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

Autores

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

DOI:

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

Palavras-chave:

Afinidade íon metálico, Bases Nitrogenadas, ADN, TFD

Resumo

As interações entre cátions metálicos e ácidos nucléicos desempenham um papel importante em muitos processos biológicos. A energia de interação do cátion Cd2+ com as bases nitrogenadas adenina, guanina, citosina e timina foram analisadas, usando o método TFD com o funcional híbrido B3LYP e conjuntos de base 6–311++G (d, p) para os átomos leves e LANL2DZ para o íon metálico, o efeito de solvatação foi incorporado utilizando o modelo de solvatação contínua (CPCM). As geometrias dos complexos, afinidades de íon metálico e entalpias de reação os complexos foram determinados. A afinidade do íon cádmio com todas as bases nitrogenadas apresentam a seguinte ordem: C > G > A > T. Os resultados mostraram que a coordenação bidentada no caso da citosina é o fator principal que leva a maior estabilidade e como consequência a maior afinidade pelo íon cádmio. A variação da AIM calculadas apresentou uma boa correlação com a energia de interação, variação carga no íon cádmio, e consequentemente a transferência de carga nos complexos, como também com diferença de energia HOMO-LUMO.

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