Estudio computacional de la interacción de los nucleótidos del ADN con la nitrosamina del tabaco

Abstract

This work aimed to study computationally the interaction of deoxyribonucleic acid (DNA) nucleotides with tobacco nitrosamine. For this reason, the chemical activity of nitrosamine NNA and NNK molecules on human DNA was characterized by simulating their interaction with DNA nucleotides, and in this way evaluate the results of simulations using the calculated energy values, geometric and electrical parameters of the systems analyzed, using computational chemistry methods that are most appropriate to study complex systems such as those being worked on. Computational simulations were performed for characterization that are useful for predicting the interaction of these molecular systems, and specialized software such as GaussView 6.0.16 and Gaussian 03 were used to model DNA fragments, specifically nucleotides and nitrosamine molecule. The analysis was carried out using the Hartree-Fock theory level with Basis Set 6-311G (d, p) and Basis set STO-3G both to estimate interaction and chemical properties. The results obtained from the calculations performed make it possible to establish that Citidin Monophosphate (CMP) interacts with nitrosamine NNA to form a high stability complex, similarly it was detected that all nucleotides form mostly O-H and N-H hydrogen bridges. It is concluded that all nucleotide interactions with nitrosamines correspond to hydrogen bridges that interfere with the formation of the DNA chain. It is recommended, in the case of working with complex molecules to use more complete Basis sets such as 6-311G, 6-311G* and other computational methods such as DFT which is suitable for modeling complex molecules that have orbitals (d, p) and generally produce more accurate energy results.