ESTUDOS COMPUTACIONAIS DA INTERAÇÃO DE PORFIRINAS E SEUS COMPLEXOS DE FERRO COM ALBUMINA SÉRICA HUMANA / COMPUTATIONAL STUDIES OF THE INTERACTION OF PORPHYRINS AND THEIR IRON COMPLEXES WITH HUMAN SERUM ALBUMIN

AUTOR(ES)
DATA DE PUBLICAÇÃO

2008

RESUMO

The uprising of HIV and other viruses in the beginning of the 80s, as well as the expansion of other diseases like hepatitis C has stimulated research in order to develop blood substitutes. Research based on modified Human Serum Albumin associated with heme has shown a promissory line in this direction. In the present work we make a computational study about the heme and its precursor, the Protoporphyrin IX complexed with HSA, in order to know the contribution of the main amino acids to the stability of the binding, the character of the binding site, secondary binding sites formation, and the influence of the porphyrins in the global protein structure. To find this objective we use quantum calculations based on Functional Density Theory, Molecular Docking and Molecular Dynamics. Finally, a correlation study between different regions of HSA and the pattern modifications caused by the porphyrins were performed, using the generalized correlation coefficients based on the Kraskov formulation. We also discuss the contribution that our calculations could give to the reengineering of HSA, to provide them with hemeprotein characteristics.

ASSUNTO(S)

biofisica protoporfirina ix protoporphyrin ix heme solvation hidrofobicidade dinamica molecular molecular dynamics biophysics solvatacao heme hydrophobicity

ACESSO AO ARTIGO

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