基于网络药理学和分子对接探讨越婢汤治疗小儿遗尿的作用机制  

Mechanism of Yuebi Decoction in the Treatment of Enuresis in Children Based on Network Pharmacology and Molecular Docking

作　　者：徐衍燊 孙香娟[2] 童敏 王颖[1] 曾思寻 张丰华[1] Xu Yanshen;Sun Xiangjuan;Tong Min;Wang Ying;Zeng Sixun;Zhang Fenghua(Chengdu University of Traditional Chinese Medicine,Chengdu 611137,China;Affiliated Hospital of Chengdu University of Traditional Chinese Medicine,Chengdu 610032,China;College of Pediatrics,Henan University of Chinese Medicine,Zhengzhou 450046,China)

机构地区：[1]成都中医药大学,成都611137 [2]成都中医药大学附属医院,成都610032 [3]河南中医药大学儿科医学院,郑州450046

出　　处：《儿科药学杂志》2025年第1期13-22,共10页Journal of Pediatric Pharmacy

基　　金：国家自然科学基金青年基金项目,编号81503617。

摘　　要：目的:基于网络药理学和分子对接探讨越婢汤治疗小儿遗尿的机制。方法:运用中药系统药理学数据库与分析平台(TCMSP)及查阅文献筛选越婢汤中各中药的活性成分;利用TCMSP及SwissTargetPrediction数据库获取活性成分及潜在靶点。运用OMIM、GeneCards、DrugBank数据库获取遗尿疾病靶点;运用Venny 2.1平台获得越婢汤治疗遗尿的潜在靶点,STRING平台构建潜在靶点间或作网络图;采用CytoScape软件构建药物-活性成分-交集靶点网络图。通过MetaScape数据库对潜在靶点进行基因本体论(GO)生物功能分析和京都基因和基因组百科全书(KEGG)通路富集分析。并运用PubChem数据库、Chem 3D软件、蛋白质数据库(PDB)、AutoDock、PyMOL软件对药物活性成分及关键靶点进行分子对接。结果:从越婢汤中共获得141个有效成分,得到135个越婢汤治疗小儿遗尿的潜在靶点,这些靶点主要涉及细胞对有机环化合物的反应、循环系统、对外来刺激的反应、激素应答及丝裂原活化蛋白激酶(MAPK)级联调控等生物学进程;并主要富集在神经活性配体受体相互作用、化学致癌-受体激活、癌症等信号通路中;分子对接验证显示对接得分<-5 kcal/mol占83.3%,表明大部分成分与靶点的结合活性好。结论:通过网络药理学和分子对接验证了越婢汤通过多成分、多途径、多靶点治疗遗尿的特点,预测了越婢汤可能通过神经活性配体受体相互作用、化学致癌-受体激活、癌症信号通路等途径调控细胞对有机环化合物的反应、循环系统、对外来刺激的反应、激素应答及MAPK级联调控等生物学进程治疗遗尿的可能作用机制,为进一步研究越婢汤的活性成分及作用机制提供理论依据。Objective:To probe into the mechanism of Yuebi decoction in the treatment of enuresis in children based on network pharmacology and molecular docking.Methods:The Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP) and literature review were used to screen the active components of traditional Chinese medicines in Yuebi decoction,the active components and potential targets were obtained by TCMSP and SwissTargetPrediction databases.Targets of enuresis were obtained by OMIM,GeneCards and DrugBank databases.Venny 2.1 platform was used to obtain the potential targets of Yuebi decoction in the treatment of enuresis.STRING platform was used to construct the network diagram of potential targets.CytoScape software was used to construct the network diagram of drug-active component-intersection targets.Genetic ontological(GO) biological function analysis and Kyoto encyclopedia of genes and genomes(KEGG) pathway enrichment analysis were performed for potential targets through the MetaScape database.In addition,PubChem database,Chem 3D software,Protein Data Bank(PDB),AutoDock,and PyMOL software were used to perform molecular docking of drug active components and key targets.Results:A total of 141 active components were obtained from Yuebi decoction,and 135 potential targets of Yuebi decoction in the treatment of enuresis in children were obtained,which were mainly involved in biological processes such as cellular response to organic macrocyclic compounds,circulation system,response to external stimuli,hormone response,and cascade modulation of mitogen-activated protein kinase(MAPK),and mainly enriched in signaling pathways such as neural active ligand-receptor interactions,chemical carcinogenesis-receptor activation,and cancer signaling pathway.The molecular docking validation showed that the docking score <-5 kcal/mol accounted for 83.3% of the total,indicating good binding activity of most components to the targets.Conclusion:The network pharmacology and molecular docking verify the charac

关 键 词：网络药理学 分子对接 小儿遗尿 越婢汤 

分 类 号：R726.9[医药卫生—儿科]