Abstract

MOLECULAR INTERACTIONS OF NICOTINE AND THE NITROGENOUS BASES OF DNA AND RNA CALCULATED BY IMPROVED QUANTUM METHODS

M. González-Pérez*, M. Briteño-Vázquez, F. A. García-Barrera, A. K. Ham-Tirado, J.M. López-Oglesby, M.R. Salazar-Amador and P.F. Pacheco-García.

Abstract

Nicotine (Nic) has caused much damage to humans. Exposure to Nic during the development stage of the fetus can lead to several disorders. The objective of this work was to calculate all possible interactions of Nic vs. Nitrogen Bases (NB) for DNA and RNA using Semi-Empirical Parameterized Method 3 (SE-PM3). These calculations were performed using the molecular simulator Hyper Chem (HC). The improved calculations were based on the novel Electron Transfer Coefficient (ETC) theory posited by the authors in previous work. This theory is the calculus of the ratio of dividing Band Gap (BG) / Electrostatic Potential (EP). This ratio indicates the number of multiples of its EP that the electron needs to jump its BG. As the result, we calculated 36 Interactions Cross Band (ICB) of NB and 13 ICB of Nic vs. NB. We conclude that N can be confused with the A in the genesis of RNA because the similar value of ETC (24.092 and 24.240) for the pairs pair A:U and N:U. It is noted that the N gives an electron cloud in the same way that A does.

Keywords: Nicotine, Nitrogenous bases, DNA and RNA, Quantum methods, SE-PM3