Estudo teórico do mecanismo de reação da glucosamina e o íon cálcio usando dinâmica molecular de Born-Oppenheimer

Abstract

Glucosamine (GlcN) has been used in studies based on its anti- inflammatory and anticancer characteristics, together with the development of metal complexes for pharmacological and environmental use. The interaction of GlcN with calcium ion is considered to be very auspicious, due to the presence of both in the human body and the fact that both are correlated to inflammatory problems. But still, there is little theoretical research on their interactions at the molecular level. In this context, the present study used Bonr- Oppenheimer molecular dynamics coupled with density functional theory (DFT) to investigate the mechanism of interaction between GlcN and calcium (II) ions. Through the analysis of the results, the geometric parameters, andpotential energy barriers were identified, aiming to contribute to theunderstanding of the mechanisms of GlcN and calcium at the molecular level.