首页|基于网络药理学和分子对接技术探究人参皂苷Rb1抗脑缺血再灌注损伤的作用机制

基于网络药理学和分子对接技术探究人参皂苷Rb1抗脑缺血再灌注损伤的作用机制

Mechanism of ginsenoside Rb1 against cerebral ischemia-reperfusion injury based on compound network pharmacology and molecular docking technology

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目的:通过网络药理学和分子对接技术寻找人参皂苷Rb1 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Rb1 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Rb1 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Rb1 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Rb1 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Rb1 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Rb1 与NFKB1和STAT3有较强的亲和力.结论:人参皂苷Rb1 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 Rb1 against cerebral ischemia-reperfusion injury were investigated by network pharmacology and molecular docking technology to explore the molecular mechanism of ginsenoside Rb1,so as to provide a theoretical basis for future experimental studies.Methods:Ginsenoside Rb1-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 Rb1 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 Rb1 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 Rb1 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 Rb1 had stronger affinity with NFKB1 and STAT3.Conclusion:Ginsenoside Rb1 may exert anti-cerebral ischemia-reperfusion injury effects through NFKB1 and STAT3 signaling pathways.

cerebral ischemia-reperfusion injuryginsenoside Rb1network pharmacologymolecular dockingmechanism

王玉珠、陈婷婷、李晓宇

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复旦大学附属中山医院药剂科 上海 200032

脑缺血再灌注损伤 人参皂苷Rb1 网络药理学 分子对接 作用机制

上海市临床重点专科建设项目复旦大学附属中山医院院内青年基金项目

shslczdzk065042021ZSQN19

2024

上海医药
上海医药行业协会

上海医药

影响因子:0.781
ISSN:1006-1533
年,卷(期):2024.45(11)
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