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Issue 109, 2016, Issue in Progress
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Theoretical study of copper complexes with lipoic and dihydrolipoic acids

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Abstract

The antioxidant capacity of the deprotonated forms of lipoic and dihydrolipoic acids through their formation of complexes with copper has been theoretically studied. The relative stability of the various Cu(II) complexes considered has been studied at the M06-2X/6-31++G(d, p) level of theory combined with the SMD continuum solvation model in water under physiological pH conditions. The most stable complexes of Cu(II) are those formed with deprotonated dihydrolipoate when coordination involves the carboxylate group and one of the deprotonated thiol groups (in particular the primary one). The most thermodynamically stable Cu(II) complex was found to have antioxidant capacity, since its presence can slow down by two orders the first step of the Haber–Weiss cycle (from 1.29 × 108 M−1 s−1 to 1.33 × 106 M−1 s−1) and reduce the potential damage caused by ˙OH radical formation.

Graphical abstract: Theoretical study of copper complexes with lipoic and dihydrolipoic acids

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Publication details

The article was received on 22 Sep 2016, accepted on 01 Nov 2016 and first published on 02 Nov 2016


Article type: Paper
DOI: 10.1039/C6RA23553K
RSC Adv., 2016,6, 107924-107932

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    Theoretical study of copper complexes with lipoic and dihydrolipoic acids

    R. Castañeda-Arriaga, J. R. Alvarez-Idaboy and N. Mora-Diez, RSC Adv., 2016, 6, 107924
    DOI: 10.1039/C6RA23553K

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