基于网络药理学及分子对接探究益气聪明汤治疗阿尔茨海默病的作用机制  

Yiqi Congming Decoction(益气聪明汤)on Treatment of Alzheimer's Disease Based on Network Pharmacology and Molecular Docking

作　　者：朱昱林 张林[1] 方德宇[1] 赵丹玉[1] 李硕[1] 倪菲[1] 张彬彬 郭星池 ZHU Yulin;ZHANG Lin;FANG Deyu;ZHAO Danyu;LI Shuo;NI Fei;ZHANG Binbin;GUO Xingchi(Liaoning University of Traditional Chinese Medicine,Shenyang 110847,Liaoning,China;79th Army Hospital,Liaoyang 111010,Liaoning,China)

机构地区：[1]辽宁中医药大学,辽宁沈阳110847 [2]陆军第79集团军医院,辽宁辽阳111010

出　　处：《实用中医内科杂志》2022年第5期93-97,I0020-I0023,共9页Journal of Practical Traditional Chinese Internal Medicine

基　　金：辽宁省教育厅科研项目(L202026);辽宁中医药大学大学生创新创业训练计划(201910162029);。

摘　　要：目的利用网络药理学和分子对接技术探究益气聪明汤治疗阿尔茨海默病(alzheimer disease,AD)的作用机制。方法使用中药系统药理数据库(TCMSP)检索益气聪明汤的化学成分和靶点,使用Comparative Toxicogenomics Data-base、GeneCards数据库获取AD的靶点,使用String、DIP数据库及Cytoscape3.8.0构建益气聪明汤治疗AD的蛋白-蛋白相互作用网络(PPI),并开展GO和KEGG富集分析,最后使用Autodock Vina进行分子对接并使用Discovery Studio进行对接模拟。结果共筛选出56个活性成分,161个作用靶点,699个疾病相关靶点,“药物-活性成分-作用靶点”共有195个节点和873条边。9个核心靶点分别涉及:ESR1、AR、CASP3、JUN、HSP90AA1、NOS3、MMP9、BCL2L1、TNF。GO富集分析显示其主要生物学过程均围绕着突触传递过程展开。KEGG富集的主要作用通路为神经活性配体受体相互作用、钙信号、雌激素信号、cAMP信号和cGMP-PKG信号通路。分子对接结果显示Xambioona等9个关键成分与核心靶点稳定结合。结论益气聪明汤治疗AD的活性成分为Xambioona、吉利宁、吴茱萸次碱、光甘草定、菜豆异黄素、杜仲黄酮、黄连碱、shinpterocarpin和灌木远志酮,作用通路相关系统为信号传导、神经、内分泌和免疫系统。Objective To explore the mechanism of Yiqi Congming Decoction(益气聪明汤)in the treatment of Alzheimer's disease(AD)through network pharmacology and molecular docking technology.Methods The active compounds and targets of Yiqi Congming Decoction were searched by TCMSP,and AD targets were obtained by Comparative Toxicogenomics Database and Genecards Database.String,DIP database and Cytoscape 3.8.0 to construct the protein-protein interaction network(PPI)of Yiqi Congming Decoction in the treatment of AD,GO and KEGG enrichment analyses were performed,AutoDock Vina was used for molecular docking and Discovery Studio was used for docking simulation.Results 66 compounds,239 corresponding targets and 699 disease-related targets were screened,195 nodes and 873 edges are in"drug-active ingredient-target".The 9 key targets involved:ESR1,AR,CASP3,JUN,HSP90AA1,NOS3,MMP9,BCL2L1,TNF.The function enrichment analysis of GO showed that the main biological processes were around synaptic transmission.The main pathways of KEGG enrichment involved in Neuroactive ligand-receptor interaction,Calcium signaling pathway,Estrogen signaling pathway,cAMP signaling pathway and cGMP-PKG signaling pathway.Molecular docking results showed that 9 key compounds such as Xambioona,etc had stable binding with core targets.Conclusion The active ingredients of Yiqi Congming Decoction in the treatment of AD included Xambi-oona,Girinimbin,rutaecarpine,Glabridin,Phaseolinisoflavan,euchrenone,coptisine,shinpteroca-rpin and Frutinone A.The pathways mainly involved in Signal transduction system,nervous system,endocrine system and immune system.

关 键 词：阿尔茨海默病 益气聪明汤 痴呆 网络药理学 网络构建 富集分析 分子对接 作用机制 

分 类 号：R289.5[医药卫生—方剂学]