开发具有抗氧化活性的含半胱氨酸二肽和三肽的 QSARs:半胱氨酸位置的影响。

IF 3 3区 生物学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY
Lucas A. Garro, Matias F. Andrada, Esteban G. Vega-Hissi, Sonia Barberis, Juan C. Garro Martinez
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引用次数: 0

摘要

在食品工业中,抗氧化剂对提高食品的氧化稳定性起着至关重要的作用。近年来,由于化学添加剂潜在的高毒性,人们越来越多地寻找新的天然抗氧化剂。因此,合成和评估肽的抗氧化活性是当前的一个研究领域。在本研究中,我们对含半胱氨酸的 19 种二肽和 19 种三肽进行了定量结构活性关系分析(QSAR)。研究的主要目的是了解肽的结构与其抗氧化活性之间的关系。为此,使用 PaDEL 软件计算了一维和二维分子描述符,该软件提供了化合物的结构、形状、大小、电荷、极性、溶解度和其他方面的信息。为二肽和三肽建立了不同的 QSAR 模型。二肽模型的统计参数(R2train = 0.947 和 R2test = 0.804)和三肽模型的统计参数(R2train = 0.923 和 R2test = 0.847)表明所生成的模型具有较高的预测能力。然后,分析了半胱氨酸位置对预测新的二肽和三肽抗氧化活性的影响,并将它们与谷胱甘肽进行了比较。除 SC、TC 和 VC 外,当半胱氨酸位于 N 端位置时,二肽的活性会增加。在三肽中,我们观察到当半胱氨酸位于 N 端位置时,其活性显著增加。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Development of QSARs for cysteine-containing di- and tripeptides with antioxidant activity:influence of the cysteine position

Development of QSARs for cysteine-containing di- and tripeptides with antioxidant activity:influence of the cysteine position

Development of QSARs for cysteine-containing di- and tripeptides with antioxidant activity:influence of the cysteine position

Antioxidants agents play an essential role in the food industry for improving the oxidative stability of food products. In the last years, the search for new natural antioxidants has increased due to the potential high toxicity of chemical additives. Therefore, the synthesis and evaluation of the antioxidant activity in peptides is a field of current research. In this study, we performed a Quantitative Structure Activity Relationship analysis (QSAR) of cysteine-containing 19 dipeptides and 19 tripeptides. The main objective is to bring information on the relationship between the structure of peptides and their antioxidant activity. For this purpose, 1D and 2D molecular descriptors were calculated using the PaDEL software, which provides information about the structure, shape, size, charge, polarity, solubility and other aspects of the compounds. Different QSAR model for di- and tripeptides were developed. The statistic parameters for di-peptides model (R2train = 0.947 and R2test = 0.804) and for tripeptide models (R2train = 0.923 and R2test = 0.847) indicate that the generated models have high predictive capacity. Then, the influence of the cysteine position was analyzed predicting the antioxidant activity for new di- and tripeptides, and comparing them with glutathione. In dipeptides, excepting SC, TC and VC, the activity increases when cysteine is at the N-terminal position. For tripeptides, we observed a notable increase in activity when cysteine is placed in the N-terminal position.

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来源期刊
Journal of Computer-Aided Molecular Design
Journal of Computer-Aided Molecular Design 生物-计算机:跨学科应用
CiteScore
8.00
自引率
8.60%
发文量
56
审稿时长
3 months
期刊介绍: The Journal of Computer-Aided Molecular Design provides a form for disseminating information on both the theory and the application of computer-based methods in the analysis and design of molecules. The scope of the journal encompasses papers which report new and original research and applications in the following areas: - theoretical chemistry; - computational chemistry; - computer and molecular graphics; - molecular modeling; - protein engineering; - drug design; - expert systems; - general structure-property relationships; - molecular dynamics; - chemical database development and usage.
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