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卜祥辉,安海燕,安晓娜,张承承,郭晓媛.基于网络药理学与分子对接探究鬼箭羽治疗糖尿病肾病的作用机制[J].湖南中医药大学学报英文版,2021,41(10):1564-1573.[Click to copy
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| 基于网络药理学与分子对接探究鬼箭羽治疗糖尿病肾病的作用机制 |
| 卜祥辉,安海燕,安晓娜,张承承,郭晓媛 |
| (北京中医药大学东方医院, 北京 100029) |
| 摘要: |
| 目的 采用网络药理学方法及分子对接技术探讨鬼箭羽治疗糖尿病肾病（diabetic kidney disease，DKD）的作用机制。方法 通过文献查找、TCMSP数据库、BATMAN-TCM数据库及TCM@TAIWAN中医数据库筛选鬼箭羽主要成分及作用靶点，在Drugbank、TTD、OMIM、GeneCards数据库获取DKD相关靶点，利用Cytoscape软件分别构建“中药-成分-靶点”“中药-成分-靶点-疾病”相互作用网络；运用STRING数据库构建蛋白互作网络，并根据拓扑学参数筛选鬼箭羽治疗DKD的关键靶点；对关键靶点进行GO功能富集和KEGG通路分析，并构建“成分-靶点-通路”网络图，运用AutoDock Tools和Pymol将得到的主要活性成分与关键靶点进行分子对接。结果 共获得鬼箭羽有效成分14个，作用于564个潜在靶点，DKD靶点1 106个，拓扑分析得到关键靶点41个，其中度值大于50的靶点有23个，包括IL-6、TNF、AKT1、VEGFA等。GO功能富集分析得到生物过程主要涉及氧化物的反应、活性氧的调控、细胞凋亡的调控等；KEGG通路富集分析主要包括AGE-RAGE信号通路、流体剪切应力与动脉粥样硬化、TNF信号通路等。分子对接结果显示，槲皮素、山柰酚、β-谷甾醇、木犀草素与4个核心靶点均具有较好的结合活性。结论 鬼箭羽可能通过槲皮素、山柰酚、β-谷甾醇、木犀草素等多种活性成分作用于多个靶点，参与调节多条信号通路，发挥抗炎、抗氧化应激、抗缺氧、抑制细胞凋亡以及改善肾血流动力学等作用，从而保护肾功能，延缓糖尿病肾病的进展。 |
| 关键词: 鬼箭羽 糖尿病肾病 网络药理学 分子对接 槲皮素 山柰酚 β-谷甾醇 木犀草素 |
| DOI：10.3969/j.issn.1674-070X.2021.10.017 |
| Received:April 30, 2021 |
| 基金项目:国家自然科学基金面上项目（81904144）。 |
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| Mechanism of Ramulus Euonymi in Treatment of Diabetic Nephropathy Based on Network Pharmacology and Molecular Docking |
| BU Xianghui,AN Haiyan,AN Xiaona,ZHANG Chengcheng,GUO Xiaoyuan |
| (Dongfang Hospital of Beijing University of Chinese Medicine, Beijing 100029, China)) |
| Abstract: |
| Objective To explore the mechanism of Ramulus Euonymi in the treatment of diabetic dephropathy (DKD) based on network pharmacology and molecular docking technology. Methods The main components and targets of Ramulus Euonymi were screened by literature search, TCMSP database, BATMAN-TCM database and TCM@TAIWAN TCM database. The targets of DKD were obtained from the databases of Drugbank, TTD, OMIM and GeneCards. The interaction network of "drug-component-target" and "drug-component-target-disease" were constructed by Cytoscape. The protein interaction network was constructed by STRING platform, and the key targets for the treatment of DKD were screened according to the topological parameters. GO function enrichment and KEGG pathway analysis were carried out for key targets, and the "component-target-pathway" network was constructed. The main components obtained were docked with the key targets by AutoDock Tools and Pymol. Results A total of 14 active components were obtained, which acted on 564 targets, 1 106 DKD targets, 41 key targets were obtained by topological analysis, among them, there were 23 targets with a degree greater than 50, including IL-6, TNF, AKT1, VEGFA, etc. GO function enrichment analysis showed that biological processes were mainly involved oxide response, regulation of reactive oxygen species, regulation of apoptosis, etc. KEGG pathway enrichment analysis mainly included AGE-RAGE signal pathway, fluid shear stress and atherosclerosis, TNF signal pathway, etc. The results of molecular docking showed that quercetin, kaempferol, β-sitosterol and luteolin all had good binding activity to the four core targets. Conclusion Ramulus Euonymi may act on multiple targets and regulate multiple signal pathways through many active components such as quercetin, kaempferol, β-sitosterol and luteolin, playing anti-inflammation, antioxidant stress, anti-hypoxia, inhibition of apoptosis and improvement of renal hemodynamics, so as to protect renal function and delay the progress of DKD. |
| Key words: Ramulus Euonymi diabetic nephropathy network pharmacology molecular docking quercetin kaempferol β-sitosterol luteolin |
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