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Comparative Study of the Chemical Reactivity of Helical Peptide Models for Protein Glycation

机译:蛋白质甘露治疗螺旋肽模型的化学反应性比较研究

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Non-enzymatic glycation of proteins has been implicated as an important cause of the complications associated with diabetes and Alzheimer disease. It is well known that glycation involves the reactivity of, primarily, the ε-amino group of the lysines present in the protein. The immediate chemical environment of an amino group modulates the glycation reaction. In this work, several model helical peptides for protein glycation has been studied by resorting to QM:MM calculations through the ONIOM methodology. Some Conceptual DFT descriptors have been calculated that allowed the comparison of the chemical reactivity between the different model peptides in terms of the position of the Lys group and other spatially proximate amino acid residues.
机译:蛋白质的非酶促糖基因涉及与糖尿病和阿尔茨海默病相关的并发症的重要原因。众所周知,糖化术涉及主要是蛋白质中存在的赖氨酸的ε-氨基的反应性。氨基的直接化学环境调节糖化反应。在这项工作中,通过诉诸QM:MM计算,研究了几种用于蛋白质糖糖的螺旋肽,通过oniom方法计算。已经计算了一些概念DFT描述符,其允许在Lys基团和其他空间邻近氨基酸残基的位置方面比较不同模型肽之间的化学反应性。

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