Olga Ksenofontova

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A comparative analysis of the two most widely used water models, SPC/E and TIP4P, was carried out. The applicability of the models for studying the conformational mobility of peptides of the insulin superfamily, including proinsulin and insulin-like growth factors (IGF1 and IGF2), was assessed. It was demonstrated that, in the case of both water models, the(More)
Introduction of mutations in an insulin molecule is one of the important approaches to drug development for treatment of diabetes mellitus. Generally, usage of mutations is aimed at activation of insulin and insulin receptor interaction. Such mutations can be considered as positive. Mutations that reduce the binding efficacy are negative. There are neutral(More)
A novel chemical platform based on branched piperazine-2,5-dione derivatives (2,5-diketopiperazines) for creating orally available biologically active peptidomimetics has been developed. The platform includes a diketopiperazine scaffold with "built-in" functionally active peptide fragments covalently attached via linkers. The concept was applied to two(More)
In this work we carried out a comparative analysis of the two most popular water models-SPC/E and TIP4P and estimated the ability of using ones for insulin superfamily peptides-proinsulin and insulin-like growth factors (IGF1 and IGF2). It was shown that root-mean-square deviations and radius of gyration had tend to be in reversed phase when both water(More)
The goal of the work was to perform by the method of molecular dynamics a comparative analysis of conformational mobility of evolutionary related peptides—insulin, proinsulin, IGF1, and IGF2. The proinsulin molecule has been shown to have the highest mobility, whereas IGF1—the lowest. Rotation radius (Rg) of insulin, IGF1, and IGF2 changes insignificantly,(More)
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