<br>通过短链肽组学、定量构效关系分析和分子对接，对衰老过程中新型生物活性肽进行虚拟筛选、鉴定和潜在的抗氧化机制,Food Research International

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通过短链肽组学、定量构效关系分析和分子对接，对衰老过程中新型生物活性肽进行虚拟筛选、鉴定和潜在的抗氧化机制
Food Research International ( IF 7.0 ) Pub Date : 2023-06-11 , DOI: 10.1016/j.foodres.2023.113129
An Du ₁ , Wei Jia ₂

Affiliation

抗氧化肽受到了极大的关注。然而，对源自白酒的抗氧化肽的研究很少。在风香型白酒（FFB）中，通过定制的短链肽组学方法筛选和分析了 14 个被认为具有潜在短链肽（氨基酸数在 2 到 4 之间的氨基酸数，SCPs）在 14 年的老化过程中，观察到 FFB 陈酿 3 年和 6 年之间的明显差异。通过基于高通量平行反应监测的合成标准品鉴定并准确定量了总共 39 种特征 SCP，含量范围为 0.16 至 279.33 μg L-1。结合吸收、分布、代谢、排泄和毒性分析模型，PGRW、WK、SC 和 PAW，使用基于双端位置编号法的定制定量构效关系（QSAR）模型获得了四种具有高 ABTS 自由基清除能力的新型抗氧化肽，满意的决定系数（R2）、内部交叉验证的 R2 （Q2）和外部 R2 （R2pre）为 0.925，分别为 0.808 和 0.665。此外，通过分子对接分析，这 4 种抗氧化肽可以阻断 Keap-Nrf2 相互作用并促进 Nrf2 的积累，并且肽 PGRW 和 Keap1 之间的相互作用能高于基于 CHARMm 强制场的表没食子儿茶素没食子酸酯和 Keap1 之间的相互作用能。总体而言，本研究促进了白酒中功能性肽的发现和对衰老机制的理解。

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Virtual screening, identification, and potential antioxidant mechanism of novel bioactive peptides during aging by a short-chain peptidomics, quantitative structure–activity relationship analysis, and molecular docking

Antioxidant peptides have received a great deal of attention. However, only a few studies have been conducted on the antioxidant peptides originating from Baijiu. A total of 1490 features deemed potential short-chain peptides (the amino acid number between 2 and 4, SCPs) were screened and analyzed by a customized short-chain peptidomics approach in Feng-flavor Baijiu (FFB) during 14 years of aging, with an obvious discrepancy between FFB aged for 3 years and 6 years being observed. Thirty-nine characteristic SCPs in total were identified and accurately quantified by high-throughput parallel reaction monitoring-based synthetic standards, with the contents ranging from 0.16 to 279.33 μg L−1. Combined with the absorption, distribution, metabolism, excretion, and toxicity analysis model, PGRW, WK, SC, and PAW, four novel antioxidant peptides with high ABTS radical scavenging capacity, were obtained using a customized quantitative structure–activity relationship (QSAR) model based on a two terminal position numbering method, with satisfied coefficients of determination (R2), internal cross-validated R2 (Q2), and external R2 (R2pre) of 0.925, 0.808, and 0.665, respectively. Furthermore, these 4 antioxidant peptides could block the Keap-Nrf2 interaction and promote the accumulation of Nrf2 by molecular docking analysis, and the interaction energy between peptide PGRW and Keap1 was higher than that between epigallocatechin gallate and Keap1 based on CHARMm forced field. Overall, this study facilitated the discovery of functional peptides in Baijiu and the understanding of aging mechanisms.

更新日期：2023-06-11

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