运用网络药理学和分子对接技术探索[药物名称]抗糖尿病肾病的药理机制。 （注：原文中“against diabetic kidney disease”前缺少具体药物名称）
Exploring the pharmacological mechanisms of against diabetic kidney disease using network pharmacology and molecular docking.
作者信息
Lu Meiqi, Ou Juanjuan, Deng Xiaoqi, Chen Yixuan, Gao Qing
机构信息
Department of Nephrology, Zhongshan Hospital of Xiamen University, School of Medicine, Xiamen University, Xiamen, China.
The School of Clinical Medicine, Fujian Medical University Fuzhou, China.
出版信息
Heliyon. 2023 Jun 21;9(6):e17550. doi: 10.1016/j.heliyon.2023.e17550. eCollection 2023 Jun.
BACKGROUND
(TW), when formulated in traditional Chinese medicine (TCM), can effectively treat diabetic kidney disease (DKD). However, the pharmacological mechanism associated with its success has not yet been elucidated. The current work adopted network pharmacology and molecular docking for exploring TW-related mechanisms in treating DKD. : In the present work, the Traditional Chinese Medicine Systems Pharmacology (TCMSP) database was employed to obtain the effective components and candidate targets of TW. Additionally, this work utilized the UniProt protein database for screening and standardizing human-derived targets for effective components. The Cytoscape software was utilized to construct an effective component-target network for TW. Targets for DKD were acquired in the GEO, DisGeNET, GeneCards, and OMIM databases. Additionally, a Venn diagram was also plotted to select the possible targets of TW for treating DKD. Gene ontology (GO) and the Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis were conducted to explore the TW-related mechanism underlying DKD treatment. This work also built a protein-protein interaction (PPI) network based on the Cytoscape and String platform. Then, molecular docking was conducted in order to assess the affinity of key proteins for related compounds. : In total, 29 active components and 134 targets of TW were acquired, including 63 shared targets, which were identified as candidate therapeutic targets. Some key targets and important pathways were included in the effect of TW in treating DKD. Genes with higher degrees, including TNF and AKT1, were identified as hub genes of TW against DKD. Molecular docking showed that TNF and AKT1 bind well to the main components in TW (kaempferol, beta-sitosterol, triptolide, nobiletin, and stigmasterol).
CONCLUSIONS
TW primarily treats DKD by acting on two targets (AKT1 and TNF) via the five active ingredients kaempferol, beta-sitosterol, triptolide, nobiletin, and stigmasterol.
背景
雷公藤（TW）以中药配方形式使用时，可有效治疗糖尿病肾病（DKD）。然而，其成功背后的药理机制尚未阐明。目前的研究采用网络药理学和分子对接技术来探索TW治疗DKD的相关机制。：在本研究中，利用中药系统药理学（TCMSP）数据库获取TW的有效成分和候选靶点。此外，本研究还利用UniProt蛋白质数据库筛选和标准化有效成分的人源靶点。利用Cytoscape软件构建TW的有效成分-靶点网络。在GEO、DisGeNET、GeneCards和OMIM数据库中获取DKD的靶点。此外，还绘制了维恩图以选择TW治疗DKD的可能靶点。进行基因本体（GO）和京都基因与基因组百科全书（KEGG）通路富集分析，以探索TW治疗DKD的相关机制。本研究还基于Cytoscape和String平台构建了蛋白质-蛋白质相互作用（PPI）网络。然后，进行分子对接以评估关键蛋白与相关化合物的亲和力。：共获得TW 的29种活性成分和134个靶点，其中包括63个共同靶点，这些靶点被确定为候选治疗靶点。TW治疗DKD的作用涉及一些关键靶点和重要通路。包括肿瘤坏死因子（TNF）和蛋白激酶B（AKT1）在内的度值较高的基因被确定为TW抗DKD的核心基因。分子对接表明，TNF和AKT1与TW中的主要成分（山奈酚、β-谷甾醇、雷公藤甲素、川陈皮素和豆甾醇）结合良好。
结论
TW主要通过山奈酚、β-谷甾醇、雷公藤甲素、川陈皮素和豆甾醇这五种活性成分作用于两个靶点（AKT1和TNF）来治疗DKD。
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