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热带海洋学报

• • 上一篇    

基于网络药理学、分子对接和量子化学虚拟筛选潜在抗骨关节炎海参活性肽及其机理*

段艾伶1,2，黎思1,2，赵祥弹1,2，陈华2，万鹏2，陈得科2，蔡冰娜2，潘剑宇2   

  1. 1. 中国科学院大学, 北京, 100049; 
    2. 热带海洋环境与岛礁生态全国重点实验室/广东省海洋药物重点实验室，中国科学院南海海洋研究所，广东广州，510301

  • 收稿日期:2025-01-15 修回日期:2025-03-26 接受日期:2025-04-01
  • 通讯作者: 潘剑宇
  • 基金资助:

    广东省海洋经济发展专项(GDNRC[2024]49),广东省自然科学科学基金项目(2024A1515030009),南沙区科技计划项目(2023ZD014)

Virtual screening of potentially anti-osteoarthritic sea cucumber active peptides and their mechanisms based on network pharmacology, molecular docking, and quantum chemistry*

DUAN Ailing1,2, LI Si1,2, ZHAO Xiangtan1,2, CHEN Hua2, WAN Peng2, CHEN Deke2, CAI Bingna2, PAN Jianyu 2   

  1. 1. University of Chinese Academy of Sciences, Beijing 100049, China;

    2. State Key Laboratory of Tropical Oceanography/Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology, Chinese Academy of Sciences, Guangzhou 510301,China

  • Received:2025-01-15 Revised:2025-03-26 Accepted:2025-04-01
  • Supported by:
    Marine Economic Development Project of Guangdong(GDNRC[2024]49); National Natural Science Foundation of Guangdong(2024A1515030009); Science and Technology Program of Nansha, Guangzhou(2023ZD014)

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摘要： 骨关节炎（Osteoarthritis，OA）是一种慢性关节退行性疾病，其特征是关节软骨逐渐丧失和关节结构的破坏。本文研究了海参肽在抗骨关节炎（OA）中的潜在作用，通过计算机模拟胃肠道酶解过程和在线数据库预测，筛选出海参蛋白中的活性肽段。结合网络药理学、分子对接和量子化学计算，虚拟筛选得出一条具有较强抗OA活性的海参候选肽（FDPVIEEYHNGF）。进一步的分析揭示，该肽可能通过调节IL-17和TNF信号通路，抑制炎症反应、胶原降解以及基质金属蛋白酶（MMPs）的活性，缓解OA。海参肽可能与OA的潜在核心靶点MMP9、IL -17RA形成氢键，进而影响相关信号通路，减少炎症反应，干预细胞外基质重塑，减轻对胶原的破坏。本研究为海参肽作为功能性食品成分应用于骨关节炎的食品开发提供了新的思路。

关键词: 海参肽, 骨关节炎, 网络药理学, 分子对接, 量子化学

Abstract: Osteoarthritis (OA) is a chronic degenerative joint disease characterized by the progressive loss of articular cartilage and the destruction of joint structures. This study investigates the potential role of sea cucumber peptides in treating OA. Through computer simulations of gastrointestinal digestion and online database predictions, bioactive peptides from sea cucumber protein were identified. Using network pharmacology, molecular docking, and quantum chemical calculations, a sea cucumber peptide candidate (FDPVIEEYHNGF) with strong anti-OA activity was virtually screened. Further analysis suggests that this peptide may alleviate OA by modulating the IL-17 and TNF signaling pathways, inhibiting inflammation, collagen degradation, and the activity of matrix metalloproteinases (MMPs). The sea cucumber peptide may form hydrogen bonds with MMP9 and IL-17RA, a potential core target for OA, thereby influencing the related signaling pathways, reducing inflammation, intervening in extracellular matrix remodeling, and mitigating collagen degradation. This study provides new insights into the application of sea cucumber peptides as functional food ingredients in the development of therapeutic foods for OA.

Key words: sea cucumber peptides, osteoarthritis, network pharmacology, molecular docking, quantum Chemistry