Key Laboratory of Dairy Science, Ministry of Education, Northeast Agricultural University, Harbin 150030, PR China; Department of Food Science, Northeast Agricultural University, Harbin 150030, PR China.
Department of Food Science, Northeast Agricultural University, Harbin 150030, PR China.
Food Chem. 2022 Mar 30;373(Pt A):130999. doi: 10.1016/j.foodchem.2021.130999. Epub 2021 Oct 12.
Human health can be damaged by free radicals, and antioxidant peptides are excellent radical scavengers. Antioxidant tripeptides data set based on 2,2'-azino-bis (3-ethylbenzothiazoline-6-sulofnic acid) (ABTS) assay was created, 9 types of descriptors were integrated and 4 quantitative structure-activity relationship (QSAR) models were constructed in this study. Several structural factors influencing the activity of antioxidant tripeptides and the dominant amino acids at each position of tripeptides were revealed by the optimal model. Ten food-derived tripeptides with higher activity were selected for synthesis and activity determination. Molecular docking results demonstrated that these tripeptides were stably bound to the Keap1 receptor, further elucidating the antioxidant mechanism. It was known from the simulation of gastrointestinal digestion experiments that the model results possessed a guiding effect on the selection of proteins with high antioxidant activity. The performance of the model was proved to be robust after validation.
自由基会损害人体健康，而抗氧化肽是出色的自由基清除剂。本研究基于 2,2′-连氮-双（3-乙基苯并噻唑啉-6-磺酸）（ABTS）测定法创建了抗氧化三肽数据集，综合了 9 种描述符，并构建了 4 种定量构效关系（QSAR）模型。通过最优模型揭示了影响抗氧化三肽活性的几个结构因素和三肽每个位置的主导氨基酸。选择了 10 种具有更高活性的食物衍生三肽进行合成和活性测定。分子对接结果表明，这些三肽与 Keap1 受体稳定结合，进一步阐明了抗氧化机制。通过胃肠道消化实验的模拟可知，模型结果对选择具有高抗氧化活性的蛋白质具有指导作用。经过验证后，证明了模型的性能具有稳健性。
