| 摘要: |
| 目的：运用网络药理学与分子对接探究当归补血汤治疗糖尿病足的作用机制。方法：运用TCMSP、PubChem、SwissTargetPrediction收集药物活性成分及对应靶点，采用GeneCards、OMIM、DisGeNET数据库筛选疾病靶点；运用韦恩图获取成分与疾病的交集靶点，导入STRING数据库、Cytoscape软件绘制蛋白网络图和蛋白质-蛋白质相互作用（PPI）网络图；对交集靶点进行基因本体（GO）功能和京都基因与基因组百科全书（KEGG）通路富集分析；运用分子对接验证药物成分和核心靶点结合能力。结果：获得28个活性成分和500个对应靶点，主要成分包括阿魏酸、β-谷甾醇、豆甾醇和藁本内酯等；核心靶点涵盖丝氨酸/苏氨酸蛋白激酶1、肿瘤坏死因子、表皮生长因子受体、雌激素受体1、信号传导及转录激活蛋白3等；主要作用于糖基化终末产物-糖基化终末产物受体信号通路、丝裂原活化蛋白激酶信号通路和磷脂酰肌醇3激酶-蛋白激酶B信号通路。分子对接结果显示成分与靶点之间可自由结合。结论：当归补血汤可通过其多种活性成分作用于众多靶点，联合调控多条信号通路，协同发挥对糖尿病足的治疗作用。 |
| 关键词: 糖尿病足 当归补血汤 网络药理学 分子对接 作用机制 |
| DOI： |
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| Mechanism of action of Danggui Buxue Decoction in treatment of diabetic foot：A study based on network pharmacology and molecular docking |
| ZHOU Sheng,WANG Linhua,FANG Jiale |
| (The First Clinical TCM College of Hunan University of Chinese Medicine，Changsha 410007，Hunan，China) |
| Abstract: |
| Objective：To investigate the mechanism of action of Danggui Buxue Decoction in the treatment of diabetic foot based on network pharmacology and molecular docking.Methods：TCMSP，Pubchem，and SwissTargetPrediction were used to collect the active components of drugs and their corresponding targets，and GeneCards，OMIM，and DisGeNET databases were used to obtain disease targets.Venn diagram was used to obtain the intersecting targets of the components and the disease，which were imported into STRING database and Cytoscape software to plot a protein network and a protein-protein interaction network.The gene ontology (GO) functional enrichment analysis and the Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis were performed for the intersecting targets，and molecular docking was used to validate the binding capacity between drug components and core targets.Results：A total of 28 active components and 500 corresponding targets were obtained，mainly including ferulic acid，beta-sitosterol，stigmasterol，and ligustilide.Core targets included serine/threonine protein kinase 1，tumor necrosis factor，epidermal growth factor receptor，estrogen receptor 1，signal transduction，and transcription activating protein 3，which mainly acted on the AGE-RAGE signaling pathway，the mitogen-activated protein kinase signaling pathway，and the phosphatidylinositol 3-kinase-protein kinase-B signaling pathway.Molecular docking showed binding between the components and the targets.Conclusion：Danggui Buxue Decoction acts on various targets through multiple active components and jointly regulates multiple signaling pathways，thereby exerting a therapeutic effect on diabetic foot in a synergistic way. |
| Key words: diabetic foot Danggui Buxue Decoction network pharmacology molecular docking mechanism of action |
