Coordination compounds as antioxidants: activity evaluation by combining first-principle calculations and solid-state NMR

Richaud Arlette (1, 2, 3) , Florian Pierre (3) , Méndez Francisco (2)

1 Le Studium Loire Valley Institute for Advanced Studies, 45000 Orléans, France
2 Universidad Autonoma Metropolitana - Iztapalapa
3 CEMHTI - Conditions Extrêmes et Matériaux : Haute Température et Irradiation

Inspired by the active site of the copper-zinc superoxide dismutase enzyme, we studied the reactivity of imidazolic ligands to improve the design and synthesis of coordination compounds, active against the superoxide radical (responsible of DNA, cellular and tissues damage, leading to illness like cancer, atherosclerosis, heart failures, etc.). By the joint use of first-principle calculations and solid state NMR spectroscopy, we identified the relationship between the structural characteristics and the reactivity of the synthesized compounds, that lead and modulates their antioxidant activity.

Mots clés: Solid State Nuclear Magnetic Resonance; Structure-Reactivity Relationship; Antioxidant Activity; Copper - Zinc Superoxide Dismutase

Domaines: Ingénierie de l'environnement

Richaud Arlette, Florian Pierre, Méndez Francisco. Coordination compounds as antioxidants: activity evaluation by combining first-principle calculations and solid-state NMR. Le Studium Multidisciplinary Journal, 2020, ⟨10.34846/le-studium.196.01.fr.05-2020⟩. ⟨hal-03545133⟩