文献类型：期刊文献

中文题名：基于分子模拟的文蛤免疫调节肽筛选及其稳定性评价

英文题名：Screening and stability evaluation of immunoregulatory peptides derived from Meretrix meretrix using molecular simulations

作者：吴婉仪[1];吴虹颖[1];曹文红[1,2];林海生[1,2];高加龙[1,2];范秀萍[1,2];郑惠娜[1,2];秦小明[1,2,3]

机构：[1]广东海洋大学食品科技学院,国家贝类加工技术研发分中心(湛江),广东湛江524088;[2]广东海洋大学深圳研究院,广东深圳518120;[3]南方海洋科学与工程广东省实验室(湛江),广东湛江524000

年份：2026

卷号：52

期号：11

起止页码：233

中文期刊名：食品与发酵工业

外文期刊名：Food and Fermentation Industries

收录：北大核心2023、、EI(收录号：20262821082351)、北大核心

基金：国家现代农业产业技术体系项目(CARS-49);广东省现代农业技术体系贝藻产业创新团队项目(2024CXTD23);广东省基础与应用基础研究基金项目(2024A1515010955)。

语种：中文

中文关键词：贝类;免疫调节肽;虚拟筛选;体外模拟消化;稳定性

外文关键词：shellfish;immunomodulatory peptides;virtual screening;in vitro simulated digestion;stability

中文摘要：海洋贝类源免疫调节肽的构效机制与稳定性研究是开发相关功能性食品的关键。该研究通过分子对接与动力学模拟技术,从16条明确肽序列的贝类免疫调节肽中筛选免疫调节潜力靶点,并结合细胞实验进行活性验证,最终评估最优肽的稳定性。结果表明,文蛤肽QLNWD与Toll样受体2(Toll-like receptors2,TLR2)和Toll样受体4/髓样分化因子2(Toll-like receptors4/myeloid differentiation factor 2,TLR4/MD-2)的结合能最强(分别为-8.3 kcal/mol和-8.1 kcal/mol),且分子动力学模拟提示其与TLR4/MD-2结合更稳定紧凑。在4条候选肽(QLNWD、RVAPEEHPVECRYLV、LLQLGSGR和DNSIAMESMK)中,QLNWD可剂量依赖性地增强RAW264.7细胞吞噬能力及NO释放量,免疫活性最优。稳定性研究显示,QLNWD经模拟胃肠消化后保留率仅为(10.48±0.39)%,其免疫活性易受高温、强碱及金属离子等加工贮藏条件影响。以上结果证实了QLNWD作为天然免疫调节剂的应用潜力,也为海洋源活性肽的理性筛选与功能性食品开发提供了理论参考。

外文摘要：Understanding the structure-activity relationship and stability of marine shellfish-derived immunomodulatory peptides is crucial for the development of related functional foods.This study used molecular docking and kinetic simulations to identify potential immunoregulatory targets among 16 peptides with known sequences.Cellular experiments validated their activity,and the stability of the most promising peptide was evaluated.Results showed that QLNWD exhibited the strongest binding affinity to toll-like receptors2(TLR2)and toll-like receptors4/myeloid differentiation factor 2(TLR4/MD-2),with binding energies of-8.3 kcal/mol and-8.1 kcal/mol,respectively.Molecular dynamics simulations further revealed a more stable and compact conformation when QLNWD was bound to TLR4/MD-2.Among the four candidate peptides(QLNWD,RVAPEEHPVECRYLV,LLQLGSGR,and DNSIAMESMK),QLNWD enhanced phagocytic activity and nitric oxide release in RA W264.7 cells in a dose-dependent manner,indicating superior immunostimulatory potential.Stability analysis showed that QLNWD had a gastrointestinal digestion retention rate of only(10.48±0.39)%,and its immunological activity was sensitive to environmental stressors such as high temperature,strong alkaline conditions,and metal ions.These findings confirm the potential of QLNWD as a natural immunomodulator and provide a theoretical foundation for the rational screening of marine-derived bioactive peptides and the development of functional foods.