| 摘要: |
| 目的：采用网络药理学和分子对接技术预测桃仁-红花配伍治疗阿尔茨海默病（AD）的作用靶点，探讨其治疗AD的潜在分子作用机制。方法：利用TCMSP、PubChem、SwissTargetPrediction数据库收集药物有效成分及靶点，在GeneCards、DisGeNET数据库检索AD的靶点，通过Venny软件取交集靶点；采用Cytoscape 3.9.1、Cytoscape 3.7.2 软件和STRING数据库构建药物-活性成分-靶点网络图和蛋白质-蛋白质相互作用（PPI）网络；通过Metascape平台进行基因本体（GO）功能和京都基因与基因组百科全书（KEGG）通路富集分析；通过Autodock、Pymol软件进行分子对接预测。结果：共筛选到桃仁-红花治疗AD的有效成分29个、靶基因423个，AD的靶点2 561个，交集靶点共216个；筛选出的主要活性成分为除虫菊酯、木脂蛋白、槲皮素、黄芩素、6-羟基山柰酚等，核心靶点为细胞肿瘤抗原P53（TP53）、原癌基因酪氨酸蛋白激酶（SRC）、苏氨酸蛋白激酶1（AKT1）、磷脂酰肌醇3-激酶调节亚基α（PIK3R1）、转录信号转导和激活因子3（STAT3）等；GO功能富集分析获得1 841条生物过程，110条细胞组分，185条分子功能。KEGG通路富集分析获得186条通路。分子对接结果显示，AKT1与除虫菊酯、槲皮素、黄芩素、6-羟基山柰酚具有良好的结合活性。结论：桃仁-红花能够通过多靶点、多途径发挥抗AD的作用。 |
| 关键词: 阿尔茨海默病 桃仁 红花 网络药理学 作用机制 |
| DOI： |
|
|
| Mechanism of action of peach seed-Carthamus tinctorius in treatment of Alzheimer’s disease：A study based on network pharmacology and molecular docking |
| YAN Meiqi,MA Jin |
| (Liaoning University of Traditional Chinese Medicine，Shenyang 110847，Liaoning，China;The Second Affiliated Hospital of Liaoning University of Traditional Chinese Medicine，Shenyang 110034，Liaoning，China) |
| Abstract: |
| Objective：To investigate the action targets of peach seed-Carthamus tinctorius combination in the treatment of Alzheimer’s disease (AD) based on network pharmacology and molecular docking，as well as its potential molecular mechanism of action in the treatment of AD.Methods：TCMSP，PubChem，and SwissTargetPrediction databases were used to collect the effective constituents of the drugs and their targets，and GeneCards and DisGeNET databases were used to obtain the targets of AD，with intersecting targets obtained by Venny software.Cytoscape 3.9.1，Cytoscape 3.7.2，and STRING database were used to construct a drug-active component-target network and a protein-protein interaction network，and Metascape platform was used to perform the gene ontology (GO) functional enrichment analysis and the Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis.Autodock and Pymol were used to perform molecular docking prediction.Results：A total of 29 effective constituents and 423 target genes were obtained for peach seed-Carthamus tinctorius combination in the treatment of AD，and 2 561 targets were obtained for AD，resulting in 216 intersecting targets.The main active components obtained included pyrethrin，lignan proteins，quercetin，baicalein，and 6-hydroxykaempferol，and the core targets included TP53，SRC，AKT1，PIK3R1，and STAT3.The GO functional enrichment analysis obtained 1 841 biological processes，110 cell components，and 185 molecular functions，and the KEGG pathway enrichment analysis obtained 186 pathways.Molecular docking showed that AKT1 had a good binding activity to pyrethrin，quercetin，baicalein，and 6-hydroxykaempferol.Conclusion：peach seed-Carthamus tinctorius exerts a therapeutic effect on AD through multiple targets and pathways. |
| Key words: Alzheimer’s disease peach seed Carthamus tinctorius network pharmacology mechanism of action |
