基于网络药理学与分子对接技术探究水陆二仙丹治疗糖尿病肾病的作用机制  

Based on Network Pharmacology and Molecular Docking Technology to Explore the Mechanism of Shuilu Erxian Pill in the Treatment of Diabetic Nephropathy

作　　者：桂厚山 叶路芬 陈昕 马浩 GUI Hou-shan;YE Lu-fen;CHEN Xin;MA Hao(School of Chemistry and Biological Engineering,Yichun University,Yichun 336000,China)

机构地区：[1]宜春学院,江西宜春336000

出　　处：《通化师范学院学报》2022年第2期19-27,共9页Journal of Tonghua Normal University

摘　　要：目的:网络药理学联合分子对接技术探析水陆二仙丹治疗糖尿病肾病(DN)的药效物质基础及其潜在作用机制.方法:检索GeneCards数据库、CTD数据库、DisGeNET数据库,收集整理DN疾病靶点.采用TCMSP数据库收集水陆二仙丹各中药成分及对应靶点,将获取的中药靶点与DN靶点取交集,得到治疗的有效成分及靶点.通过String数据库构建治疗靶点间蛋白互作网络,计算相关拓扑学参数,筛选出关键靶点.通过David数据库对获取的关键靶点进行富集分析.采用Auto Dock1.1.2软件对核心成分与关键基因进行分子对接验证.结果:筛选出9个有效成分,其中槲皮素、山奈酚与β-谷甾醇可能是参与治疗作用的关键成分;涉及27个治疗靶点,其中包括4个关键基因AKT1、IL-6、TNF、VEGFA.与水陆二仙丹相关的KEGG信号通路共5条,包括PI3K/Akt、TNF等信号通路.分子对接结果表明水陆二仙丹核心成分可以对上述核心靶点发挥调节作用.结论:水陆二仙丹通过多成分、多靶点调控肾脏免疫功能,发挥抗炎、抗氧化应激等作用,是其治疗DN的重要机制.Objective:Network pharmacology combined with molecular docking technology to explore the pharmacodynamic material basis and potential mechanism of Shuilu Erxian Pill in treating diabetic ne⁃phropathy(DN).Methods:Search GeneCards,CTD,DisGeNET databases,collect and sort DN disease targets.Collect the Chinese medicine components and corresponding targets of Shuilu Erxian Pill in the TCMSP database,and take the intersection of the acquired Chinese medicine targets and the DN targets to obtain the effective components and targets related to the treatment.Construct a protein interaction net⁃work between therapeutic targets through the String database,calculate related topological parameters,and screen out key targets.Enrichment analysis was performed on the key targets obtained through the David database.Through Auto Dock1.1.2 software,the core components and key genes are advanced molecular docking verification.Results:9 active ingredients were screened out,among which quercetin,kaempferol andβ-sitosterol may be the key ingredients involved in the therapeutic effect;27 therapeutic targets were involved,including four key genes AKT1,IL6,TNF,VEGFA.There were 5 KEGG pathways related to Shuilu Erxian Pill,including PI3K/Akt,TNF and other signaling pathways.The molecular docking results indicate that the core components of Shuilu Erxian Pill can regulate the core as mentioned earlier targets.Conclusion:Shuilu Erxian Pill regulates the immune function of the kidney through multiple components and multiple targets and exerts anti-inflammatory and anti-oxidative stress effects,which is an important mechanism for its treatment of DN.

关 键 词：糖尿病肾病 水陆二仙丹 网络药理学 分子对接 

分 类 号：R96[医药卫生—药理学]