摘要
目的:利用网络药理学和分子对接探讨黄芪甲苷促进血管生成的作用机制。方法:通过SwissTarget Prediction和GeneCards数据库筛选黄芪甲苷的相关靶点,通过GeneCards数据库筛选血管生成的相关靶点,将交集基因通过Venny分析,得到黄芪促血管生成的关键靶点。运用String数据库构建交集基因的PPI网络,数据导入Cytoscape3.10.1软件构建PPI网络,筛选关键基因。借助DAVID数据库及微生信对靶点基因进行GO富集分析。采用AutoDock vina软件进行分子对接,通过Pymol软件进行受体和配体可视化处理。结果:从黄芪甲苷中筛选出93个靶点,与血管生成有关的803个靶点,PPI网络筛选出关键靶点10个,包括IL6、AKT1、MMP9、STAT3、TGFB1、CTNNB1、HIF1A、BCL2、GSK3B、IL1B,富集分析提示上述靶点参与多条血管生成相关的信号通路。分子对接表明黄芪甲苷与上述靶点的结合性能良好,与AKT1、GSK3B、HIF1A、MMP9靶点的对接能量均小于-8 kcal/mol,以氢键结合。结论:黄芪甲苷可通过与多个靶点结合从而调节相关的信号通路,发挥促进血管生成的作用。
Objective To investigate the mechanism of astragaloside promoting angiogenesis using network pharmacology and molecular docking.Methods The targets associated with astragaloside were identified using the SwissTarget Prediction and GeneCards databases.Targets related to angiogenesis were screened using the GeneCards database.The key targets of astragaloside in promoting angiogenesis were determined through Venn diagram analysis of the intersection genes.The Protein-Protein Interaction(PPI)network of the intersected genes was constructed using the String database.The data was imported into Cytoscape 3.10.1 software to construct the PPI network and identify key genes.Gene Ontology(GO)enrichment analysis of target genes was performed using the DAVID database and Weisheng.AutoDock vina software was used for molecular docking,and Pymol software was used for visualization of receptors and ligands.Results 93 targets were identified for astragaloside,while 803 targets were related to angiogenesis.10 key targets were selected from the PPI network,including IL6,AKT1,MMP9,STAT3,TGFB1,CTNNB1,HIF1A,BCL2,GSK3B and IL1B.Enrichment analysis revealed the involvement of these targets in various signaling pathways,demonstrating the strong binding affinity between astragaloside and the aforementioned targets.Molecular docking showed astragaloside had good binding performance with the above targets,and the docking energy with AKT1,GSK3B,HIF1A and MMP9 was less than-8 kcal/mol,and it was bonded by hydrogen bond.Conclusion Astragaloside exhibits a potential role in promoting blood vessel formation by binding to multiple targets and regulating associated signaling pathways.
作者
张兴洲
魏明
刘韦鋆
张楠
ZHANG Xing-zhou;WEI Ming;LIU Wei-jun(Gastrointestinal Surgery,Tianjin Nankai Hospital,Tianjin 300100,China)
出处
《中国中西医结合外科杂志》
CAS
2024年第5期729-733,共5页
Chinese Journal of Surgery of Integrated Traditional and Western Medicine
基金
天津市卫生健康委中医中西医结合科研课题(2023167)
河北省中医药管理局科研课题(T20250404)。
关键词
黄芪甲苷
血管生成
网络药理学
分子对接
Astragaloside
angiogenesis
network pharmacology
molecular docking
作者简介
通信作者:张楠,E-mail:zhangnan1975man@sin.com。
