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日用化学工业（中英文）

日用化学工业（中英文） ›› 2025, Vol. 55 ›› Issue (1): 63-74.doi: 10.3969/j.issn.2097-2806.2025.01.008

• 开发与应用 • 上一篇    下一篇

LC-MS/MS联合网络药理学、分子对接探究草莓叶抗氧化作用靶点及机制

周友良,路婉杉,成志伟,董坤*()   

  1. 北京工商大学 轻工科学与工程学院 北京市植物资源研究开发重点实验室，北京 100048
  • 收稿日期:2024-02-10 修回日期:2025-01-03 出版日期:2025-01-22 发布日期:2025-01-23

LC-MS/MS combined with network pharmacology and molecular docking to explore the targets and mechanisms of antioxidant effects of strawberry leaves

Youliang Zhou,Wanshan Lu,Zhiwei Cheng,Kun Dong*()   

  1. Beijing Key Laboratory of Plant Resources Research and Development, College of Chemistry and Materials Engineering, Beijing Technology and Business University, Beijing 100048, China
  • Received:2024-02-10 Revised:2025-01-03 Online:2025-01-22 Published:2025-01-23
  • Contact: E-mail: dongkun@btbu.edu.cn.

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摘要：

基于LC-MS/MS，联合网络药理学和分子对接探究草莓叶成分发挥抗氧化作用机制。以新鲜草莓叶为试材，采用LC-MS/MS对草莓叶全成分进行检测，共检测到985种化合物。以相对含量（在草莓叶全成分中质量比）大于1%且DL≥0.18为指标，筛选出5种草莓叶活性成分，分别为蔗糖、海藻糖、儿茶素、原花青素B1、灯盏乙素。通过Swiss Target Prediction数据库预测到活性成分的作用靶点共87个，儿茶素未预测到作用靶点；通过Genecards、OMIM、TTD数据库筛选到氧化应激相关靶点共有13 711个；取交集得到草莓叶活性成分抗氧化的潜在靶点共83个。结合STRING数据库进行草莓叶活性成分-抗氧化潜在靶点蛋白互作网络构建，取degree值排名前30的靶点作为草莓叶抗氧化核心靶点，对核心靶点进行GO、KEGG富集分析，GO功能富集分析主要得到蛋白酪氨酸激酶活性、一氧化氮合成酶调节剂活性等条目；KEGG通路富集分析主要得到MAPK、Rap1、PI3K-Akt、Ras、脂质与动脉粥样硬化等通路。通过Cytoscape 3.9.1软件构建草莓叶“活性成分-抗氧化核心靶点-通路”网络并进行分子对接验证，结果显示，原花青素B1、蔗糖、灯盏乙素、海藻糖与SRC、TNF、EGFR均具有较稳定的结合能力。综上所述，草莓叶中的活性成分原花青素B1、蔗糖、灯盏乙素、海藻糖，可能通过SRC、TNF、EGFR等靶点调控MAPK、Rap1、PI3K-Akt、Ras、脂质与动脉粥样硬化等通路实现抗氧化功效，为草莓叶的开发利用提供理论依据。

关键词: 草莓叶, LC-MS/MS, 网络药理学, 分子对接, 抗氧化

Abstract:

This study jointed network pharmacology and molecular docking based on LC-MS/MS to explore the mechanism of strawberry leaf constituents exerting antioxidant effects. A total of 985 compounds were detected in the whole constituents of strawberry leaves by LC-MS/MS using fresh strawberry leaves as test material. Based on the relative content （mass ratio in the whole strawberry leaf constituents） of more than 1% and DL≥0.18, five active ingredients of strawberry leaves are screened out, which are sucrose, trehalose, catechin, procyanidin B1, and scutellarin, respectively. A total of 87 targets of the active ingredients are predicted by Swiss Target Prediction database, and no target is predicted for catechins. A total of 13 711 targets related to oxidative stress are screened by Genecards, OMIM, and TTD databases, and a total of 83 potential antioxidant targets are obtained by taking the intersection to obtain the strawberry leaf active ingredients. Combined with the STRING database, we constructed the protein interaction network of strawberry leaf active ingredient-antioxidant potential targets, and took the targets with the top 30 degree values as the core targets of strawberry leaf antioxidant, and carried out the GO and KEGG enrichment analysis on the core targets, which mainly obtained the entries of protein tyrosine kinase activity and the activity of nitric oxide synthase regulator. The KEGG pathway was also analyzed. KEGG pathway enrichment analysis mainly obtains MAPK, Rap1, PI3K-Akt, Ras, lipid and atherosclerosis pathways. The pathways were analysed by Cytoscape 3.9.1 software to construct the “active ingredient-antioxidant core target-pathway” network of strawberry leaves and carry out molecular docking validation. The results show that procyanidin B1, sucrose, scutellarin, and trehalose have a more stable binding ability with SRC, TNF, and EGFR. In conclusion, the active ingredients of procyanidin B1, sucrose, scutellarin, and trehalose in strawberry leaves may regulate MAPK, Rap1, PI3K-Akt, Ras, lipids and atherosclerosis through SRC, TNF and EGFR to achieve antioxidant efficacy, which provides a theoretical basis for the development and utilisation of strawberry leaves.

Key words: strawberry leaf, LC-MS/MS, cyberpharmacology, molecular docking, antioxidant

中图分类号: 

  • TQ658