Theoretical Study of the Iron Complexes with Aminoguanidine: Investigating Secondary Antioxidant Activity.

ABSTRACT: A thorough analysis of the thermodynamic stability of various complexes of aminoguanidine (AG) with Fe(III) at a physiological pH is presented. Moreover, the secondary antioxidant activity of AG is studied with respect to its kinetic role in the Fe(III) reduction to Fe(II) when reacting with the superoxide radical anion or ascorbate. Calculations are performed at the M05(SMD)/6-311+G(d,p) level of theory. Solvent effects (water) are taken into account in both geometry optimizations and frequency calculations employing the SMD solvation method. Even though the results of this study show that AG can form an extensive number of stable complexes with Fe(III), none of these can reduce the rate constant of the initial step of the Haber-Weiss cycle when the reducing agent is O2•-. However, when t

SUBMITTER: Garcia-Diez G 

PROVIDER: S-EPMC7463863 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature