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中国精品科技期刊2020
楚邵璇,王晓,唐征,等. 基于网络药理学及分子对接探究荷叶生物碱抗高尿酸血症的作用机制[J]. 食品工业科技,2024,45(17):1−11. doi: 10.13386/j.issn1002-0306.2023110189.
引用本文: 楚邵璇,王晓,唐征,等. 基于网络药理学及分子对接探究荷叶生物碱抗高尿酸血症的作用机制[J]. 食品工业科技,2024,45(17):1−11. doi: 10.13386/j.issn1002-0306.2023110189.
CHU Shaoxuan, WANG Xiao, TANG Zheng, et al. Action Mechanism of Nelumbo nucifera Leaf Alkaloids in the Treatment of Hyperuricemia Based on Network Pharmacology and Molecular Docking[J]. Science and Technology of Food Industry, 2024, 45(17): 1−11. (in Chinese with English abstract). doi: 10.13386/j.issn1002-0306.2023110189.
Citation: CHU Shaoxuan, WANG Xiao, TANG Zheng, et al. Action Mechanism of Nelumbo nucifera Leaf Alkaloids in the Treatment of Hyperuricemia Based on Network Pharmacology and Molecular Docking[J]. Science and Technology of Food Industry, 2024, 45(17): 1−11. (in Chinese with English abstract). doi: 10.13386/j.issn1002-0306.2023110189.

基于网络药理学及分子对接探究荷叶生物碱抗高尿酸血症的作用机制

Action Mechanism of Nelumbo nucifera Leaf Alkaloids in the Treatment of Hyperuricemia Based on Network Pharmacology and Molecular Docking

  • 摘要: 目的:运用网络药理学及分子对接分析荷叶生物碱类化合物治疗高尿酸血症的作用机制。方法:通过数据库检索获取荷叶生物碱类化合物作用靶点以及高尿酸血症靶点,通过Cytoscape 3.8.0建立荷叶生物碱类化合物的“成分-疾病-靶点”网络,利用微生信平台进行基因本体论(GO)分析和京都基因与基因组百科全书(KEGG)通路分析,并将核心靶点与关键成分进行分子对接验证。结果:通过文献检索获取27种荷叶生物碱类化合物信息,包括荷叶碱、衡州乌药碱、莲心碱等,预测获得对应靶点337个,高尿酸血症相关靶点926个,关键靶点57个。荷叶生物碱类化合物治疗高尿酸血症的作用机制主要涉及GAPDH、STAT3、JUN、CASP3、PTGS2、XDH、MAPK1等靶基因,这些基因主要通过AGE-RAGE信号通路、PD-1通路、TNF信号通路、IL-17信号通路以及p53信号通路等调控蛋白表达发挥作用。分子对接结果显示化合物与分子靶点对接结果良好,荷叶碱、衡州乌药碱、莲心碱均可与关键靶点自发结合,其中莲心碱与蛋白PTGS2、JUN可形成最稳定结构,结合能可达−9.3 kcal/mol。结论:本研究预测荷叶生物碱类化合物通过调控多靶点、多通路发挥改善高尿酸血症的作用,为荷叶生物碱类化合物治疗高尿酸血症的分子研究提供了科学依据。

     

    Abstract: Objective: The mechanism of action of Nelumbo nucifera leaf alkaloids in the treatment of hyperuricemia was analyzed based on network pharmacology and molecular docking. Methods: The target of Nelumbo nucifera leaf alkaloids and disease targets related to hyperuricemia were obtained through database search. The "component-disease-target" network of Nelumbo nucifera leaf alkaloids was established through Cytoscape 3.8.0, and the gene ontology (GO) analysis and Kyoto encyclopedia of genes and genome (KEGG) pathway analysis were carried out using the bioinformatics-based platform. The core target and key components were verified by molecular docking. Results: The information of 27 kinds of Nelumbo nucifera leaf alkaloids, including nuciferine, coclaurine, liensinine, was obtained by literature search, and 337 corresponding targets, 926 hyperuricemia-related targets and 57 key targets were piedicted. The mechanism of action of Nelumbo nucifera leaf alkaloids in the treatment of hyperuricemia mainly involved GAPDH, STAT3, JUN, CASP3, PTGS2, XDH, MAPK1 and other target genes. These genes mainly played a role in regulating protein expression through AGE-RAGE signaling pathway, PD-L1 expression and PD-1 checkpoint pathway, TNF signaling pathway, IL-17 signaling pathway and p53 signaling pathway. The results of molecular docking showed that the compound had good docking results with the molecular target. Nuciferine, coclaurine and liensinine bound to the key targets spontaneously, among which liensinine formed the most stable structure with PTGS2 and JUN, and the binding energy could reach −9.3 kcal/mol. Conclusion: This study predicted that Nelumbo nucifera leaf alkaloids could ameliorate hyperuricemia by regulating multiple targets and action multiple pathways, which could provide scientific basis for molecular research of Nelumbo nucifera leaf alkaloids in the treatment of hyperuricemia.

     

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