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

[Image: see text] A systematic study of the thermodynamic stability of various Cu(II) complexes with aminoguanidine (AG) is performed, together with the study of its secondary antioxidant activity. Calculations have been carried out at the M05(SMD)/6-311+G(d,p) level of theory using water as the solvent. The results obtained indicate that AG is capable of forming a wide array of stable coordination compounds with Cu(II) under physiological pH conditions, and it possesses some degree of secondary antioxidant activity when coordinating to copper. The most thermodynamically stable complex can slow down 2.8 times the first step of the Haber–Weiss cycle (from 7.71 × 10(9) to 2.80 × 10(9) M(–1) s(–1)) and slightly reduce the potential damage that the formation of (•)OH radicals can cause. The results of this research add to previous knowledge on this molecule, which could be used as a potential glycation inhibitor.