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投稿时间:2024-05-17
投稿时间:2024-05-17
中文摘要: 基于网络药理和分子对接技术研究樱桃李多酚(Prunus cerasifera Ehrhart polyphenols,PEP)抗2 型糖尿病(diabetes mellitus type 2,T2DM)的潜在作用机制。通过查阅文献搜集樱桃李多酚的活性成分;利用PubChem、Sea 和SwissTargetPrediction 数据库获取樱桃李多酚活性成分的靶点蛋白,GeneCards 和OMIM 数据库检索T2DM 的疾病靶点。利用String 数据库构建蛋白-蛋白互作(protein-protein interaction,PPI)网络并进行拓扑学分析。利用DAVID 数据库进行基因本体(Gene Ontology,GO)和京都基因与基因组百科全书(Kyoto Encyclopedia of Genes and Genomes,KEGG)富集分析。利用Cytoscape 3.9.1 软件构建“活性成分-核心靶点-通路”网络。使用AutoDock Vina 1.1.2 和Py-Mol 2.5.4 软件计算结合能并进行分子对接可视化。结果表明,筛选得到樱桃李多酚的24 种活性成分及对应的HRAS、VEGFA 等13 个核心靶点;GO 分析其主要涉及的生物过程包括丝裂原活化蛋白激酶(mitogen-activated protein kinase,MAPK)级联的正向调节、蛋白质磷酸化的正调节和基因表达的负调控等;KEGG 富集分析主要涉及MAPK 信号通路、糖尿病并发症中的高级糖基化终末产物-受体(advanced glycation end products-receptor for advanced glycation end products,AGE-RAGE)信号通路和缺氧诱导因子1(hypoxia-inducible factor 1,HIF-1)信号通路等。综上,樱桃李多酚中的多种活性成分可通过多靶点、多通路发挥抗T2DM 的作用。
Abstract:To study the potential mechanism of action of Prunus cerasifera Ehrhart polyphenols (PEP) against diabetes mellitus type 2 (T2DM) based on network pharmacology and molecular docking techniques. The active ingredients of PEPs were collected by reviewing the literature;the target proteins of PEPs were obtained by searching PubChem,Sea,and SwissTargetPrediction databases,and the GeneCards and OMIM databases were used to retrieve the disease targets of T2DM. Protein-protein interaction (PPI) networks were constructed and topologically analyzed using the String database. Gene Ontology (GO) and Kyoto encyclopedia of genes and genomes(KEGG) enrichment analysis was performed using the DAVID database. Cytoscape 3.9.1 was used to construct the ′active component-core target-pathway′ network. The binding energy was calculated,and molecular docking was visualized using AutoDock Vina 1.1.2 and PyMol 2.5.4. The results showed that the 24 active components of PEPs and their corresponding 13 core targets,including HRAS and VEGFA,were screened.The GO analysis showed that the main biological processes involved included the positive regulation of the mitogen-activated protein kinase (MAPK) cascade,the positive regulation of protein phosphorylation,and the negative regulation of gene expression. The KEGG analysis showed that they were involved in the MAPK signaling pathway,advanced glycation end products-receptor for advanced glycation end products signaling pathway in diabetic complications,and hypoxia-inducible factor 1(HIF-1) signaling pathway. In summary,multiple active components in PEPs could exert anti-T2DM effects through multiple targets and multiple pathways.
keywords: Prunus cerasifera Ehrhart polyphenol diabetes mellitus network pharmacology molecular docking mechanism of action
文章编号:202514007 中图分类号: 文献标志码:
基金项目:新疆维吾尔自治区高校科研计划项目(XJEDU2023J031);新疆维吾尔自治区自然科学基金面上项目(2022D01A100)
| 作者 | 单位 |
| 韩贺龙1,曾卫军1,李静2,李艳红1* | 1.新疆特殊环境物种多样性应用与调控实验室,新疆特殊环境物种保护与调控生物学实验室,新疆师范大学 生命科学学院,新疆 乌鲁木齐 830017;2.新疆轻工职业技术学院食品与生物技术分院,新疆 乌鲁木齐 830021 |
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