基于网络药理学与分子对接探讨全真一气汤治疗慢性阻塞性肺疾病的作用机制  

Mechanism of action of Quanzhen Yiqi decoction in treatment of chronic obstructive pulmonary disease:A study based on network pharmacology and molecular docking

作　　者：王慧 李剑庆 张真 谭光波[2] WANG Hui;LI Jianqing;ZHANG Zhen;TAN Guangbo(Hunan University of Chinese Medicine,Changsha 410208,Hunan,China;The Affiliated Hospital of Hunan Academy of Chinese Medicine,Changsha 410006,Hunan,China)

机构地区：[1]湖南中医药大学,湖南长沙410208 [2]湖南省中医药研究院附属医院,湖南长沙410006

出　　处：《湖南中医杂志》2023年第5期169-177,共9页Hunan Journal of Traditional Chinese Medicine

基　　金：国家自然科学基金面上项目(81473564)。

摘　　要：目的:通过网络药理学及分子对接技术探讨全真一气汤治疗慢性阻塞性肺疾病(COPD)的作用机制。方法:通过TCMSP、ETCM筛选全真一气汤活性成分,利用TCMSP和Swiss Target Prediction数据库预测潜在靶点,通过GeneCards、DisGeNET、DrugBank数据库收集COPD靶点,并取疾病及药物靶点交集。利用Cytoscape 3.9.1软件构建药物-成分-靶点可视化网络,利用STRING平台构建交集靶点的蛋白质-蛋白质相互作用(PPI)网络图并筛选核心靶点,利用Metascape平台对交集靶点进行基因本体(GO)功能和京都基因与基因组百科全书(KEGG)通路富集分析。关键成分和核心靶点蛋白采用Auto Dock Vina进行分子对接。结果:筛选得到全真一气汤有效成分44种,作用靶点295个,疾病靶点1865个,核心靶点为转录激活因子3(STAT3)、肉瘤基因(SRC)、丝氨酸/苏氨酸蛋白激酶1(AKT1)、肿瘤蛋白p53(TP53)、丝裂原活化蛋白激酶1(MAPK1)、染色体基因(JUN)、人雌激素受体α(ESR1);GO功能主要涉及对无机物的反应、蛋白激酶活性、膜筏等,KEGG信号通路主要涉及磷脂酰肌醇-3-激酶-蛋白激酶B(PI3K-Akt)、丝裂原活化蛋白激酶(MAPK)、肿瘤坏死因子(TNF)等;分子对接结果显示关键成分与核心靶点结合较好。结论:全真一气汤可通过多成分、多靶点、多途径治疗COPD,本研究结果为中医药治疗COPD的实验研究提供了参考。Objective:To investigate the mechanism of action of Quanzhen Yiqi decoction in the treatment of chronic obstructive pulmonary disease(COPD)based on network pharmacology and molecular docking.Methods:TCMSP,ETCM was used to screen for the active components of Quanzhen Yiqi decoction,and TCMSP and Swiss Target Prediction databases were used to predict potential targets;GeneCards,DisGeNET,and DrugBank databases were used to obtain the targets of COPD,and intersecting targets were obtained for disease targets and drug tar-gets.Cytoscape 3.9.1 was used to construct a drug-component-target visualized network;STRING platform was used to construct a protein-protein interaction network and screen for the core targets;Metascape platform was used to perform gene ontology(GO)functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analysis of intersecting targets.Auto Dock Vina was used for molecular docking be-tween the key components and the core target proteins.Results:The above analyses obtained 44 effective constitu-ents of Quanzhen Yiqi decoction,295 action targets,and 1865 disease targets,with the core targets of STAT3,SRC,AKT1,TP53,MAPK1,JUN,and ESR1.GO functional terms mainly involved response to inorganic substance,pro-tein kinase activity,and membrane raft,and KEGG signaling pathways mainly involved PI3K-Akt,MAPK,and TNF.Molecular docking showed good binding between the key components and the core targets.Conclusion:Quanzhen Yiqi decoction can exert a therapeutic effect on COPD through multiple components,targets,and path-ways,which provides a reference for experimental studies on traditional Chinese medicine treatment of COPD.

关 键 词：慢性阻塞性肺疾病 全真一气汤 网络药理学 分子对接 作用机制 

分 类 号：R259.63[医药卫生—中西医结合]