网络药理学联合GEO芯片及分子对接探讨通窍活血汤治疗阿尔茨海默病的机制  

Mechanisms of Tqhxd on Treating Alzheimer’s Disease Explored by Geo Gene Chips Combined with Network Pharmacology and Molecular Docking

作　　者：王伟[1,2] 宫秀群 WANG Wei;GONG Xiu-Qun(Department of Neurology,Yancheng First Hospital,Afiliated Hospital of Nanjing University Medical School/The First people's Hospital of Yancheng,Yancheng 224001,China;Yancheng Psychiatric and Psychological Disorders Clinical and Transformation Institute,Yancheng 224001,China;Department of Neurology,Afiliated Hospital of Anhui University of Science and Technology,Huainan232001,China)

机构地区：[1]南京大学医学院附属盐城第一医院/盐城市第一人民医院神经内科,江苏盐城224001 [2]盐城市精神心理疾病临床与转化研究所,江苏盐城224001 [3]安徽理工大学附属医院神经内科,安徽淮南232001

出　　处：《中国药物经济学》2022年第10期92-101,105,共11页China Journal of Pharmaceutical Economics

基　　金：安徽省教育厅重点项目(KJ2021A0434)。

摘　　要：目的通过网络药理学联合GEO芯片和分子对接预测通窍活血汤(TQHXD)治疗阿尔茨海默病(AD)的核心成分及分子靶点。方法通过中药系统药理学数据库分析平台(TCMSP)、中医药综合数据库(TCMID)筛选TQHXD的活性成分和疾病靶点;R软件分析GEO芯片AD差异基因;通过String数据库对药物-疾病交集基因构建蛋白质-蛋白质相互作用(PPI)网络;通过Cytoscape软件对PPI网络进行拓扑学分析及核心靶点筛选;R软件进行基因本体(GO)、京都基因和基因组百科全书(KEGG)通路富集分析;通过AutoDock vina、Pymol进行分子对接和结果展示。结果共获得TQHXD107个活性成分,对应236个作用靶点;1262个AD差异基因;药物与疾病交集基因31个;基因富集分析多与炎症相关;筛选得到TQHXD的核心活性成分quercetin、luteolin、ellagic acid、paeoniflorin及核心靶点NFKBIA、IL6、CCL2;分子对接显示TQHXD核心成分与核心靶点之间有较好的结合活性。结论TQHXD可能通过参与炎症信号通路及相关生物功能作用于NFKBIA、IL6、CCL2等疾病靶点,发挥治疗AD作用。Objective To predict the core components and molecular targets of Tongqiao Huoxue Decoction for Alzheimer`s disease through network pharmacological combined GEO chip and molecular docking analysis methods.Methods TCMSP,TCMID database filtering the active ingredients and disease targets of Tongqiao Huoxue Decoction,R software analysis GEO chip obtains the AD difference gene,through the String database to build PPI networks for drug-disease intersection genes,Cytoscape software was used for network topology analysis and core target screening of PPI network,R software was used for GO and KEGG enrichment analysis,and AutoDock Vina and Pymol were used for molecular docking and results display.Results A total of 107active components of Tongqiao Huoxue Decoction were obtained,corresponding to 236 targets,1262 AD differential genes were obtained by GEO chip analysis,31 genes associated with drugs and diseases;Enrichment analysis was mostly associated with inflammation.The core activities of Tongqiao Huoxue Decoction were Quercetin,Luteolin,Ellagic acid and Paeoniflorin,and the core targets were NFKBIA,IL6 and CCL2.Molecular docking was used to verify the good binding activity between the core components and core targets of TQHXD.Conclusion TQHXD may be involved in inflammatory signaling pathways and related biological functions,acting on NFKBIA,IL6,and CCL2 to exert therapeutic effects in Alzheimer’s disease.

关 键 词：网络药理学 GEO芯片 通窍活血汤 阿尔茨海默病 分子对接 

分 类 号：R592[医药卫生—老年医学] R285.5[医药卫生—内科学]