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Investigation on the micro-mechanisms of Al3+ interfering the reactivities of aspartic acid and its biological processes with Mg2+

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Abstract

Density functional theory (DFT) has been applied to study the micro-mechanisms of Al3+ interfering the reactivities of aspartic acid (H2asp) and its biological processes with Mg2+. All the 46 stable conformers of Hasp- and 3 of asp2− have been determined at the B3LYP/6-311++G** level, showing that the 7 most stable conformers of Hasp− all present a very strong and linear O–H···O H-bond between carboxyl and carboxylic acid groups with the bond energy high up to 162 kJ mol−1. The reaction thermodynamics and micro-mechanism between Al3+ and Hasp− (or asp2−) in aqueous phase have been investigated by the combined application of supramolecular model and polarizable continuum IEFPCM solvent model, firstly revealing Al3+ interfering in the biological processes of aspartic acid. The substitution thermodynamics and mechanisms of Mg2+ by Al3+ in the biological processes between the species of aspartic acid and Mg2+ in aqueous phase were probed, revealing the facile displacement of Mg2+ by Al3+. These results may provide a reasonable mechanism of Al3+ biological toxicity at the microscopic level.

The coordinations of Al3+ and the species of aspartic acid (H2asp), and the substitution thermodynamics of Mg2+ by Al3+ in the biological processes between the species of aspartic acid and Mg2+ in aqueous phase were probed by density functional theory, providing a reasonable mechanism of Al3+ biological toxicity at the micro-scopic level.

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Authors and Affiliations

  1. College of Chemistry, Chemical Engineering and Materials Science, Soochow University, Suzhou, 215123, People’s Republic of China

    Jian Fen Fan, Liang Jun He, Jian Liu & Min Tang

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  1. Jian Fen Fan
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  2. Liang Jun He
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  3. Jian Liu
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  4. Min Tang
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Correspondence to Jian Fen Fan.

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Fan, J.F., He, L.J., Liu, J. et al. Investigation on the micro-mechanisms of Al3+ interfering the reactivities of aspartic acid and its biological processes with Mg2+ . J Mol Model 16, 1639–1650 (2010). https://doi.org/10.1007/s00894-010-0676-x

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