基于UPLC-Q-TOF-MS/MS结合网络药理学和分子对接探讨王枣子叶抗炎的药效物质及作用机制

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NETL
NSTL
万方数据
维普

中文摘要：目的:本文旨在利用UPLC-Q-TOF-MS/MS技术,快速准确地鉴定王枣子叶的化学成分,结合网络药理学和分子对接方法,探究王枣子叶抗炎的潜在分子作用机制.方法:首先通过UPLC-Q-TOF-MS/MS分析王枣子叶的主要化学成分,并利用Swiss Target Prediction数据库预测其主要成分靶点,通过GeneCards数据库收集抗炎的相关治疗靶点,运用Venny 2.1构建韦恩图取主要成分靶点、GeneCards抗炎靶点交集,其次通过String数据库构建蛋白相互作用网络,将结果导入Cytoscape 3.6.0软件构建蛋白互作网络及成分-靶点-通路网络.通过Metascape数据库对靶点基因进行GO功能富集分析和KEGG通路富集分析,最后利用Autodock等软件将网络中预测到的关键活性成分与关键靶点进行分子对接验证.结果:从王枣子叶中共鉴定出化合物63个,显示60个抗炎作用的活性成分和203个潜在靶点.主要通过炎症反应的调节、炎症反应、细胞迁移的积极调节、磷酸化的正向调节、对激素的反应等生物过程,以及Pathways in cancer、AGE-RAGE signaling pathway in diabetic com-plications、Lipid and atherosclerosis、EGFR tyrosine kinase inhibitor resistance、Proteoglycans in cancer、Kaposi sarcoma-associated her-pesvirus infection、PI3K-Akt signaling pathway、Prostate cancer、Chemical carcinogenesis-receptor activation、Fluid shear stress and atherosclerosis等关键信号通路,发挥抗炎的作用.结论:王枣子叶的多种有效成分能够通过多靶点、多通路发挥抗炎作用.

外文标题：Study on anti-inflammatory substances and mechanism of Isodon suzhouensis leaves based on UPLC-Q-TOF-MS/MS,network pharmacology and molecular docking

外文摘要：In this study,UPLC-Q-TOF-MS/MS was used to rapidly and accurately identify the chemical constit-uents of Isodon suzhouensis leaves,and the potential molecular mechanism of the anti-inflammatory function of Isod-on suzhouensis leaves was studied based on network pharmacology and molecular docking.Firstly,the main chemi-cal components of Isodon suzhouensis leaves were analyzed by UPLC-Q-TOF-MS/MS,and the main component tar-gets were predicted by using the Swiss Target Prediction database.The anti-inflammatory therapeutic targets were collected by using GeneCards database.Venny 2.1 was used to construct the intersection of the major component targets and the anti-inflammatory targets.The protein interaction network was constructed by using String database,and the results were imported into Cytoscape 3.6.0 to construct the protein interaction network and the component-target-pathway network.GO functional enrichment analysis and KEGG pathway enrichment analysis were carried out for target genes through Metascape database.Finally,the key active components and key targets were verified by molecular docking in Autodock.A total of 63 compounds were identified in Isodon suzhouensis leaves,showing 60 anti-inflammatory active components and 203 potential targets.Isodon suzhouensis leaves play an anti-inflammatory role mainly through the regulation of inflammatory response,inflammatory response,positive regulation of cell migra-tion,positive regulation of phosphorylation,response to hormones and other biological processes,as well as pathways in cancer,AGE-RAGE signaling pathway in diabetic complications,lipid and atherosclerosis,EGFR tyrosine kinase inhibitor resistance,proteoglycans in cancer,Kaposi sarcoma-associated herpesvirus infection,PI3K-Akt signaling pathway,prostate cancer,chemical carcinogenes-receptor activation,fluid shear stress and atherosclerosis,and other key signaling pathways.In conclusion,the effective components of Isodon suzhouensis leaves exert anti-inflammatory effect through multi targets and multi pathways.

外文关键词：

Isodon suzhouensis leavesUPLC-Q-TOF-MS/MSanti-inflammatorynetwork pharmacologymolec-ular docking

作者：

魏美琪、张卫青、梁伟、刘培贵、张丽萍、晏晨

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作者单位：

贵州中医药大学,贵州贵阳 550002

安顺市人民医院,贵州安顺 561000

关键词：

王枣子叶 UPLC-Q-TOF-MS/MS 抗炎网络药理学分子对接

基金：

贵州省卫生健康委科学技术基金项目贵州省卫生健康委员会科学技术基金贵州省科技计划项目2021年度安顺市科技局社会发展项目

项目编号：

gzwkj2021-364gzwkj2021-440黔科合支撑[2022]一般189安市科社[2021]41号

出版年：

2024

贵州科学

贵州科学院

贵州科学

影响因子：0.395

ISSN：1003-6563

年,卷(期)：2024.42(2)

参考文献量39