Aluminum speciation in biological environments. The deprotonation of free and aluminum bound citrate in aqueous solution

Physical Chemistry Chemical Physics : PCCP
J I MujikaXabier Lopez

Abstract

Citrate is the main low mass molecule chelator of aluminum in serum, and knowledge of the interaction mode of this organic molecule with this cation is necessary to understand aluminum speciation in biosystems. However, the 1:1 complexation of citric acid to Al(III) is a complex process due to the myriad of coordination sites and protonation states of this molecule. Moreover, due to the acidic character of the complex, its entire experimental characterization is elusive. The system is also challenging from a computational point of view, due to the difficulties in getting a balanced estimation of the large range of solvation free energies encountered for the different protonation states of a multiprotic acid in both situations, complexed and uncomplexed with a trivalent cation. Herein, the deprotonation process of the free citric acid in solution and that interacting with Al(III) have been investigated considering all possible coordination modes and protonation states of the citric acid. All the structures were optimized in solution combining the B3LYP density function method with the polarizable continuum IEFPCM model. In addition, different schemes have been employed to obtain reliable solvation energies. Taking into account t...Continue Reading

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Citations

Sep 9, 2015·Journal of Inorganic Biochemistry·Elena FormosoXabier Lopez
Apr 24, 2014·Computational and Structural Biotechnology Journal·Jon I MujikaXabier Lopez
Jan 15, 2015·Inorganic Chemistry·Daniel K UnruhTori Z Forbes
May 31, 2014·The Journal of Physical Chemistry. B·J I MujikaX Lopez
Oct 22, 2015·Physical Chemistry Chemical Physics : PCCP·Matteo LariBegoña Garcia
Nov 6, 2014·Dalton Transactions : an International Journal of Inorganic Chemistry·Madeline BasileTori Z Forbes
Aug 6, 2016·Organic & Biomolecular Chemistry·Ikuo NakanishiShunichi Fukuzumi
Aug 27, 2015·European Journal of Mass Spectrometry·Nagasathiya KrishnanVairamani Mariappanadar
Aug 19, 2014·Physical Chemistry Chemical Physics : PCCP·Noelia B LuqueXabier Lopez

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