马敏,徐秋瑾.基于网络药理学与分子对接探究瓜蒌瞿麦汤治疗糖尿病肾病的机制[J].安徽医药,2024,28(11):2158-2161. |
基于网络药理学与分子对接探究瓜蒌瞿麦汤治疗糖尿病肾病的机制 |
Exploring the mechanism of Gualou Qumai decoction in the treatment of diabetic nephropathy based on network pharmacology and molecular docking |
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DOI:10.3969/j.issn.1009-6469.2024.11.008 |
中文关键词: 瓜蒌瞿麦汤 糖尿病肾病 生物信息学 网络药理学 分子对接 |
英文关键词: Gualou Qumai decoction Diabetic nephropathy Bioinformatics Network pharmacology Molecular docking |
基金项目:江苏省优势学科建设工程项目( YSHL0720-44) |
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中文摘要: |
目的通过网络药理学及分子对接方法探析瓜蒌瞿麦汤在治疗糖尿病肾病( DN)中的药理作用机制。方法 2022年 1―6月通过中药系统药理数据库( TCMSP)获得瓜蒌瞿麦汤的候选生物活性成分。瓜蒌瞿麦汤推定靶点和验证靶点均来自 TCMSP和 DrugBank数据库。从 GENECRAD、毒性基因组数据库( CTD)和微阵列数据分析中收集 DN相关靶基因。通过生物学功能和通路分析,进一步探讨瓜蒌瞿麦汤在 DN治疗中的药理机制。建立蛋白质 -蛋白质相互作用( PPI)网络来筛选枢纽基因。并通过高通量基因表达数据库(GEO)筛选差异基因与共同靶标取交集,通过分子对接进行验证。结果瓜蒌瞿麦汤共含有 147种生物活性成分,筛选出 828个成分相关靶点,其中 49个与 DN靶点相交,被认为是潜在的治疗靶点。基因本体论( GO)分析显示, 50个交叉靶点主要富集于化学物质的响应、细胞对化学刺激的响应。基因组百科全书( KEGG)分析表明,核转录因子-κB(NF-κB)信号通路和胰岛素抵抗相关。与 GEO数据集取交集获得 HSPA5、ALOX5和 ANXA1三个主要靶点。通过分子对接验证了 HSPA5与 Methyl Salicylate、ALOX5与 Benzyl Salicylate以及 ANXA1与 Gypsogenin具有结合潜能。结论瓜蒌瞿麦汤治疗 DN的多组分、多靶点和多通路特征,瓜蒌瞿麦汤抑制 DN可能与 NF-κB信号通路和胰岛素抵抗相关调控有关。 |
英文摘要: |
Objective To investigate the pharmacological mechanism of Gualou Qumai decoction in treating diabetic nephropathy from network pharmacology and molecular docking methods.Methods Candidate bioactive components of Gualou Qumai decoction were identified using the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP) feom Januaryto June 2022.Both the presumed and verified targets of Gualou Qumai decoction were obtained from TCMSP and DrugBank databases.DN-related target genes were collected from GENECRAD, The Comparative Toxicogenomics Database (CTD), and microarray data analysis. The pharmacological mechanism of Gualou Qumai decoction in treating diabetic neuropathy was further elucidated through the analysis of biological function and pathways.A protein-protein interaction (PPI) network was constructed to identify hub genes.Additionally, differential genes intersecting with common targets were screened using Gene Expression Omnibus (GEO) dataset and validated bymolecular docking.Results A total of 147 bioactive ingredients in Gualou Qumai decoction, along with 828 related targets; 49 of theseoverlapped with diabetic nephropathy targets and were considered potential therapeutic targets.Gene Ontology (GO) analysis indicatedthat the 50 cross-targets mainly involved responses to chemical substances and cellular stimuli.Kyoto Encyclopedia of Genes and Genomes (KEGG) analysis demonstrated a relationship between the NF-κB signaling pathway and insulin resistance. Furthermore, threemain targets: HSPA5, ALOX5, and ANXA1 were identified through intersection with GEO dataset. Molecular docking confirmed thecombination potential of HSPA5 with Methyl Salicylate, ALOX5 with Benzyl Salicylate, and ANXA1 with Gypsogenin. Conclusions The study reveals the multi-component, multi-target and multi-pathway characteristics of Gualou Qumai decoction in the treatment of diabetic nephropathy. Gualou Qumai decoction's inhibition of diabetic nephropathy may be related to the regulation of NF-κB signaling pathway and insulin resistance. |
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