目的:基于网络药理学和分子对接探讨银翘散治疗儿童抽动障碍(tic disorder,TD)的潜在药理机制.方法:借助中药系统药理数据库和分析平台(TCMSP)检索筛选银翘散的活性成分,利用TCMSP,SwissTargetPrediction数据库和TargetNet服务器对银翘散活性成分的靶点进行预测,通过比较毒物基因组学数据库(Comparative Toxicogenomics Database,CTD)和人类基因数据库(The Human Gene Database,GeneCards)获取抽动障碍(Tic Disorder,TD)的相关靶点.通过Venny图网站(http://bioinformatics.psb.ugent.be/webtools/Venn/)取银翘散活性成分靶点与TD相关靶点交集,获取银翘散治疗TD的潜在靶点.利用Cytoscape 3.8.0对有效成分及治疗靶点进行可视化,构建"中药-有效成分-治疗靶点"网络.借助STRING 11.0数据库构建蛋白互作网络,同时借助Cyto-scape 3.8.0软件中CytoHubba计算网络中节点的拓扑参数,筛选出网络中的关键靶点.利用R语言的"ClusterProfiler"包对潜在治疗靶点进行基因本体论(Gene Ontology,GO)和京都基因与基因组百科全书(Kyoto Encyclopedia of Genes and Genomes,KEGG)通路富集分析.最后,借助AutoDock Vina(Vina)平台进行分子对接,预测银翘散主要有效成分与关键靶点的结合度.结果:通过筛选得到银翘散的有效成分173个,预测靶点407个;TD相关靶点307个,银翘散治疗TD的治疗靶点共41个,其中ALB、IL-6、AKT1、APP、NR3C1等靶点在银翘散治疗TD的生物网络中具有关键作用,主要涉及神经递质传递信号、炎症、免疫等信号转导通路.分子对接结果显示银翘散活性成分与ALB、IL6、AKT1等关键靶点具有较高结合能力.结论:银翘散治疗TD的途径可能是多种活性成分和靶点的相互作用,通过调控免疫、炎症、神经递质等多条通路干预神经信号的传递.
To Explore the Mechanism of Yinqiao Powder in Treating Children with Tic Disorder from the Perspective of the Lung Based on Network Pharmacology and Molecular Docking
Objective:To investigate the potential pharmacological mechanisms of Yinqiao Powder in the treatment of tic dis-order(TD)in children,utilizing network pharmacology and molecular docking methods.Methods:The active components of Yin-qiao Powder were identified and screened using the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP).The targets of these active components were predicted through TCMSP,the SwissTargetPrediction database,and the TargetNet server,while targets related to tic disorder(TD)were retrieved from the Comparative Toxicogenomics Data-base(CTD)and the GeneCards human gene database.Potential targets of Yinqiao Powder for TD treatment were obtained by in-tersecting the active component targets with the TD-related targets using the Venny map website.The active components and ther-apeutic targets were visualized with Cytoscape 3.8.0 software,constructing a network of"Traditional Chinese Medicine active components-therapeutic targets."The protein interaction network was built using the STRING 11.0 database,and key targets within the network were identified by calculating topological parameters with CytoHubba in Cytoscape 3.8.0.The"ClusterProfil-er"package in R language was employed to analyze the gene ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment of potential therapeutic targets.Finally,molecular docking was conducted using the AutoDockVina(Vina)platform to predict the binding affinity between the main active components and key targets of Yinqiao Powder.Results:Screening revealed 173 active components and 407 predictive targets of Yinqiao Powder,with 307 targets related to TD.There are 41 targets of Yinqiao Powder involved in the treatment of TD,among which ALB,IL-6,AKT1,APP,NR3C1,and other tar-gets play a crucial role in the biological network of Yinqiao Powder for TD treatment.These targets are mainly associated with sig-naling pathways such as neurotransmitters,inflammation,and immunity.Molecular docking results showed that the active compo-nents of Yinqiao Powder have high binding affinity to key targets such as ALB,IL-6,and AKT1.Conclusion:The therapeutic pathway of Yinqiao Powder for TD may involve the interaction of various active ingredients and targets,regulating immune,in-flammatory,neurotransmitter,and other pathways to modulate neuronal signal transmission.
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