| 摘要: |
| 目的：基于网络药理学及分子对接技术探讨四妙勇安汤治疗糖尿病足（DF）的作用机制。方法：通过TCMSP数据库获取四妙勇安汤中各中药有效成分并预测其作用靶点；通过DisGeNET、GeneCards、OMIM、TDD数据库以“Diabetic Foot”为关键词，筛选出DF的基因靶点。药物活性成分作用靶点与疾病靶点交集为关键靶点，将其导入STRING数据库构建蛋白质-蛋白质相互作用（PPI）网络；利用 Cytoscape软件绘制药物-成分-DF-靶点网络图；运用基因本体（GO）功能和京都基因与基因组百科全书（KEGG）通路富集分析对关键靶点进行分析。利用Autodock软件、Cytoscape软件对核心成分和靶点进行分子对接验证，并运用Pymol 2.5软件进行蛋白对接可视化处理。结果：获得四妙勇安汤有效成分120种，靶点基因251个。药物-成分-DF-靶点网络图中槲皮素、山柰酚、β-谷甾醇以及人前列腺素内过氧化物合酶2、雌激素受体1为重要节点，主要作用于Lipid and atherosclerosis通路、晚期糖基化终产物及其受体（AGE-RAGE）信号通路。分子对接结果显示核心成分与靶点之间具有一定的结合活性。结论：四妙勇安汤可通过多成分、多靶点、多通路治疗DF，发挥其抗炎、抗氧化等作用，为复方治疗DF提供参考。 |
| 关键词: 糖尿病足 四妙勇安汤 网络药理学 分子对接 作用机制 |
| DOI： |
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| Mechanism of action of Simiao Yongan decoction in treatment of diabetic foot：A study based on network pharmacology and molecular docking |
| ZHAO Yi,WANG Linhua,LIAO Huaizhang |
| (The First Affiliated Hospital of Hunan University of Chinese Medicine，Changsha 410007，Hunan，China;Zhengda Shaoyang Hospital of Bone-setting and Orthopedics，Shaoyang 422999，Hunan，China) |
| Abstract: |
| Objective：To investigate the mechanism of action of Simiao Yongan decoction in the treatment of diabetic foot (DF) based on network pharmacology and molecular docking.Methods：TCMSP database was used to obtain the effective constituents of each drug in Simiao Yongan decoction and predict their action targets；DisGeNET，GeneCards，OMIM，and TDD databases were used to screen for the gene targets of DF with “diabetic foot” as the keyword.Intersecting targets were obtained for the action targets of the active components of drugs and disease targets as the key targets，which were imported into STRING database to construct a protein-protein interaction network，and Cytoscape software was used to construct a drug-component-DF-target network.The gene ontology (GO) functional enrichment analysis and the Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis were performed for the key targets.Autodock software and Cytoscape software were used to perform molecular docking validation of core components and targets，and Pymol 2.5 was used for the visualization of protein docking.Results：The above analyses obtained 120 effective constituents of Simiao Yongan decoction and 251 target genes.Quercetin，kaempferol，beta-sitosterol，human prostaglandin endoperoxide synthase 2，and estrogen receptor 1 were important nodes in the drug-component-DF-target network and mainly acted on the lipid and atherosclerosis pathway and the AGE-RAGE signaling pathway.Molecular docking showed a certain degree of binding activity between the core components and targets.Conclusion：Simiao Yongan decoction exerts anti-inflammatory and antioxidant effects through multiple components，targets，and pathways in the treatment of DF，which provides a reference for the compound treatment of DF. |
| Key words: diabetic foot Simiao Yongan decoction network pharmacology molecular docking mechanism of action |
