基于网络药理学及分子对接技术探讨四逆散“异病同治”失眠和功能性胃肠病的共同作用机制  

Exploring the mechanism of action of Sini Powder in treating insomnia and functional gastrointestinal diseases with different diseases based on network pharmacology and molecular docking

作　　者：单贝贝 李娜[1] 刘佳玮 王岳青 谢颖桢[1] SHAN Beibei;LI Na;LIU Jiawei;WANG Yueqing;XIE Yingzhen(Department of Brain Diseases,Dongzhimen Hospital,Beijing University of Chinese Medicine,Beijing 100700,China)

机构地区：[1]北京中医药大学东直门医院脑病科,100700 [2]山西中医药大学第一临床医学院脑病科

出　　处：《环球中医药》2024年第9期1758-1767,共10页Global Traditional Chinese Medicine

基　　金：国家重点研发计划(2017YFC1700101);北京市科技计划(Z191100006619065)。

摘　　要：目的运用网络药理学方法探索四逆散“异病同治”失眠与功能性胃肠病的共同作用机制。方法通过TCMSP数据库、Swiss ADME网站获取各中药的活性成分及活性筛选评估,利用SwissTarget Prediction预测其潜在靶点;在GeneCards、OMIM、TTD及DisGeNET数据库中搜索失眠、功能性胃肠病的相关靶点基因数据,将中药靶点与疾病靶点进行交集获得共同靶点,并基于STRING平台得到中药疾病共有靶点蛋白互作网络关系,并导入Cytoscape软件开展可视化分析;利用DAVID数据库对共有靶点开展GO和KEGG富集分析。利用Autodock vina 1.1.2对关键活性成分及核心靶点进行分子对接。结果经筛选最终获得四逆散主要活性成分122个,其中关键活性成分主要为7-甲氧基-2-甲基异黄酮、7-乙酰氧基-2-甲基异黄酮、5,7,4-三甲氧基黄酮、黄烷酮、紫檀素等;药物疾病共同靶点123个,关键核心靶点为蛋白激酶B1、淀粉样前体蛋白、肿瘤坏死因子、核受体亚家族3C组成员1、单胺氧化酶A等;获取GO富集876个,KEGG通路富集139个,其相关信号通路主要包括神经活性配体—受体相互作用途径、癌症信号、神经退行性变的途径—多种疾病、钙信号、环磷酸腺苷等通路;分子对接提示关键活性成分与核心靶点具有良好结合力。结论四逆散“异病同治”失眠和功能性胃肠病涉及多成分、多靶点、多途径,可能通过调节炎症反应、抗氧化应激、调控神经内分泌、参与细胞代谢等作用发挥对失眠与功能性胃肠病的共同治疗作用。Objective Explore the joint mechanism of Sini Powder in treating insomnia and functional gastrointestinal diseases using network pharmacology methods.Methods Obtain the active ingredients and activity screening evaluation of various traditional Chinese medicines through the TCMSP database and Swiss ADME website,and predict their potential targets using SwissTarget Prediction;Search for target gene data related to insomnia and functional gastrointestinal diseases in GeneCards,OMIM,TTD,and DisGeNET databases.Intersect traditional Chinese medicine targets with disease targets to obtain common targets.Based on the STRING platform,obtain the protein interaction network relationships of common targets in traditional Chinese medicine diseases,and import them into Cytoscape software for visualization;conduct GO and KEGG enrichment analysis on common targets using the DAVID database.Utilize Autodock vina 1.1.2 for molecular docking of key active ingredients and core targets.Results After screening,122 main active ingredients of Sini Powder were obtained,among which the key active ingredients were 7-methoxy-2-methylisoflavone,7-acetoxy-2-methylisoflavone,5,7,4-trimethoxyflavone,flavanone,and rosewood extract;123 common targets for drug diseases,with key core targets including AKT1,APP,TNF,NR3C1,MAOA,etc;obtained 876 GO enriched and 139 KEGG pathway enriched pathways,which mainly include neural active ligand receptor interaction pathways,cancer signaling,neurodegenerative pathways-multiple diseases,calcium signaling,cAMP and other pathways;molecular docking suggests that key active ingredients have good binding power with core targets.Conclusion Sini Powder’s“Same Treatment for Different Diseases”involves multiple components,targets,and pathways in the treatment of insomnia and functional gastrointestinal diseases.It may exert a joint therapeutic effect on insomnia and functional gastrointestinal diseases by regulating inflammatory response,antioxidant stress,regulating neuroendocrine function,and participating in cel

关 键 词：四逆散 失眠 功能性胃肠病 网络药理学 异病同治 作用机制 

分 类 号：R96[医药卫生—药理学]