基于网络药理学与分子对接探究连脂清肠汤治疗溃疡性结肠炎的作用机制  

Mechanism of action of Lianzhi Qingchang decoction in treatment of ulcerative colitis:A study based on network pharmacology and molecular docking

作　　者：崔松香 毛银枫 陆为民[1] CUI Songxiang;MAO Yinfeng;LU Weimin(The Affiliated Hospital of Nanjing University of Chinese Medicine,Nanjing 210029,Jiangsu,China;Wuxi Hospital Affiliated to Nanjing University of Chinese Medicine,Wuxi 214072,Jiangsu,China)

机构地区：[1]南京中医药大学附属医院,江苏南京210029 [2]南京中医药大学无锡附属医院,江苏无锡214072

出　　处：《湖南中医杂志》2022年第11期160-168,共9页Hunan Journal of Traditional Chinese Medicine

基　　金：国家中医药管理局“国医大师徐景藩学术经验传承研究室”建设项目(国中医药人教发[2010]59号)。

摘　　要：目的:应用网络药理学与分子对接技术探究连脂清肠汤(LQD)治疗溃疡性结肠炎(UC)的作用机制。方法:利用TCMSP和TCMID数据库收集LQD的活性成分及靶点,通过GeneCard、OMIM及TTD数据库获取UC疾病靶点,将药物与疾病靶点匹配得到共同靶点,使用Cytoscape软件构建“中药-成分-靶点-疾病”网络图,将关键靶点导入STRING平台构建PPI网络,并用DAVID数据库对关键靶点进行基因本体(GO)功能、京都基因与基因组百科全书(KEGG)通路富集分析,利用Auto Dock Tools对筛选所得活性成分与靶点蛋白进行分子对接验证。结果:获得LQD有效活性成分123种,LQD作用靶点216个,UC靶点1189个,共同靶点117个。LQD治疗UC的主要活性成分包括槲皮素、山柰酚、柚皮素、甘草查尔酮a、芒柄花黄素等。核心靶基因包括信号转录活化因子3(STAT3)、转录因子激活蛋白1(JUN)、丝氨酸/苏氨酸激酶1(AKT1)、核转录因子-κB p65(RELA)、白细胞介素-6(IL-6)等。GO功能主要包括RNA聚合酶Ⅱ启动子转录的正调控、凋亡过程的负调控、细胞核、细胞溶质、细胞质、蛋白结合、酶结合等。KEGG通路主要有癌症通路、TNF信号通路、PI3K-Akt信号通路等。分子对接结果表明核心成分与核心靶点结合性较好。结论:LQD治疗UC具有多组分、多靶点和多通路的特点。Objective:To investigate the mechanism of action of Lianzhi Qingchang decoction(LQD)in the treatment of ulcerative colitis(UC)based on network pharmacology and molecular docking.Methods:TCMSP and TCMID databases were used to collect the active components and targets of LQD,and GeneCard,OMIM,and TTD databases were used to obtain the disease targets of UC.The common targets of the drug and disease targets were obtained,and Cytoscape software was used to construct a“traditional Chinese medicine-component-target-disease”network.The key targets were imported into STRING platform to construct a protein-protein interaction network,and DAVID database was used to perform gene ontology(GO)functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analysis.Auto Dock Tools were used to perform molecular docking validation for the active components and the target proteins.Results:A total of 123 active components were obtained for LQD,as well as 216 action targets of LQD,1189 targets of UC,and 117 common targets.The main active components of LQD in the treatment of UC included quercetin,kaempferol,naringenin,licochalcone A,and formononetin,and the core target genes included STAT3,JUN,AKT1,RELA,and IL-6.GO functions mainly included positive regulation of RNA polymerase II promoter transcription,negative regulation of apoptosis,cell nucleus,cytosol,cytoplasm,protein binding,and enzyme binding,and KEGG pathways mainly included cancer pathway,the TNF signaling pathway,and the PI3K-Akt signaling pathway.Molecular docking results showed good binding abilities between the core components and the core targets.Conclusion:LQD has the features of multiple components,targets,and pathways in the treatment of UC.

关 键 词：溃疡性结肠炎 连脂清肠汤 分子对接 作用机制 网络药理学 

分 类 号：R259.746.2[医药卫生—中西医结合]