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Abstract

QUANTUM QUANTIC ANALYSIS OF COCAINE INTERACTIONS AND NITROGEN BASES USING THE QUANTUM MODEL SE-PM3

Rodrigo Aramburo-Dartiguez, Marisol Villegas-Ruiz and Manuel González-Pérez*

ABSTRACT

Deoxyribonucleic (DNA) acid and ribonucleic acid (ARN) form the basis of our genome. They determine the main essence of each. In this work, we calculate the chemical-quantum interactions of cocaine and contrast them with cross-band interactions with the nitrogenous bases of RNA and DNA. We use hyperchem simulator. The semi-empirical parametric method 3 (SE-PM3). Specifically, to the Polak Ribiere algorithm for the geometrization of the system. The HOMO, LUMO, Bandgap (BG) variables were calculated with the Orbitals algorithm. The calculations for pure substances were made first. Calculations were made in crossed bands of each nitrogenous base vs. cocaine. It was found that cocaine interacts more efficiently with tautomer 2 of uracil due to its lower ETC. In this interaction, cocaine works as an antioxidant and with a very high probability. Cocaine works as an oxidant of C and G, with a medium probability. The difference between the attack on all the bases is small; therefore, it is concluded that at any given moment, cocaine can attack any of the bases in an oxidative or reducing way.

Keywords: Quantum Chemistry, Cocaine, Nitrogenous Bases, DNA-RNA, SE-PM3.


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