Journal of Tropical Oceanography

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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)

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