内科2025，Vol.20Issue(1)：62-69,8.DOI:10.16121/j.cnki.cn45-1347/r.2025.01.11
基于网络药理学和分子对接探究桃红四物汤治疗白癜风的作用机制
Network pharmacology-and molecular docking-based exploration of mechanism of Taohong Siwu Decoction in the treatment of vitiligo
摘要
Abstract
Objective To explore the mechanism of Taohong Siwu Decoction in the treatment of vitiligo based on network pharmacology and molecular docking technology.Methods The active ingredients and potential targets of Taohong Siwu Decoction were screened out among the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform,PubChem database,SwissTargetPrediction database,and relevant literatures,the GeneCards,DrugBank,and TTD databases were used to screen disease-related targets,and the UniProt database was used to standardize the gene names of the target proteins.Intersection of the potential targets and the disease-related targets was taken,and the Cytoscape 3.7.1 software was used to construct a"component-target"network diagram;the STRING database was used to obtain the protein-protein interaction(PPI)network diagram of the intersectional targets,and the Cytoscape 3.7.1 software was employed to visualize the network diagram and conduct topological analysis.The DAVID database was used to perform Gene Ontology(GO)enrichment analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analysis on the key targets.The main active ingredients and key targets were verified by molecular docking technology.Results A total of 59 potential active ingredients were screened out,and 20 potential targets for Taohong Siwu Decoction in the treatment of vitiligo were obtained.In the"component-target"network diagram,the components with the top three degree value were as follows:quercetin,with 12 action targets;kaempferol,with 8 action targets;and luteolin,with 7 action targets.In the PPI network diagram,the key targets with the top three degree value were serine/threonine-protein kinase 1(AKT1),acetylcholinesterase(AChE),and myeloperoxidase(MPO).A total of 24 items were screened out by GO enrichment analysis,including 13 biological processes,8 molecular functions,and 3 cell components.A total of 3 pathways were screened out through KEGG pathway enrichment analysis:the insulin resistance pathway,the cholinergic synapse pathway,and the diabetic cardiomyopathy pathway.The results of molecular docking showed that quercetin,kaempferol,and luteolin all exhibited good binding activities with AKT1,AChE,and MPO.Conclusion In the treatment of vitiligo,Taohong Siwu Decoction is characterized by multiple components,multiple targets,and multiple pathways.It may exert its therapeutic effect on vitiligo through acting on targets such as AKT1,AChE,and MPO by its active components like quercetin,kaempferol,and luteolin and regulating the insulin resistance pathway,cholinergic synapse pathway,and diabetic cardiomyopathy pathway.关键词
分子对接/网络药理学/桃红四物汤/白癜风/作用机制Key words
Molecular docking/Network pharmacology/Taohong Siwu Decoction/Vitiligo/Mechanism of action分类
医药卫生引用本文复制引用
黎广勇,周莉,饶丹,杨增颖,吴青,冯娜娜,黎红..基于网络药理学和分子对接探究桃红四物汤治疗白癜风的作用机制[J].内科,2025,20(1):62-69,8.基金项目
江西省抚州市社会发展指导性科技计划项目(抚科社字[2022]9号-58) （抚科社字[2022]9号-58）
