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首页> 外文期刊>Chemistry: A European journal >Salt-Induced Adaptation of a Dynamic Combinatorial Library of Pseudopeptidic Macrocycles: Unraveling the Electrostatic Effects in Mixed Aqueous Media
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Salt-Induced Adaptation of a Dynamic Combinatorial Library of Pseudopeptidic Macrocycles: Unraveling the Electrostatic Effects in Mixed Aqueous Media

机译：盐诱导的伪肽大环化合物动态组合库的适应：揭示混合水介质中的静电效应。

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摘要

Dynamic combinatorial libraries are powerful systems for studying adaptive behaviors and relationships, as models of more complex molecular networks. With this aim, we set up a chemically diverse dynamic library of pseudo-peptidic macrocycles containing amino-acid side chains with differently charged residues (negative, positive, and neutral). The responsive ability of this complex library upon the increase of the ionic strength has been thoroughly studied. The families of the macrocyclic members concentrating charges of the same sign showed a large increase in its proportion as the ionic strength increases, whereas those with residues of opposite charges showed the reverse behavior. This observation suggested an electrostatic shielding effect of the salt within the library of macrocycles. The top-down deconvolution of the library allowed us to obtain the fundamental thermodynamic information connecting the library members (exchange equilibrium constants), as well as to parameterize the adaptation to the external stimulus. We also visualized the physicochemical driving forces for the process by structural analysis using NMR spectroscopy and molecular modeling. This knowledge permitted the full understanding of the whole dynamic library and also the de novo design of dynamic chemical systems with tailored co-adaptive relationships, containing competing or cooperating species. This study highlights the utility of dynamic combinatorial libraries in the emerging field of systems chemistry.
机译：动态组合库是研究自适应行为和关系的强大系统，是更复杂的分子网络的模型。为了这个目标，我们建立了一个化学多样化的假肽大环动力学文库，其中包含氨基酸侧链以及不同电荷的残基（负，正和中性）。对该复合库对离子强度增加的响应能力进行了深入研究。随着离子强度的增加，具有相同符号的大环成员集中电荷的家族显示其比例大幅度增加，而具有相反电荷残基的大环成员的家族表现出相反的行为。该观察结果表明盐在大环化合物库中具有静电屏蔽作用。库的自上而下的反卷积使我们能够获得连接库成员的基本热力学信息（交换平衡常数），以及参数化对外部刺激的适应性。我们还通过使用NMR光谱和分子建模的结构分析来可视化该过程的物理化学驱动力。这些知识使您可以全面了解整个动态库，也可以从头开始设计动态化学系统，该系统具有量身定制的自适应关系，包含竞争或合作物种。这项研究突出了动态组合库在系统化学新兴领域中的实用性。

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