Simulações da agregação da amilina e causas da diabetes tipo II

Abstract

The Amylin or IAPP (Islet amyloid polypeptide) is potentially responsible for the development of aggregated forms that operate in the development of the diabetes. With a microcanonical approach we aimed to investigate the causes of type II diabetes mellitus through Monte Carlo simulations, a technique derived from Statistical Physics. The simulations were structured taking as a database the hydrophobicity scale of 'Roseman' of each constituent aminoacid of the peptide chain. The analysis focused on the thermodynamic entropy (S) and evaluati ons of possible configurations favorable to aggregation of the mutant strains rIAPP (common rat), cIAPP ( 'domestic' cat) and hIAPP (man). We still used the well-known multicanonical algorithm (MUCA) implemented in Fortran 90 and run on Linux. For visualization purposes RasMol was employed for comparison of structures to PDB, so allowing verification of aggregated states that induce the disease. For analysing the numerical data QtiPlot and xmGrace were used.