| 武春燕#,刘倩#,杨伊倩,等.环氧合酶-2鲍鱼抑制肽的筛选研究[J].中国海洋药物,2026,(2):-. |
| 环氧合酶-2鲍鱼抑制肽的筛选研究 |
| Screening of cyclooxygenase-2 abalone inhibitory peptides |
| 投稿时间：2025-04-10 修订日期：2026-01-08 |
| DOI： |
| 中文关键词: 鲍鱼 COX-2 分子对接 分子动力学模拟 |
| English Keywords:Abalone COX-2 Molecular docking Molecular dynamics simulations |
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| 中文摘要: |
| 目的 筛选鲍鱼经胰蛋白酶酶解产物中潜在的COX-2抑制肽,为COX-2抑制肽的研究和鲍鱼的综合利用提供依据。方法 采用亲和超滤-nanoLC-MS/MS方法筛选出潜在COX-2抑制肽,对这些肽进行活性预测、理化性质分析和药代动力学特性分析,筛选出PeptideRanker评分大于0.5、具有良好水溶性且无毒无致敏性的多肽。对符合条件的多肽进行分子对接分析,评估其与COX-2蛋白的结合模式及相互作用方式,并通过分子动力学模拟计算多肽-蛋白复合物的稳定性。结果 根据活性预测、理化性质和药代动力学特性分析筛选出GGVGPQGPR、AGFAGDDAPR等5个肽,分子对接结果显示,5个肽与COX-2蛋白的结合能均小于-40 kcal/mol；分子动力学模拟显示,多肽-蛋白复合物的RMSD位移范围为0.20-0.40 nm,肽结合区RMSF值较低,曲线整体呈现平稳趋势,具有较好的稳定性。结论 研究表明,鲍鱼经胰蛋白酶酶解的产物中部分多肽有潜在COX-2抑制作用,后续研究可进一步验证多肽的生物活性和作用机制,为COX-2抑制肽的研究和功能性分子设计提供信息。 |
| English Summary: |
| Objective Screening of potential COX-2 inhibitory peptides in the trypsin digest products of abalone, to provide a basis for the study of COX-2 inhibitory peptides and the comprehensive utilisation of abalone. Methods Potential COX-2 inhibitory peptides were screened by affinity ultrafiltration-nanoLC-MS/MS, and these peptides were subjected to activity prediction, physicochemical property analysis, and pharmacokinetic characterisation, to select peptides with PeptideRanker scores of greater than 0.5, with good aqueous solubility, and non-toxicity and non-sensitising properties. The eligible peptides were subjected to molecular docking analysis to assess their binding mode and interaction with COX-2 proteins, and the stability of the peptide-protein complexes was calculated by molecular dynamics simulation. Results Five peptides, including GGVGPQGPR and AGFAGDDAPR, were screened based on the activity prediction, |
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