基于网络药理学和分子对接技术探究大黄素抗骨质疏松的作用机制  

Study on the mechanism of emodin against osteoporosis based on network pharmacology and molecular docking technology

作　　者：张丽娟 汤新乐 张裕祥[2] 梁静[2] ZHANG Lijuan;TANG Xinle;ZHANG Yuxiang;LIANG Jing(Traditional Chinese Medicine Hospital of Urumqi,Urumqi,830000,China;The Sixth Affiliated Hospital of Xinjiang Medical University,Urumqi,830000,China)

机构地区：[1]乌鲁木齐市中医医院,乌鲁木齐830000 [2]新疆医科大学第六附属医院,乌鲁木齐830000

出　　处：《新疆医学》2024年第1期12-16,29,共6页Xinjiang Medical Journal

基　　金：乌鲁木齐市中医医院科技计划项目(项目编号:ZYY202301);自治区卫生健康青年医学科技人才专项科研项目(项目编号:WJWY-202332)。

摘　　要：目的采用网络药理学方法和分子对接技术探究大黄素治疗骨质疏松的作用机制。方法利用Pubchem数据库获取大黄素的化学代表结构,借助中药系统药理学数据库与分析平台(TCMSP)数据库检索获得大黄素的分子靶点,利用DisGenNet数据库获取骨质疏松的治疗相关靶点,利用Venny 2.1.0网站构建维恩图筛选大黄素潜在靶点与骨质疏松共有靶点,导入Cytoscape3.2.1软件构建“大黄素-靶点”网络图,采用R软件与Bioconductor工具包进行关键靶基因GO与KEGG功能富集分析,通过文献分析大黄素治疗骨质疏松的作用机制,筛选结合能较低的靶标蛋白。结果通过TCMSP数据库共检索到31个大黄素靶点,此外从DisGenNet中获得1084个骨质疏松作用靶点,其中共有靶点14个,采用R软件与Bioconductor工具包进行关键靶基因GO分析与KEGG功能富集分析,大黄素可能通过调节IL-17信号通路、MAPK信号通路、肿瘤坏死因子信号通路和PPAR信号通路治疗骨质疏松。结论大黄素能通过多途径、多靶点发挥抗骨质疏松的作用,并可能通过HSP90AA1、SLC2A1、PPARG和MYC等蛋白发挥特定生物学作用。Objective To explore the mechanism of emodin in the treatment of osteoporosis by network pharmacological method and molecular docking technology.Methods The Pubchem database was used to obtain the chemical representative structure of emodin,the TCM systematic pharmacology database and analysis platform(TCMSP)database was used to retrieve the molecular target of emodin,the DisGenNet database was used to obtain the treatment related target of osteoporosis,and Venny 2.1.0 website was used to build a Venny map to screen the potential target of emodin and the common target of osteoporosis,Import the Cytoscape 3.2.1 software to build the“emodin target”network diagram,use R software and Bioconductor toolkit to conduct the function enrichment analysis of key target genes GO and KEGG,analyze the mechanism of emodin in treating osteoporosis through literature,and screen target proteins with low binding capacity.Results 31 emodin targets were retrieved from TCMSP database.In addition,1084 osteoporosis targets were obtained from DisGenNet,including 14 targets.After PPI network analysis,13 of them were included in the network.R software and Bioconductor toolkit were used to analyze GO and KEGG function enrichment of key target genes.Emodin may regulate IL-17 signal pathway,MAPK signal pathway Tumor necrosis factor signal pathway and PPAR signal pathway treat osteoporosis.Conclusion Emodin can play an antiosteoporosis role through multiple pathways and targets,and may play a specific biological role through HSP90AA1,SLC2A1,PPARG and MYC proteins.

关 键 词：网络药理学 分子对接 骨质疏松 大黄素 

分 类 号：R965[医药卫生—药理学]