摘要
目的基于网络药理学及分子对接技术探讨归脾汤治疗儿童过敏性紫癜的作用机制。方法通过BATMAN-TCM数据库检索归脾汤中12味中药的活性成分及其作用靶点,通过GeneCards数据库获取儿童过敏性紫癜相关靶点,取二者交集的靶点作为归脾汤治疗儿童过敏性紫癜的相关靶点。使用Cytoscape 3.5.3软件构建归脾汤治疗儿童过敏性紫癜的“成分-靶点”网络以筛选主要活性成分。通过STRING数据库及Cytoscape 3.5.3软件构建交集靶点的蛋白-蛋白相互作用网络,并通过拓扑参数分析筛选出核心靶点。运用DAVID数据库对核心靶点进行基因本体论(GO)功能富集分析和京都基因与基因组百科全书(KEGG)通路富集分析。使用AutoDock Vina软件对选取的核心靶点及其对应活性成分进行分子对接。结果共获得归脾汤的活性成分411个及其作用靶点2193个,儿童过敏性紫癜相关靶点715个,取交集后获得223个归脾汤治疗儿童过敏性紫癜的相关靶点。交集靶点对应的活性成分有230个,通过构建“成分-靶点”网络获得桦木醇、β-紫罗兰酮等10个主要活性成分。筛选出TGF-β1、IL-6、TNF、IL-17A、FOXP3等35个核心靶点。GO功能富集分析结果显示,核心靶点涉及的生物过程主要与炎症反应、免疫应答、内皮的保护等有关,涉及的细胞组分主要与溶酶体和滤泡的生成有关,涉及的分子功能主要与各种激酶的活性代谢和血小板的活性有关。KEGG通路富集分析结果显示,核心靶点主要富集在TLR、NF-κB、MAPK、JAK/STAT、PI3K/AKT等信号通路。选取核心靶点TGF-β1进行分子对接,结果显示,有11个活性成分与TGF-β1的结合活性较好(结合能<-5 kal/mol)。结论归脾汤治疗儿童过敏性紫癜的作用机制可能与其多种活性成分通过调控TGF-β1、IL-6、TNF、IL-17A、FOXP3等靶点及TLR、NF-κB、MAPK、JAK/STAT、PI3K/AKT等信号通路,来调节Th17/调节性T淋巴细胞平衡�
Objective To explore the mechanism of Guipi Decoction for the treatment of children with allergic purpura based on network pharmacology and molecular docking technique.Methods The active components and their effect targets of 12 Traditional Chinese Medicines of Guipi Decoction were retrieved from the BATMAN-TCM database,and then the targets related to allergic purpura in children were obtained through the GeneCards database;furthermore,the intersection of the two was acquired as the relevant targets of Guipi Decoction for the treatment of children with allergic purpura.The"components-targets"network of Guipi Decoction for the treatment of children with allergic purpura was established to screen main active components by using the Cytoscape 3.5.3 software.The protein-protein interaction network of intersection targets was established through the STRING database and Cytoscape 3.5.3 software,and the core targets were screened through topological parameter analysis.The Gene Ontology(GO)functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analysis were performed on core targets by employing DAVID database.The molecular docking was performed on core targets and their corresponding active components screened by using the AutoDock Vina software.Results A total of 411 active components and 2193 effect targets,as well as 715 targets related to allergic purpura in children were obtained;in addition,223 relevant targets of Guipi Decoction for the treatment of children with allergic purpura were obtained after intersection acquired.There were 230 active components corresponding to intersection targets,and through establishing"components-targets"network,a total of 10 main active components with respect to betulin,beta-ionone,etc.,were screened out.A total of 35 core targets in terms of TGF-β1,IL-6,TNF,IL-17A,and FOXP3,etc.,were screened out.The results of GO functional enrichment analysis revealed that the biological processes involved in the core targets were mainly related to in
作者
叶书含
赵润元
廖永州
YE Shuhan;ZHAO Runyuan;LIAO Yongzhou(The First School of Clinical Medicine,Guangzhou University of Chinese Medicine,Guangzhou 510405,Guangdong,China;Department of Pediatrics,the First Affiliated Hospital of Guangzhou University of Chinese Medicine,Guangzhou 510405,Guangdong,China)
出处
《广西医学》
CAS
2023年第10期1193-1199,共7页
Guangxi Medical Journal
关键词
儿童过敏性紫癜
归脾汤
作用机制
网络药理学
分子对接技术
Allergic purpura in children
Guipi Decoction
Mechanism
Network pharmacology
Molecular docking technique
