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Stability, Bioavailability, and Structure–Activity Relationship of Casein-Derived Peptide YPVEPF with a Sleep-Enhancing Effect
Journal of Agricultural and Food Chemistry ( IF 5.7 ) Pub Date : 2022-11-16 , DOI: 10.1021/acs.jafc.2c05024
Jingjing Qian 1 , Lin Zheng 1 , Yijun Zhao 2 , Mouming Zhao 1, 2, 3
Affiliation  

YPVEPF (Tyr-Pro-Val-Glu-Pro-Phe) is an outstanding sleep-enhancing peptide derived from casein. This study aimed to evaluate the bioavailability of YPVEPF in vitro and in vivo and to explore its structure–activity relationship through a sleep test and cheminformatics. Our results showed that YPVEPF was unstable against gastrointestinal enzymes and almost totally degraded to YPVEP in vitro. However, the pharmaco-kinetics results in vivo showed that the Cmax of YPVEPF was 10.38 ± 4.01 ng/mL at 5 min, and YPVEPF could be detected in the stomach, intestine, and brain at 12.89 ± 0.55, 10.26 ± 0.23, and 2.47 ± 0.55 ng/g, respectively. The main metabolites including YPVEP, YP, PVEPF, and PVEP were identified. We first explored whether the fragment YPVEP also had a strong sleep-enhancing effect, and the sleep-enhancing effects of PVEPF and PVEP (lacking a Tyr residue) significantly decreased compared with those of YPVEPF and YPVEP. Moreover, molecular docking and quantum calculations revealed that the N-terminus Tyr played a dominant role in YPVEPF and YPVEP. They had distinctive self-folding structures and varying electron-withdrawing properties of the groups at the N terminus, allowing different binding modes and electron/proton transfer.

中文翻译:

具有促睡眠作用的酪蛋白衍生肽 YPVEPF 的稳定性、生物利用度和构效关系

YPVEPF (Tyr-Pro-Val-Glu-Pro-Phe) 是一种源自酪蛋白的出色的睡眠增强肽。本研究旨在评估 YPVEPF 在体外和体内的生物利用度,并通过睡眠测试和化学信息学探索其结构-活性关系。我们的结果表明 YPVEPF 对胃肠道酶不稳定,并且在体外几乎完全降解为 YPVEP。然而,体内药代动力学结果表明,C max5 分钟时 YPVEPF 的浓度为 10.38 ± 4.01 ng/mL,在胃、肠和脑中的 YPVEPF 浓度分别为 12.89 ± 0.55、10.26 ± 0.23 和 2.47 ± 0.55 ng/g。鉴定了主要代谢物,包括 YPVEP、YP、PVEPF 和 PVEP。我们首先探讨了片段 YPVEP 是否也有很强的睡眠增强作用,与 YPVEPF 和 YPVEP 相比,PVEPF 和 PVEP(缺少 Tyr 残基)的睡眠增强作用显着降低。此外,分子对接和量子计算表明,N 端 Tyr 在 YPVEPF 和 YPVEP 中起主导作用。它们具有独特的自折叠结构和 N 末端基团的不同吸电子特性,允许不同的结合模式和电子/质子转移。
更新日期:2022-11-16
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