Estudo conformacional da metilfosfocolina como um protótipo para a parte hidrofílica de fosfolipídios

AUTOR(ES)
DATA DE PUBLICAÇÃO

2009

RESUMO

The search for better conditions to preserve biomaterials to transplantation has received attention in the last years, and the efficiency of trehalose has been proven in many experiments, due to its particular capability to stabilize living organisms, frequently under environmental stress. Several studies in theoretical chemistry has been performed, trying to elucidate such protection mechanism, when particularly related to dehydration. However, the theoretical descriptions used seem not to be suitable to these systems, where eletrostatic interactions are determining. Therefore, in this work, a phosphocholine molecule is studied, since it can be considered a very good prototype of the hydrophilic portion os the phospholipids membrane. The hydrophilic portion is the location where the interaction trehalose-membrane is supposed to happen. For systems like that, where a molecular charge separation is present, electronic correlation effects have to be considered. B3LYP/6-31G(d,p) calculations were performed in a conformational study where dihedral angles α1, α2, α3, α4 and α5 of phosphocholine were scanned in the gas-phase and aqueous solution. Conformational maps were obtained for the isolated and solvated system, and the most stable conformations found from these maps.

ASSUNTO(S)

cabeça fosfolipídica quimica membrana celular teoria do funcional da densidade density functional theory phospholipidic head cell membrane

ACESSO AO ARTIGO

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