基于网络药理学和分子对接技术探究人参皂苷Rb_(1)抗脑缺血再灌注损伤的作用机制  

Mechanism of ginsenoside Rb_(1) against cerebral ischemia-reperfusion injury based on compound network pharmacology and molecular docking technology

作　　者：王玉珠 陈婷婷 李晓宇 WANG Yuzhu;CHEN Tingting;LI Xiaoyu(Department of Pharmacy,Zhongshan Hospital,Fudan University,Shanghai 200032,China)

机构地区：[1]复旦大学附属中山医院药剂科,上海200032

出　　处：《上海医药》2024年第11期93-98,119,共7页Shanghai Medical & Pharmaceutical Journal

基　　金：上海市临床重点专科建设项目(shslczdzk06504);复旦大学附属中山医院院内青年基金项目(2021ZSQN19)。

摘　　要：目的:通过网络药理学和分子对接技术寻找人参皂苷Rb_(1)抗脑缺血再灌注损伤的可能作用机制,为今后实验研究提供一定的理论依据。方法:通过SuperPred数据库获取人参皂苷Rb_(1)相关作用靶点,利用GEO、GeneCards和OMIM数据库获取脑缺血再灌注损伤的异常表达分子,通过交集分析获得人参皂苷Rb_(1)作用于脑缺血再灌注损伤的可能靶点。对所选靶点进行蛋白-蛋白相互作用网络构建、GO功能富集分析和KEGG信号通路富集分析,获得有效靶点的基因和信号通路。最后运用AutoDock软件对关键靶点与人参皂苷Rb_(1)进行分子对接,获得最佳结合靶点。结果:在SuperPred数据库中获得人参皂苷Rb_(1)的潜在作用靶点163个,在GeneCards和OMIM数据库中获得脑缺血再灌注损伤的潜在作用靶点228个,分析后获得14个人参皂苷Rb_(1)与脑缺血再灌注损伤的交集靶点。GO功能富集分析得150个条目,KEGG信号通路富集分析得24条信号通路。分子对接结果显示,人参皂苷Rb_(1)与NFKB1和STAT3有较强的亲和力。结论:人参皂苷Rb_(1)可能通过NFKB1和STAT3信号通路产生抗脑缺血再灌注损伤作用。Objective:The possible targets of ginsenoside Rb_(1) against cerebral ischemia-reperfusion injury were investigated by network pharmacology and molecular docking technology to explore the molecular mechanism of ginsenoside Rb_(1),so as to provide a theoretical basis for future experimental studies.Methods:Ginsenoside Rb_(1)-related target genes were obtained from the SuperPred database,and abnormally expressed molecules in cerebral ischemia-reperfusion injury were obtained from the GEO,GeneCards and OMIM databases,and the possible targets of ginsenoside Rb_(1) acting on cerebral ischemia-reperfusion injury were obtained through intersection analysis.Effective genes and signaling pathways were enriched by the protein-protein interaction network,GO function enrichment analysis and KEGG signaling pathway enrichment analysis.AutoDock software was used to molecularly dock key targets and active ingredients to select the best binding target.Results:One hundred and sixty-three potential targets of ginsenoside Rb_(1) were obtained from SuperPred database,and 228 potential targets of cerebral ischemia-reperfusion injury from GeneCards and OMIM databases.A total of 14 targets of ginsenoside Rb_(1) were obtained after intersecting with cerebral ischemia-reperfusion injury.One hundred and fifty entries were obtained by GO functional enrichment analysis,and KEGG pathway enrichment analysis yielded 24 signaling pathways.The analysis of docking showed that ginsenoside Rb_(1) had stronger affinity with NFKB1 and STAT3.Conclusion:Ginsenoside Rb_(1) may exert anti-cerebral ischemia-reperfusion injury effects through NFKB1 and STAT3 signaling pathways.

关 键 词：脑缺血再灌注损伤 人参皂苷Rb_(1) 网络药理学 分子对接 作用机制 

分 类 号：R285[医药卫生—中药学] R743.3[医药卫生—中医学]