广西医学2023，Vol.45Issue(19)：2379-2384,2398,7.DOI:10.11675/j.issn.0253-4304.2023.19.15
基于网络药理学和分子对接技术探究黄芪-地黄药对治疗糖尿病的作用机制
Mechanism of Hedysarum multijugum-Rehmanniae radix praeparata drug pair for the treatment of diabetes mellitus:an exploration based on network pharmacology and molecular docking technique
摘要
Abstract
Objective To explore the mechanism of Hedysarum multijugum-Rehmanniae radix praeparata drug pair for the treatment of diabetes mellitus based on network pharmacology and molecular docking technique.Methods The active chemical components of Hedysarum multijugum and Rehmanniae radix praeparata were screened by the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform and Integrative Pharmacology-based Research Platform of Traditional Chinese Medicine,respectively,and then the effect targets of active chemical components were obtained through the SwissTargetPrediction database.Targets related to diabetes mellitus were retrieved from the GeneCards©and DisGeNET databases.The intersection of aforementioned targets was obtained,and the protein-protein interaction(PPI)network of intersection targets was established by using the STRING platform and Cytoscape software.The Cytoscape software was used to establish drugs-components-targets-diseases network for screening core active chemical components.The functional enrichment analysis and pathway enrichment analysis were performed on intersection targets by employing the Metascape software.The AutoDock Tools 1.5.7 software was used to perform molecular docking analysis on the core active chemical components and the core targets.Results A total of 12 active chemical components of Rehmanniae radix praeparata and 13 active chemical components of Hedysarum multijugum were screened;moreover,there were 582 effect targets of active chemical components,1646 targets related to diabetes mellitus,and 176 intersection targets.The core targets of Hedysarum multijugum-Rehmanniae radix praeparata drug pair for the treatment of diabetes mellitus were serine/threonine protein kinase(AKT)1,tumor necrosis factor(TNF),GAPDH,epidermal growth factor receptor(EGFR),proto-oncogene tyrosine-protein kinase(SRC),and the core active chemical components were 3,9-di-O-methylnissolin,jaranol,geniposide,isorhamnetin,kaempferol,and quercetin.Biological processes involved in the intersection targets were response to hormone,response to inorganic compound,and cell responses to nitrogenous complexes,etc.,cellular compositions in the intersection targets were membrane raft,membrane microdomain,and perinuclear region of cytoplasm,etc.,molecular functions in the intersection targets were phosphotransferase activity with alcohol group as receptor,protein kinase activity,kinase activity,etc.,and signaling pathways in the intersection targets were phosphatidylinositol 3-kinase(PI3K)/AKT signaling pathway,insulin signaling pathway,insulin resistance,signaling pathway of advanced glycation end product(AGE)-receptor for AGE(RAGE)in diabetic complications,TNF signaling pathway,hypoxia inducible factor 1(HIF-1)signaling pathway,etc.The results of molecular docking revealed that all core active chemical components were in favorable binding with the core targets.Conclusion The active chemical components of Hedysarum multijugum-Rehmanniae radix praeparata drug pair in terms of 3,9-di-O-methylnissolin,jaranol,geniposide,isorhamnetin,kaempferol,and quercetin,etc.,may regulate PI3K/AKT signaling pathway,insulin signaling pathway,insulin resistance,AGE-RAGE signaling pathway in diabetic complications,HIF-1 signaling pathway,and TNF signaling pathway,etc.,so as to exert therapeutic effects on diabetes mellitus through acting on AKT1,TNF,GAPDH,EGFR,SRC,and other targets.关键词
糖尿病/黄芪/地黄/药对/作用机制/网络药理学/分子对接Key words
Diabetes mellitus/Hedysarum multijugum/Rehmanniae radix praeparata/Drug pair/Mechanism/Network pharmacology/Molecular docking分类
医药卫生引用本文复制引用
李杜廉,陶晓静,程辉标..基于网络药理学和分子对接技术探究黄芪-地黄药对治疗糖尿病的作用机制[J].广西医学,2023,45(19):2379-2384,2398,7.基金项目
广西中医药大学自然科学研究项目(2020QN022) （2020QN022）
