| 程雨,张磊,王亿平.基于网络药理学和分子对接技术探讨芪藤消浊颗粒治疗慢性肾小球肾炎的作用机制[J].安徽医药,2023,27(1):36-41. |
| 基于网络药理学和分子对接技术探讨芪藤消浊颗粒治疗慢性肾小球肾炎的作用机制 |
| Mechanism of Qiteng Xiaozhuo granule in the treatment of chronic glomerulonephritis based on network pharmacology and molecular docking technology |
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| DOI：10.3969/j.issn.1009-6469.2023.01.008 |
| 中文关键词: 肾小球肾炎 网络药理学 分子对接 芪藤消浊颗粒 蛋白质 -蛋白质相互作用 作用机制 |
| 英文关键词: Glomerulonephritis Network pharmacology Molecular docking Qiteng Xiaozhuo granule Protein-protein inter‐action(PPI) Mechanism of action |
| 基金项目:安徽中医药领军人才项目(中医药发展秘〔 2018〕23号) |
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| 中文摘要: |
| 目的通过网络药理学与分子对接技术，分析芪藤消浊颗粒治疗慢性肾小球肾炎( CGN)的物质基础及作用机制。方法 2021年 3—10月，运用 TCMSP、TCMID、HERB数据库收集芪藤消浊颗粒的活性成分及靶点信息，应用 DrugBank、GeneCards、OMIM、PharmGKB、TTD数据库检索收集 CGN疾病基因。对药物和疾病靶点取交集，借助 STRING数据库构建蛋白相互作用( PPI)网络，运用 Cytoscape软件构建“中药化合物 -交集基因”网络、核心基因筛选网络分别获取核心活性成分、核心靶点，利用 DAVID数据库进行基因本体论( GO)功能注释及京都基因与基因组百科全书( KEGG)通路富集分析。最后，通过 SailVina平台进行 Autodock vina分子对接，运用 PyMOL软件进行可视化分析，使用 PLIP网站确定结合位点。结果获取芪藤消浊颗粒中 58种活性成分，核心活性成分可能为槲皮素、山柰酚、雷公藤甲素， CGN疾病基因 1 847个，药物与疾病交集靶点 134个，核心基因筛选网络得到 5个核心靶点分别为促分裂原活化蛋白激酶 1(MAPK1)禽肉瘤病毒 17的假定转化基因( JUN)、信号转导 |
| 英文摘要: |
| Objective To analyze the material basis and action mechanism of Qiteng Xiaozhuo granule in the treatment of chronic glomerulonephritis (CGN) by network pharmacology and molecular docking technology.Methods From March to October 2021,the active components and target information of Qiteng Xiaozhuo granules were collected by TCMSP, TCMID and HERB databases. CGN disease genes were retrieved and collected from DrugBank, GeneCards, OMIM, PharmGKB, and TTD databases. The intersection of drugsand disease targets were taken, and the protein-protein interaction (PPI) network was constructed based on STRING database. Cytoscape software was adopted to construct the "traditional Chinese medicine ingredient-intersection gene" network and core gene screening network so as to obtain the core active components and core targets respectively. DAVID database was used for Gene Ontology (GO)annotations and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis. Finally, Autodock vina moleculardocking was carried out through SailVina platform, PyMOL software was used for visual analysis, and PLIP website was used to determine the binding sites.Results A total of 58 active components were taken from Qiteng Xiaozhuo granules. The core active components might be quercetin, kaempferol and triptolide. There were 1 847 CGN disease genes and 134 drug-disease intersection targets. The core gene screening network obtained 5 core targets, namely mitogen-activated protein kinase 1 (MAPK1), the putative transforming gene of avian sarcoma virus 17 (JUN or Jun proto-oncogene), signal transducer and activator of transcription 3 (STAT3), proto-oncogene (RELA) and Interleukin 6 (IL-6). Totally 504 GO entries and 216 signaling pathways were obtained by enrichment analysis. Theresults of molecular docking showed that the core active components could stably bind to the key target proteins and had good affinity.Conclusion Qiteng Xiaozhuo granule may be involved in the regulation of tumor necrosis factor (TNF), TOLL-like receptor, hypoxiainducible factor-1 (HIF-1), NOD-like receptor and nuclear factor kappa-B (NF-κB) signaling pathways by binding with key target proteins MAPK1, JUN, STAT3, RELA and IL6 through core active components quercetin, kaempferol and triptolide to inhibit inflammatory response and regulate immune dysfunction, so as to treat CGN. |
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