Algerian Journal of Materials Chemistry
Volume 2, Numéro 2, Pages 49-61
2019-08-29
Stability, Dft Calculations And Antioxidant Activity Of Manganese(ii), Iron(iii), Copper(ii) And Zinc(ii) Complexes Formed With Repaglinide
Authors : Sadaoui-kacel Sihem . Zaater Sihem . Djebbar Safia .
Abstract
The protonation constants of the repaglinide ligand: 2-Ethoxy-4-[N-[1-(2piperidinophenyl)-3-methyl-1-1butyl] aminocarbonylmethyl] benzoic acid (L) and the stability constants of manganese(II), iron(III), copper(II) and zinc(II) complexes were evaluated by potentiometric method at 298 K in ethanol-water mixture by the Sirko program. The study has been completed by Density Functional Theory (DFT) calculations using the B3LYP method with LANL2DZ basis set in order to confirm the stability study. The stability order obtained is in agreement with the results of binding energies for the complexes. The presence of repaglinide stabilises its complexes in an octahedral geometry around the metallic center. Repaglinide complexation stabilises the degree (II) for manganese, copper and zinc and the degree (III) for iron. Repaglinide complex with iron has the lowest complexation energy. The antioxidant activities of the complexes were evaluated against ascorbic acid (AA) to assess their antioxidant potentials. The results were correlated with frontier orbital energies of the complexes. The repaglinide presents higher antioxidant activity when coordinated to manganese ion.
Keywords
Repaglinide, manganese complex, Density Functional Theory, stability constants and antioxidant activity.
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