Caracterização da nano biomolécula usadas no tratamento da doença de Huntington usado métodos ab-initio.

Abstract

In this work, were employed computational methods to study molecule used as a base in the manufacture of pharmaceuticals, used in the symptomatic treatment of Huntington’s disease (HD). The DH is a progressive neurodegenerative disease autosomal Hereditary, caused by a mutation in the IT15 gene, locatedon chromosome 4 (16.3 4p). Presents itselt as a triad of symptoms: motor dysfunction, cognitive déficits and psychiatic disorders. The Tetrabenazine (ܥଵ9�ଶ଻ܱܰଷ) is the drug most widely used to treat the symptoms, in particular korea and was also the center of this study. Annealing molecular simulations were made to find the best molecular geometry and molecular conformations of lowest possible energy. After that, it was used the formalismo of density funciona theory (DFT) as ab initio method, considering two approaches to the exchange and correlation functional: the local density approximation (LDA), with functional PWC and generalized gradiente approximation (GGA), with the PBE and BLYP. Thus, it was possible to present the structural data of the molecule through the link legth, angle of the link dihedral angle of twist. The optical Properties are presente by means of optical absorption graph, obtained though the same approaches used previously. The electronic density oh state is analyzed considering the total density (DOS) and partial density (PDOS), which help enhance the descriptions of frontier molecular orbitals HOMO (highest occupied molecular orbital) and LUMO (lowest molecular orbital non-busy).