Glutamyl-glutamate – a tailor-made chelating ligand for the [Be4O]6+ core in basic beryllium complexes and implications on investigations on the origins of chronic beryllium disease
Glutamyl-glutamate – a tailor-made chelating ligand for the [Be4O]6+ core in basic beryllium complexes and implications on investigations on the origins of chronic beryllium disease
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谷氨酰-谷氨酸——碱性铍配合物中 [Be4O]6+ 核心的定制螯合配体及其对慢性铍病起源研究的影响
DOI：
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发表时间：
2015
期刊：
影响因子：
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通讯作者：
R. Mera
中科院分区：
文献类型：
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作者：
R. Berger;R. Mera
密度泛函理论计算表明，L-谷氨酰-L-谷氨酸[H-Glu-Glu-H]_2-可作为Be4O(RCO_2)_6型碱性铍羧酸盐的有效络合配体。计算了Be4O(AcO_2)_6中两个[AcO]-阴离子被一个[H-Glu-Glu-OH]_2-阴离子取代的能量平衡为-10.6kcal~(-1)；对于第二次和第三次取代，计算的能量释放量分别为-9.3和-11.3千卡·摩尔-1。随着[H-Glu-Glu-OH]2-配体数量的增加，配合物的配位几何构型呈现出偏离局部八面体对称性的趋势。讨论了这些发现对慢性铍病(CBD)尚不清楚的分子起源的影响，并提出了Be4O部分是参与CBD的铍物种。
Abstract Density functional theory calculations suggest that l-glutamyl-l-glutamate [H-Glu-Glu-H]2– can act as an efficient chelating ligand in basic beryllium carboxylates of type Be4O(RCO2)6. An exergonic energy balance of –10.6 kcal mol–1 for the substitution of two [AcO]– anions by one [H-Glu-Glu-OH]2– dianion in Be4O(AcO2)6 has been calculated; for a second and third substitutions, the computed energy release amounts to –9.3, and –11.3 kcal mol–1. The coordination geometry of the complexes shows a trend toward less deviation from local octahedral symmetry with increasing number of [H-Glu-Glu-OH]2– ligands. The implications of these findings for the yet unknown molecular origins of chronic beryllium disease (CBD) are discussed, and a Be4O moiety is suggested as the beryllium species engaged in CBD.