表没食子儿茶素没食子酸酯对结肠炎作用的网络药理学分析及分子对接验证  

Network Pharmacology Mining and Molecular Docking Verification of the Effect of Epigallocatechin Gallate on Colitis

作　　者：袁文强 杨柳婵 陈晨 崔德军[1] Yuan Wenqiang;Yang Liuchan;Chen Chen;Cui Dejun(Department of Gastroenterology,Guizhou Provincial People's Hospital,Guiyang 550002,China;School of Medicine,Guizhou University,Guiyang 550025,China)

机构地区：[1]贵州省人民医院消化内科,贵州贵阳550002 [2]贵州大学医学院,贵州贵阳550025

出　　处：《亚太传统医药》2023年第12期157-164,共8页Asia-Pacific Traditional Medicine

基　　金：贵州省人民医院国家自然科学基金培育基金(黔科合平台人才[2018]5764-11)。

摘　　要：目的:预测表没食子儿茶素没食子酸酯(EGCG)缓解溃疡性结肠炎(UC)的可能的作用靶点及机制。方法:利用SwissTargetPrediction数据库和中药系统药理数据分析平台(TCMSP)检索EGCG相关靶基因。从GeneCards、DisGeNET、TTD和PharmGkb数据库中获得UC相关靶基因。将UC和EGCG相互作用的靶点进行差异分析、GO功能注释和KEGG通路富集分析。借助STRING数据库获取交集靶点蛋白-蛋白相互作用(PPI)网络,并通过Cytoscape 3.7.1软件进行可视化及拓扑学分析获得潜在关键靶点。筛选出的关键靶点通过PyMOL、AutoDock Vina等软件进行分子对接验证。结果:筛选出52个EGCG相关UC的靶基因。GO功能注释得到1928个条目,如细胞增殖、氧化应激反应等。KEGG富集分析得到147个条目,如脂质与动脉硬化、PI3K-AKT Signaling Pathway、MAPK Signaling Pathway等通路。通过分子对接验证,发现EGCG与7个关键靶基因MAPK1、FOS、JUN、AKT1、TNF、HIF1A、RELA具有较强的结合能力。结论:EGCG通过调节多靶点、多信号通路作用UC。Objective:To explore the mechanism and the possible targets of epigallocatechin gallate(EGCG)in alleviating ulcerative colitis(UC).Methods:EGCG-related target genes were mined using SwissTargetPrediction database and Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP).The target genes were extracted from the GeneCards,DisGeards,and the TCMSP.UC-related target genes were obtained from GeneCards,DisGeNET,TTD and PharmGkb database.Then,Obtain UC and EGCG interacting targets for differential analysis,GO functional enrichment and KEGG pathway enrichment analysis to obtain potential key targets and signaling pathways.STRING database was used to obtain the protein-protein interaction(PPI)network of intersection targets,and Cytoscape 3.7.1 software was used for visualization and topological analysis to obtain potential key targets.The screened key targets were validated by molecular docking with PyMOL,AutoDock Vina and other software.Results:52 targets of EGCG-related UC were screened out.1928 entries were obtained from GO functional annotation,such as cell proliferation,oxidative stress response,etc.147 entries were obtained from KEGG enrichment analysis,such as lipid and atherosclerosis,PI3K-AKT signaling pathway,MAPK signaling pathway and other pathways.Through molecular docking verification,it was found that EGCG had strong binding power with the seven hub target genes MAPK1,FOS,JUN,AKT1,TNF,HIF1A,and RELA.Conclusion:EGCG alleviates UC targets and mechanisms by regulating multi-target and multi-signal pathways.

关 键 词：表没食子儿茶素没食子酸酯 溃疡性结肠炎 网络药理学 分子对接 

分 类 号：R284[医药卫生—中药学] R259[医药卫生—中医学]