基于网络药理学研究黄连-半夏药对治疗代谢综合征作用机制  

Research on the Mechanism of Huanglian(Coptidis Rhizoma)-Banxia(Pinelliae Rhizoma)on Treating Metabolic Syndrome Based on Network Pharmacology

作　　者：王诗怡 杨宇峰[1] 石岩[1] WANG Shiyi;YANG Yufeng;SHI Yan(Liaoning University of Traditional Chinese Medicine,Shenyang 110847,Liaoning,China)

机构地区：[1]辽宁中医药大学,辽宁沈阳110847

出　　处：《辽宁中医药大学学报》2022年第5期60-66,共7页Journal of Liaoning University of Traditional Chinese Medicine

基　　金：国家重点基础研究发展计划(973计划)(2013CB532004);辽宁省“兴辽英才计划”青年拔尖人才资助项目(XLYC1807145)。

摘　　要：目的基于网络药理学和分子对接的方法探讨黄连-半夏药对治疗代谢综合征的作用机制。方法利用TCMSP中药系统药理学数据库收集黄连、半夏的化合物及有效靶点;利用GeneCards、TTD、DrugBank、CTD等数据库筛选疾病靶点,取交集并绘制维恩图;运用Cytoscape软件构建疾病-药物-活性成分-关键靶点网络;从STING数据库构建靶点蛋白互作(PPI)网络;应用Cluster Profiler R包进行靶点GO功能富集分析和KEGG通路富集分析,预测其作用机制,并绘制柱状图及气泡图使结果可视化。选取PPI网络中相互作用前5的靶标和含靶点与最多的化合物进行对接。结果获得27个活性化合物,药物靶点211个,疾病靶点15087个,交集靶点196个。PPI网络关键靶点包括JUN、MAPK1、AKT1、TNF、TP53等。GO功能分析黄连-半夏治疗MS的作用机制可能主要与核糖核酸聚合酶Ⅱ启动子转录正调控、信号转导、DNA模板转录的正向调节等生物过程有关,同时有质膜、胞液、细胞外空间等多种物质参与,涉及蛋白结合、酶结合、转录因子活性和序列特异性脱氧核糖核酸结合、相同蛋白质结合等分子功能。通过KEGG通路富集分析,得到114条通路,包括癌症途径、乙型肝炎、神经活性配体-受体相互作用、HTLV-1感染、PI3K-Akt等信号通路。分子对接表明,quercetin(槲皮素)与5个关键候选靶蛋白(JUN、MAPK1、AKT1、TNF、TP53)有较好地结合性。结论该研究初步预判黄连-半夏药对可能通过靶向作用关键蛋白和重要通路达到治疗代谢综合征的作用,有望对治疗代谢综合征提供新的证据和研究思路。Objective Based on the method of network pharmacology and molecular docking,to explore the mechanism of Huanglian(Coptidis Rhizoma)-Banxia(Pinelliae Rhizoma)medicine on the treatment of metabolic syndrome.Methods Using TCMSP Chinese medicine system pharmacology database to collect the compounds and effective targets of Huanglian(Coptidis Rhizoma)and Banxia(Pinelliae Rhizoma);use GeneCards,TTD,DrugBank,CTD and other databases to screen disease targets,take intersections and draw Venn diagrams;use Cytoscape software to construct diseases-drug-active ingredient-key target network;construct target protein interaction(PPI)network from STING database;carry out target GO function enrichment analysis and KEGG pathway enrichment analysis,predict its mechanism of action,and draw columns.The graph and bubble chart are visualized.The top five interacting targets in the PPI network and the compound containing the most targets and the most are selected for docking.Results Obtained 27 active compounds,211 drug targets,15087 disease targets,and 196 intersection targets.The key targets of PPI network include JUN,MAPK1,AKT1,TNF,TP53,etc.GO functional analysis the mechanism of action of Huanglian(Coptidis Rhizoma)-Banxia(Pinelliae Rhizoma)in the treatment of MS may be mainly related to biological processes such as the positive regulation of ribonucleic acid polymeraseⅡpromoter transcription,signal transduction,and the positive regulation of DNA template transcription.At the same time,there are plasma membrane,cytosol,The participation of various substances in the extracellular space involves molecular functions such as protein binding,enzyme binding,transcription factor activity,sequence-specific DNA binding,and the same protein binding.Through enrichment analysis of KEGG pathway,114 pathways were obtained,including cancer pathway,hepatitis B,neuroactive ligand-receptor interaction,HTLV-1 infection,PI3K-Akt and other signaling pathways.Molecular docking showed that quercetin has good binding properties with five key candidate tar

关 键 词：黄连 半夏 代谢综合征 网络药理学 分子对接 

分 类 号：R285.5[医药卫生—中药学]