Simulação Computacional da Interação entre Quitosana e Triglicerídios de Reserva

Abstract

Obesity is one of major concerns in Brazil having expressive numbers. In 2013, studies estimated an economic impact of obesity close to R$100 billion, equivalent to 2.4 percent of GDP. In 2017, the percentage of the obese adult population from all Brazilian capitals and the Federal District was 18.9% and, in overweight, 54.0%. Chitosan, a chitin derivative, has been studied and extensively used as food supplement, considering its claim to ease weight loss and prevent or slow down obesity progression due to its biocompatibility, biodegradability and fat adsorption. This work used Molecular Dynamics methodology to create representative models to describe storage fat and elucidate the atomistic interaction processes between fats and chitosan. The models of tristearin and triolein were validated with density analysis, showing, in average, a relative error of 1.80 and 1.48%, respectively, when compared to experimental values. The analysis of radial distribution function and hydrogen bond distribution of all hydrogen donor and acceptor groups of those two molecules, showed correlated results, and suggested that the most expressive interaction occurs between the protonated amine group of chitosan and the carbonyl oxygen from triglycerides, with an interatomic average distance of 0.28 nm. These results are consistent to the macroscopic observations present in literature.