网络药理学结合分子对接技术揭示芹菜籽抑制痛风的潜在分子机制
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(1. 河南国德标检测技术有限公司,河南 郑州 451100;2. 郑州工程技术学院化学与食品工程学院,河南 郑州 450044)

作者简介:

李镁娟,女,河南国德标检测技术有限公司高级工程师,硕士。

通讯作者:

张军(1978—),男,郑州工程技术学院副教授,博士。E-mail:junzhang@@zzut.edu.cn

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基金项目:

郑州工程技术学院高层次人才科研项目;河南省重点研发与推广专项(科技攻关)项目(编号:222102110313)


Potential molecular mechanism of celery seed in gout treatment of network pharmacology with molecular docking
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(1. Henan Guode Standard Testing Technology Co., Ltd., Zhengzhou, Henan 451100, China; 2. College of Chemical and Food Engineering, Zhengzhou University of Technology, Zhengzhou, Henan 450044, China)

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    摘要:

    目的:运用网络药理学和分子对接研究芹菜籽抑制或治疗痛风的分子机制。方法:利用TCMSP 数据库等在线靶点筛选平台收集芹菜籽主要成分潜在靶点,并利用 Cytoscape3.9.0 软件构建芹菜籽化合物—靶点网络图。在 GeneCard 数据库、OMIM 数据库收集痛风相关靶点,与芹菜籽主要成分靶点取交集并导入 STRING 数据库进行蛋白质—蛋白质相互作用(protein-protein interaction,PPI)分析,得到核心作用靶点,将核心靶点导入 DAVID 数据库进行 GO 功能富集及KEGG 通路富集。最后,应用 AutoDock 软件对芹菜籽关键成分与痛风靶点蛋白进行分子对接验证。结果:通过数据库收集到芹菜籽主要成分16个,对应202个活性成分靶点,经过韦恩图取与痛风交集靶点69个,经过拓扑分析表明,芹菜籽通过槲皮素、芹菜素、木犀草素、柯伊利素、芹菜甲素5种核心成分与10个痛风关键靶点TNFMAPK14IL4CXCL8LYNPDGFRβHCKVEGFAITGAIL2密切关联发挥抑制或治疗痛风的作用。GO 及 KEGG 分析结果显示,芹菜籽核心成分通过调控细胞凋亡过程、增殖、迁移等生物过程,通过PI3K-Akt信号通路、IL-17信号通路、MAPK 信号通路、NF-κB信号通路等多条通路发挥作用。分子对接结果表明,5种核心成分与10个痛风疾病靶点蛋白对接结合紧密,可信度高,验证了网络药理学预测结果的准确性。结论:芹菜籽通过调控多靶点、多途径抑制或治疗痛风的作用。

    Abstract:

    Objective: To study the molecular mechanism of celery seed inhibiting or treating gout by using network pharmacology and molecular docking. Methods: TCMSP database and the network maps were constructed with Cytoscape3.9.0 software. Gout-related targets were collected in GeneCard database and OMIM database, crossed with the main component targets of celery seed and imported into STRING database for protein-protein interaction (protein-protein interaction, PPI) analysis, core targets were obtained, core targets were introduced into DAVID, and GO function enrichment and KEGG pathway enrichment were performed in the database. Finally, AutoDock software was used to verify the key components with key targets. Results: There were 16 main components of celery seeds, 69 common targets. After topological analysis, quercetin, apigenin, luteolin, celery, five core components and 10 key targets of gout TNF, MAPK14, IL4, CXCL8, LYN, PDGFRβ, HCK, VEGFA, ITGA, IL2, were closely involved in inhibiting or treating gout. The results of GO and KEGG analysis showed that the core components of celery seed acted through regulating biological processes such as apoptosis, proliferation and migration, and through PI3K-Akt signaling pathway, IL-17 signaling pathway, MAPK signaling pathway, and NF-κB signaling pathway. The molecular docking results showed that the five core components were closely bound to the 10 key target proteins with high confidence, verifying the accuracy of the network pharmacology prediction results. Conclusion: This study reveals the role of celery seed in inhibiting or treating gout, and lays a foundation for the development of single Chinese herbal medicine and the study of "medicine and food homology" to control metabolic diseases.

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李镁娟,张 军,张云数,等.网络药理学结合分子对接技术揭示芹菜籽抑制痛风的潜在分子机制[J].食品与机械,2024,40(3):44-51.
LI Meijuan, ZHANG Jun, ZHANG Yunshu, et al. Potential molecular mechanism of celery seed in gout treatment of network pharmacology with molecular docking[J]. Food & Machinery,2024,40(3):44-51.

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  • 收稿日期:2024-01-03
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  • 在线发布日期: 2024-04-30
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