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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Mapping the affinity of aluminum(III) for biophosphates: interaction mode and binding affinity in 1:1 complexes
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Mapping the affinity of aluminum(III) for biophosphates: interaction mode and binding affinity in 1:1 complexes

机译：绘制铝（III）对生物磷酸盐的亲和力：1：1复合物中的相互作用模式和结合亲和力

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摘要

The interaction of aluminum with biomolecular building blocks is a topic of interest as a first step to understand the potential toxic effects of aluminum in biosystems. Among the different molecules that aluminum can bind in a biological environment, phosphates are the most likely ones, due to their negatively charged nature. In the present paper, we combined DFT quantum mechanical calculations with the implicit solvent effect in order to characterize the interaction of Al(III) with these molecules. An extended set composed of a total of 59 structures was investigated, which includes various types of phosphates (monoester, diester, triester-phosphates) and various phosphate units (mono-, di-and tri-phosphate), considering various charge and protonation states, and different binding modes. The goal is to unveil the preferential interaction mode of Al(III) with phosphates in 1:1 complexes. Our results reveal that Al(III) prefers to form dicoordinated complexes with two phosphates, in which the interaction with each of the phosphates is of monodentate character. Our results also suggest a high affinity for binding basic phosphate groups, pointing to ATP, phosphorylated peptides, and basic diphosphates (such as 2,3-DPG) as strong aluminum chelators.
机译：铝与生物分子构件的相互作用是了解铝在生物系统中潜在毒性作用的第一步，是一个令人感兴趣的话题。铝在生物环境中可以结合的不同分子中，磷酸盐由于其带负电荷的性质，是最可能的磷酸盐。在本文中，我们将DFT量子力学计算与隐式溶剂效应相结合，以表征Al（III）与这些分子的相互作用。研究了由59个结构组成的扩展集，其中考虑了各种电荷和质子化状态，其中包括各种类型的磷酸盐（单酯，二酯，三酯磷酸盐）和各种磷酸盐单元（单磷酸，二磷酸和三磷酸）。 ，以及不同的绑定模式。目的是揭示Al（III）与磷酸盐在1：1配合物中的优先相互作用模式。我们的结果表明，Al（III）倾向于与两种磷酸盐形成双配位络合物，其中与每种磷酸盐的相互作用具有单齿特征。我们的结果还表明对结合碱性磷酸基团具有很高的亲和力，表明ATP，磷酸化肽和碱性二磷酸酯（例如2,3-DPG）是强铝螯合剂。

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