以分别对成分及靶点信息进行增补,应用GeneCards、NCBI、OMIM、CTD等数据库搜索小儿遗尿症相关靶点,运用Venny绘制韦恩图以获取健脾缩泉方与小儿遗尿症的交集靶点,应用STRING数据库平台分析交集靶点的蛋白质–蛋白质相互作用网络信息,应用Cytoscape 3.10.0软件完成信息可视化及拓扑分析,应用Metascape平台进行基因本体论(GO)功能富集分析及京都基因与基因组百科全书(KEGG)通路富集分析,最后运用AutoDock Vina软件完成分子对接。结果:共获得健脾缩泉方活性成分106个,健脾缩泉方–小儿遗尿症交集靶点120个,核心靶点20个,核心靶点共涉及825个GO富集条目及186条KEGG信号通路。预测出健脾缩泉方治疗小儿遗尿症的关键活性成分可能为槲皮素、山柰酚、木犀草素、β–谷甾醇等,主要涉及肿瘤坏死因子(Tumor Necrosis Factor,TNF)、白细胞介素–6(Interleukin–6,IL–6)、白细胞介素–1β(Interleukin–1 Beta,IL–1β)、C–X–C基序趋化因子配体8(Cysteine X Chemokine Ligand 8,CXCL8)等核心靶点,并通过TNF信号通路、白细胞介素–17(Interleukin–17,IL–17)信号通路及晚期糖基化终末产物(Advanced Glycation End Product,AGE)–晚期糖基化终末产物受体(Advanced Glycation End Product Receptor,RAGE)通路等信号通路发挥治疗小儿遗尿症的作用。分子对接结果表明,槲皮素、山柰酚和木犀草素与TNF、IL–6和IL–1β具有良好的结合活性。结论:推测健脾缩泉方治疗小儿遗尿症是基于药物与疾病之间的“多成分–多靶点–多通路”协同作用实现的,研究成果可为后续的药理及临床应用提供理论参考。
Objective:To predict the core components,targets,and pathways of the Jianpi Suoquan prescription(健脾缩泉方)in the treatment of enuresis in children by network pharmacology and molecular docking methods,and to explore its potential action mechanism.Methods:The active components and corresponding targets of the Jianpi Suoquan prescription were retrieved from the TCMSP database,and the information of active components and corresponding targets was supplemented after searching relevant data from the Swiss Target Prediction database.The related targets of enuresis in children were searched from the GeneCards,NCBI,OMIM,and CTD databases.The Venny was used to draw the Venny diagram to obtain the intersection targets of the Jianpi Suoquan prescription and enuresis in children.The STRING database platform was used to analyze the protein-protein interaction network information of the intersection targets.The Cytoscape 3.10.0 software was used to complete information visualization and topological analysis.The Metascape platform was used for GO analysis and KEGG enrichment analysis.Finally,the AutoDock Vina software was used for molecular docking.Results:A total of 106 active components of the Jianpi Suoquan prescription were obtained.There were 120 intersection targets of the Jianpi Suoquan prescription and enuresis in children,with 20 core targets.The core targets involved 825 GO enrichment items and 186 KEGG signaling pathways.It was predicted that the key active components of the Jianpi Suoquan prescription in the treatment of enuresis in children might be quercetin,kaempferol,luteolin,β-sitosterol,etc.,mainly involving core targets such as TNF,IL-6,IL-1β,and CXCL8,which mainly exerted therapeutic effects on enuresis in children through signaling pathways such as the TNF signaling pathway,IL-17 signaling pathway,and AGE-RAGE pathway.The molecular docking results indicated that quercetin,kaempferol,and luteolin had good binding activities with TNF,IL-6,and IL-1β.Conclusion:It is speculated that the therapeutic effects of the Jianpi Suoquan prescription on enuresis in children is based on the“multiple components-multiple targets-multiple pathways”synergistic interaction between medicines and diseases,and the research result can provide theoretical references for subsequent pharmacological and clinical applications.
出处
《中医临床研究》
2025年第26期90-99,共10页
Clinical Journal Of Chinese Medicine
关键词
网络药理学
分子对接
健脾缩泉方
小儿遗尿症
Network pharmacology
Molecular docking
The Jianpi Suoquan prescription
Enuresis in children
