湿疹2号方治疗儿童特应性皮炎的网络药理学和分子对接研究  

A network pharmacology and molecular docking study on treating atopic dermatitis in children with the Shizhen No.2 prescription

作　　者：钟为祥 黎婷 庄翔莉 郑健[2] ZHONG Weixiang

机构地区：[1]福建中医药大学,福建福州350122 [2]福建中医药大学附属人民医院,福建福州350004

出　　处：《中医临床研究》2024年第13期19-25,共7页Clinical Journal Of Chinese Medicine

摘　　要：目的:运用网络药理学和分子对接研究湿疹2号方治疗儿童特应性皮炎的作用机制。方法:通过中药系统药理数据库与分析平台(TCMSP)获取湿疹2号方药物的活性成分,从SwissTargetPrediction、PubChem数据库中获取活性成分相关靶点,在DisGeNET、GeneCards中检索儿童特应性皮炎疾病有关靶点,二者取交集即为湿疹2号方治疗儿童特应性皮炎的潜在靶点,利用Cytoscape 3.9.1软件构建“复方-活性成分-靶点”网络。将潜在靶点导入STRING数据库进行蛋白质-蛋白质相互作用网络分析,通过DAVID数据库进行基因本体论(GO)功能分析和京都基因与基因组百科全书(KEGG)通路富集分析,利用AutoDock、PyMol进行分子对接及可视化。结果:获得湿疹2号方药物活性成分33个、相关靶点620个、疾病靶点1 493个、潜在靶点208个。主要活性成分:黄芩素、杨芽黄素、芹菜素、紫草素、木犀草素等;核心靶点:SRC酪氨酸激酶(Src Tyrosine Kinase,SRC)、白细胞介素-6(Interleukin-6,IL-6)、血管细胞附着分子1(Vascular Cell Adhesion Molecule 1,VCAM1)、丝裂原活化蛋白激酶(Mitogen-activated Protein Kinase,MAPK)1、MAPK3等;关键通路:辅助性T细胞(T Helper Cell,Th)17细胞分化、肿瘤坏死因子(Tumor Necrosis Factor,TNF)信号通路、T细胞受体信号通路等。结论:湿疹2号方可能主要通过Th17细胞分化、TNF信号通路、T细胞受体信号通路等发挥治疗儿童特应性皮炎的作用。Objective:To investigate the action mechanism of the Shizhen No.2 prescription(湿疹2号方)on atopic dermatitis in children using network pharmacology and molecular docking.Methods:Active components of the Shizhen No.2 prescription were obtained from TCMSP database.SwissTargetPrediction and PubChem databases were used to obtain active ingredient related targets.GeneCards and DisGeNET were used to retrieve relevant targets of atopic dermatitis in children.The intersection targets of active ingredient related targets and atopic dermatitis in children related targets were the potential targets of the Shizhen No.2 prescription on atopic dermatitis in children.The compound-active component-target network was constructed by Cytoscape 3.9.1 software.The potential targets were imported into STRING database for PPI network analysis.The GO and KEGG enrichment analyses were performed by DAVID database,and AutoDock and PyMol were used for molecular docking and visualization.Results:A total of 33 active components of the Shizhen No.2 prescription,620 related targets,1493 disease targets,and 208 potential targets were obtained finally.The main active ingredients included baicalein,tectochrysin,apigenin,shikonin,luteolin,etc..Core targets included SRC,IL-6,VCAM1,MAPK1,MAPK3,etc..The key pathways included Th17 differentiation,TNF signaling pathway,T cell receptor signaling pathway,etc..Conclusion:The Shizhen No.2 prescription may achieve the effect on atopic dermatitis in children mainly through Th17 cell differentiation,TNF signaling pathway, T cell receptor signaling pathway, etc.

关 键 词：湿疹2号方 儿童特应性皮炎 网络药理学 分子对接 作用机制 

分 类 号：R272[医药卫生—中医儿科学]