Glucosamina : caracterização das ligações de hidrogênio formadas na solvatação aquosa e das interações obtidas da complexação com os íons Cálcio e Cobalto II

Abstract

Glucosamine is a monosaccharide with important pharmacological properties, having anti-inflammatory, anticancer, among others. Besides being the monomeric form of chitosan biopolymer, which has several applications. Although there is a significant amount of experimental research on glucosamine showing its effects on combating osteoarthritis, microorganisms, cardiovascular improvements, necrologies, among others, molecular studies on their interactions/reactions are scarce, Thus, this work aimed to study, theoretically, the effects of aqueous solvation of glucosamine and its complexation with calcium and cobalt ions, using the Molecular Dynamics of Car-Parrinello, implemented in the CPMD program package (version 4.1). The interactions were characterized using the Theory of Atoms in Molecules and Analysis of the Natural Bonding Orbital. The results of the solvation showed formation of various intra and intermolecular hydrogen bonds. The transfer of a hydrogen from the water molecule to glucosamine nitrogen was investigated using. Metadynamics, showing low energy barrier, suggesting that the reaction can occur at room temperature. The results also showed that both metals form stable complexes with glucosamine in the absence and presence of water. It is therefore inferring that the best microscopic understanding of aqueous solvation should be considered when designing explanations about the biological activities of this monosaccharide and that the efficiency of calcium and cobalt ion sequestration by glucosamine is interesting for pharmacological and environmental applications.