Estudo Teórico da Interação entre o Íon Metálico Cd2+ com as Bases Isoladas de ADN

Débora Ilario da Silva Gomes; Lilian Weitzel Coelho Paes

doi:10.22481/exon.v13i1.20559

Authors

Débora Ilario da Silva Gomes Universidade Federal Fluminense
Lilian Weitzel Coelho Paes Universidade Federal Fluminense

DOI:

https://doi.org/10.22481/exon.v13i1.20559

Keywords:

Metal Ion Affinity, nucleobases, DNA, DFT

Abstract

Interactions between metallic cations and nucleic acids play an important role in many biological processes. The interaction energy of the Cd2+ cation with the adenine, guanine, cytosine, and thymine was analyzed using the TFD method with the hybrid functional B3LYP and 6–311++G (d, p) basis set for the light atoms and LANL2DZ for the metal ion, the solvation effect was incorporated using the continuous solvation model (CPCM). The complex geometries, metal ion affinities and reaction enthalpy of the complexes were determined. The calculated metal ion affinity (MIA) with all nucleobases presents the following order: C > G > A > T. The results showed that the bidentate coordination in the case of cytosine is the main factor that leads to greater stability and consequently to greater affinity for the ion Cd2+. The calculated MIA variation can be correlated to the charge variation in the cadmium ion, as well as the charge transfer in the complexes.

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