儿科药学杂志2025，Vol.31Issue(1)：13-22,10.DOI:10.13407/j.cnki.jpp.1672-108X.2025.01.003
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
摘要
Abstract
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-receptoractivation,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 characteristics of Yuebi decoction in the treatment of enuresis through multi-components,multi-pathways,and multi-targets,and predict the possible action mechanism of Yuebi decoction in regulating the cellular response to organic macrocyclic compounds,circulation system,response to external stimuli,hormone response,and MAPK cascade through the pathways of neural active ligand-receptor interactions,chemical carcinogenesis-receptor activation,and cancer signaling pathways,providing a theoretical basis for further research on the active components and mechanism of Yuebi decoction.关键词
网络药理学/分子对接/小儿遗尿/越婢汤Key words
network pharmacology/molecular docking/enuresis in children/Yuebi decoction分类
医药卫生引用本文复制引用
徐衍燊,孙香娟,童敏,王颖,曾思寻,张丰华..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[J].儿科药学杂志,2025,31(1):13-22,10.基金项目
国家自然科学基金青年基金项目,编号81503617. （）
