基于网络药理学及分子对接探讨加味逍遥丸治疗围绝经期综合征作用机制  

Discussion on the Mechanism of Jiawei Xiaoyao Pills for Treating Menopausal Syndrome Based on Network Pharmacology and Molecular Docking

作　　者：马贝贝 田颖颖 李依林 王婷婷 杨海润 张志聪 杨硕 曹欣垚 左泽平 王志斌 MA Beibei;TIAN Yingying;LI Yilin;WANG Tingting;YANG Hairun;ZHANG Zhicong;YANG Shuo;CAO Xinyao;ZUO Zeping;WANG Zhibin(Pharmaceutical Factory of Beijing Tongrentang Technology Development Co.,Ltd.,Beijing 100079,China;School of Chinese Materia Medica,Beijing University of Chinese Medicine,Beijing 102488,China)

机构地区：[1]北京同仁堂科技发展股份有限公司制药厂,北京100079 [2]北京中医药大学中药学院,北京102488

出　　处：《中国中医药图书情报杂志》2024年第4期74-81,共8页Chinese Journal of Library and Information Science for Traditional Chinese Medicine

基　　金：国家重点研发计划(2019YFC1711400)。

摘　　要：目的 基于网络药理学和分子对接技术探讨加味逍遥丸治疗围绝经期综合征的作用机制。方法通过TCMSP数据库收集加味逍遥丸组方药物的活性成分,检索GeneCards、OMIM、PharmGKB及DrugBank数据库获得围绝经期综合征相关靶点,使用R4.0.2软件程序包将药物活性成分与疾病靶点取交集作为关键靶点,上传至STRING平台构建蛋白相互作用网络;使用R4.0.2软件程序包进行GO及KEGG通路富集分析;应用Cytoscape3.9.1软件构建中药-活性成分-靶点网络,使用CytoNCA插件进行网络拓扑分析;运用AutoDock Vina 1.1.2软件进行分子对接。结果 加味逍遥丸治疗围绝经期综合征的主要活性成分共127种,包括槲皮素、木犀草素、山柰酚、7-甲氧基-2-甲基异黄酮、β-谷甾醇、甘草查尔酮A、豆甾醇、柚皮素、芒柄花黄素等;核心靶点包括PTGS2、ESR1、AR、NOS2、PPARG、NCOA2、SCN5A、ADRB2等;GO富集结果包括对外源性刺激的反应、对氧化应激的反应、腺体发育等,KEGG富集分析主要涉及PI3K/Akt、脂质和动脉粥样硬化、AGE-RAGE、MAPK等信号通路;分子对接显示,核心靶点与主要活性成分对接活性较强。结论 加味逍遥丸可通过多成分、多靶点、多通路治疗围绝经期综合征。Objective To explore the mechanism of Jiawei Xiaoyao Pills in the treatment of menopausal syndrome based on network pharmacology and molecular docking technology.Methods The active components of Jiawei Xiaoyao Pills were collected through TCMSP database,and GeneCards,OMIM,PharmGKB and DrugBank databases were retrieved to obtain targets related to menopausal syndrome.R 4.0.2 packages were used to take the intersection of drug active components and disease targets as key targets,and then they were uploaded to the STRING platform to construct a protein-protein interaction network;GO and KEGG pathway enrichment analysis was performed using R 4.0.2 packages;Cytoscape 3.9.1 software was used to construct a Chinese materia medicaactive components-target network,CytoNCA plugin was used for network topology analysis;AutoDock Vina 1.1.2software was used for molecular docking.Results The results showed that there were 127 kinds of key active components of Jiawei Xiaoyao Pills,including quercetin,luteolin,kaempferol,7-methoxy-2-methyl isoflavone,betasitosterol,licochalcone A,stigmasterol,naringenin and formononetin etc.;core targets for the treatment of menopausal syndrome were PTGS2,ESR1,AR,NOS2,PPARG,NCOA2,SCN5A,ADRB2,etc.;the GO enrichment results included response to xenobiotic stimulus,response to oxidative stress,gland development,etc.,and KEGG enrichment analysis mainly involved PI3K/Akt,lipid and atherosclerosis,AGE-RAGE,MAPK and other signaling pathways;molecular docking showed that the core targets had strong docking activity with the main active components.Conclusion Jiawei Xiaoyao Pills can treat menopausal syndrome through multiple components,targets,and pathways.

关 键 词：加味逍遥丸 网络药理学 分子对接 作用机制 围绝经期综合征 

分 类 号：R271.11[医药卫生—中医妇科学]