基于网络药理学和分子对接探讨桑椹治疗糖尿病肾病作用机制  

Discussion on the Mori Fructus in the Treatment of Diabetic Nephropathy Based on Network Pharmacology and Molecular Docking

作　　者：刘方正 李季生[1] 王彬彬 范伟 李娜[1] 董现玲[2] LIU Fangzheng;LI Jisheng;WANG Binbin;FAN Wei;LI Na;DONG Xianling(Sericultural Research Institute,Chengde Medical College,Chengde 067000,China;Department of Biomedical Engineering,Chengde Medical College,Chengde 067000,China)

机构地区：[1]承德医学院蚕业研究所,河北承德067000 [2]承德医学院生物医学工程系,河北承德067000

出　　处：《中国中医药图书情报杂志》2024年第3期37-44,共8页Chinese Journal of Library and Information Science for Traditional Chinese Medicine

基　　金：河北省在读研究生创新能力培养项目(CXZZSS2023139);河北省重点研发计划(20326336D)。

摘　　要：目的运用网络药理学和分子对接方法探讨桑椹治疗糖尿病肾病潜在作用机制。方法检索TCMSP数据库获取桑椹活性成分及作用靶点,检索DisGeNET、DrugBank、GeneCards、TTD数据库获取糖尿病肾病相关靶点,将两者靶点的交集作为桑椹治疗糖尿病肾病的“关联基因”;使用STRING数据库构建蛋白互作(PPI)网络,使用DAVID软件进行GO功能和KEGG富集分析;使用Discovery Studio2019软件进行分子对接。结果共得到桑椹活性成分91个,“关联基因”81个。GO功能富集结果显示,“关联基因”主要涉及转录正调控、基因表达正调控等生物过程,细胞外区域、细胞质、质膜等细胞成分,发挥蛋白质结合、DNA结合等分子功能,参与糖尿病并发症中的晚期糖基化终末产物及其受体通路、肿瘤坏死因子通路等;PPI分析及KEGG通路分析筛选出TNF、IL1B、IL6、VEGFA等13个关键基因。分子对接结果显示,关键基因的蛋白结构与活性成分结合情况良好。结论桑椹可调节炎症反应、糖代谢、细胞凋亡等过程,能够多成分、多靶点、多通路治疗糖尿病肾病。Objective To explore the potential mechanism of Mori Fructus in treating diabetic nephropathy(DN)based on network pharmacology and molecular docking.Methods The active components and action targets of Mori Fructus were collected using TCMSP database,and DisGeNET,DrugBank,GeneCards and TTD databases were searched to obtain DN-related targets.The intersection of two kinds of targets was extracted as the“associated genes”of Mori Fructus in treating DN.The STRING database were used for protein-protein interaction(PPI)network construction.The DAVID software was used for GO and KEGG enrichment analysis.Finally,Discovery Studio 2019 was used for molecular docking to verify the binding effect of key genes and active ingredients.Results A total of 91 active components of Mori Fructus and 81“associated genes”were obtained.The enrichment results of GO showed that the“associated genes”mainly involved biological processes,such as positive regulation of transcription and positive regulation of gene expression,and composed cellular components such as cytoplasm and plasma membrane.It played molecular functions such as protein binding and DNA binding,participates in advanced glycation end products and their receptor pathway,tumor necrosis factor pathway,etc.Combined with PPI and KEGG pathway analysis,13 key genes including TNF,IL1B,IL6 and VEGFA were screened out.Molecular docking results showed that the active components and the protein structures of key genes combined well.Conclusion Mori Fructus can regulate inflammatory response,glucose metabolism,apoptosis and other processes,and has the efficacy of multi component,multi-target and multi-pathway in the treatment of DN.

关 键 词：桑椹 糖尿病肾病 网络药理学 分子对接 基因本体论 

分 类 号：R285[医药卫生—中药学] R259[医药卫生—中医学]