Molecular Simulation of Nicotine-Related Alkaloids Interaction with Human DNA

Abstract

In this work molecular dynamics theory was applied to simulate the interaction of nicotine-related alkaloids with a human segment of deoxyribonucleic acid (DNA). The left molecular docking technique, we observe which of the studied molecules have higher toxicological potential and DNA bases which are more sensitive to the presence of these molecules. The molecules interacting with DNA were nicotine, nornicotine, anabasine, nicotinic acid, nicotinamide and trigonelline. The interaction of DNA with water was simulated and the results were used as a reference to analyze the toxic potential of alkaloids. Variations on kinetic, potential and total energy were calculated during simulation. The results show nicotine and nornicotine docks to DNA, causing deformation which can lead to mutations on DNA structure. We found that compared to other bases, which form the DNA base adenine is more stable in the presence of the molecules studied.