| 娜迪热·艾尔肯,彭军,季志红,刘婷,希尔扎提·艾海提,布现瓦纳·萨地克,李茜.基于网络药理学及分子对接技术探究洋甘菊治疗哮喘的作用机制[J].中国药事,2024,38(9):1065-1075 |
| 基于网络药理学及分子对接技术探究洋甘菊治疗哮喘的作用机制 |
| Exploring the Mechanism of Action of Matricaria chamomilla L. in the Treatment of Asthma based on Network Pharmacology and Molecular Docking Technology |
| 投稿时间：2023-12-06 |
| DOI：10.16153/j.1002-7777.20231041 |
| 中文关键词: 哮喘 洋甘菊 网络药理学 分子对接 作用机制探讨 |
| 英文关键词: asthma Matricaria chamomilla L. network pharmacology molecular docking exploration of mechanisms of action |
| 基金项目:新疆维吾尔自治区天山英才培养计划（编号 2023TSYCCX0064） |
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| 中文摘要: |
| 目的：本研究基于前期UHPLC-Q-Orbitrap-MS技术对洋甘菊化学成分的分析，运用网络药理学和分子对接技术探讨洋甘菊治疗哮喘的潜在作用机制。方法：根据洋甘菊化学成分鉴定结果，利用小分子药物靶点预测在线平台（Swiss Target Prediction）挖掘有效活性成分和对应作用靶点；通过OMIM、 GeneCards、TTD、PharmGkb、DisGeNet数据库获得哮喘的作用靶点；筛选后得到的有效活性成分作用靶点与疾病作用靶点的共同靶点，构建韦恩图（Venny Diagram）；使用STRING数据库建立靶蛋白-蛋白相互作用（PPI）网络；利用基因功能注释分析工具数据库对“洋甘菊有效活性成分-哮喘疾病”的共同靶点进行基因本体注释分析及基因和基因组信号通路富集分析；通过Cytoscape软件建立“洋甘菊有效活性成分-哮喘疾病靶点-通路”网络模型；运用Autodock和PyMol软件对洋甘菊中的关键活性成分与靶点蛋白质相互作用中的核心蛋白进行分子对接验证。结果：从洋甘菊中筛选出30个活性成分，确定洋甘菊治疗哮喘的共同靶点52个，其中核心靶点有TNF、MMP-9、STAT3、PTGS2、EGFR、TLR4、 NOS2、JAK1、PLAUR、PTGS1。信号通路主要富集于JAK-STAT、IL-17、NF-κB、花生四烯酸代谢等。分子对接结果显示核心靶点TNF与核心成分对接结果均小于0 kcal·mol-1，结果显示具有较好的结合活性。结论：洋甘菊可能通过多成分、多靶点、多途径协同作用治疗哮喘，为揭示洋甘菊治疗哮喘的分子机制提供了理论基础。 |
| 英文摘要: |
| Objective: To investigate the potential mechanism of action of Matricaria chamomilla L. in the treatment of asthma by using network pharmacology and molecular docking techniques, based on the analysis of the chemical components of Matricaria chamomilla L. by the previous UHPLC-Q-Orbitrap-MS technique. Methods: Based on the results of chemical composition identification of Matricaria chamomilla L., Swiss Target Prediction was used to excavate the active ingredients and corresponding action targets; OMIM, GeneCards, TTD, PharmGkb and DisGeNet databases were used to obtain the targets of asthma; the common targets of active ingredients and disease targets were obtained after screening. The Venny Diagram was constructed for the common targets of the effective active ingredients and the disease targets obtained after screening; the target protein-protein interaction (PPI) network was established using the STRING database; the common targets of "Matricaria chamomilla L. active ingredient-asthma disease" were analyzed by GO annotation and KEGG signal pathway enrichment using Metascape database. The network model of "Matricaria chamomilla L. active ingredient-asthma target-pathway" was established by Cytoscape software; molecular docking verification of the key active ingredients in Matricaria chamomilla L. and the core protein of the target protein interaction was performed by Autodock and PyMol software. Results: 30 active ingredients from Matricaria chamomilla L., and 52 common targets were identified for Matricaria chamomilla L. in the treatment of asthma, among which the core targets were TNF, MMP-9, STAT3, PTGS2, EGFR, TLR4, NOS2, JAK1, PLAUR, PTGS1. Signaling pathways were mainly enriched in JAK-STAT, IL-17, NF-κB, arachidonic acid metabolism, etc. The molecular docking results showed that the core target TNF and core components docking results were less than 0 kcal·mol-1 , and the results showed a good binding activity. Conclusion: Matricaria chamomilla L. may act synergistically through multiple components, multiple targets and multiple pathways to treat asthma, providing a theoretical basis for molecular mechanisms of Matricaria chamomilla L. in the treatment of asthma. |
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