基于网络药理学和分子对接预测大黄素治疗脑缺血中风的作用机制  

Mechanism Research of Emodin in the Treatment of Ischemic Stroke Based on Network Pharmacology and Molecular Docking

作　　者：贾彩霞 陈建新[1] 庞小涵 高阔 李京忠[1] 张飞龙 王金平[3] 王伟[1] 徐晓新[1] 赵慧辉[1] JIA Caixia;CHEN Jianxin;PANG Xiaohan;GAO Kuo;LI Jingzhong;ZHANG Feilong;WANG Jinping;WANG Wei;XU Xiaoxin;ZHAO Huihui(Beijing University of Chinese Medicine,Beijing 100029,China;Dongfang Hospital of Beijing University of Chinese Medicine,Beijing 100029,China;China-Japan Friendship Hospital,Beijing 100029,China)

机构地区：[1]北京中医药大学,北京100029 [2]北京中医药大学东方医院,北京100029 [3]中日友好医院,北京100029

出　　处：《世界中医药》2021年第6期878-886,共9页World Chinese Medicine

基　　金：国家自然科学基金项目(81973697,81903950,81473521)。

摘　　要：目的:利用网络药理学和分子对接的方法,预测大黄素治疗脑缺血中风的作用机制。方法:使用SymMap、TCMSP、OMIM、Drugbank数据库获得大黄素治疗脑缺血中风靶点,并通过Uniprot数据库进行格式统一及非人源靶点的去除。然后利用AlzData数据库进行大黄素治疗脑缺血中风的靶点在大脑细胞中的分布表达情况分析,使用DAVID数据库对其进行KEGG通路分析和GO分析,得到相关通路。结果:大黄素治疗脑缺血中风的潜在作用靶点共10个,分别为CASP3、KDR、PTGS1、TNF、MMP9、PRKCE、PTGS2、MYC、TP53,各自在大脑星形胶质细胞、小胶质细胞、内皮细胞等中有不同程度的表达,涉及KEGG相关富集通路12条、GO生物过程富集条目14条、GO细胞组分富集条目3条、GO细胞功能富集条目2条。分子对接结果发现与CASP3、KDR、PTGS1、TNF、MMP9结合较好。结论:大黄素可能主要通过CASP3、KDR、PTGS1、TNF、MMP9作用于细胞凋亡通路及炎症反应相关等通路来发挥治疗脑缺血中风的作用。Objective:To research the mechanism of emodin in the treatment of ischemic stroke based on network pharmacology and molecular docking.Methods:Emodin targets for ischemic stroke were obtained by using SymMap,TCMSP,OMIM and Drugbank databases,and the format was unified and non-human targets were removed by Uniprot database.Then AlzData database was used to analyze the distribution and expression of emodin targets in brain cells for cerebral ischemia stroke.KEGG pathway and GO enrichment analysis was performed on the target of emodin for ischemic stroke using DAVID database to obtain the relevant pathway.Results:There were 10 potential targets for emodin in the treatment of ischemic stroke,which were CASP3,KDR,PTGS1,TNF,MMP9,PRKCE,PTGS2,MYC,TP53.They were expressed in astrocytes,microglia and endothelial cells in a different degrees.There were 12 KEGG related enrichment pathways,14 GO biological process enrichment items,3 GO cell component enrichment items,and 2 GO cell functional enrichment items related to ischemic stroke,and it had a good combination with CASP3,KDR,PTGS1,TNF and MMP9.Conclusion:Emodin may play a role in the treatment of ischemic stroke mainly through CASP3,KDR,PTGS1,TNF,MMP9 acting on apoptosis pathways and inflammation-related pathways.

关 键 词：网络药理学 分子对接 脑缺血中风 大黄素 靶点 通路 机制 

分 类 号：R285[医药卫生—中药学]