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Master's Dissertation
DOI
10.11606/D.76.1994.tde-18112013-143204
Document
Author
Full name
Ezequiel Horácio Panepucci
Institute/School/College
Knowledge Area
Date of Defense
Published
São Carlos, 1994
Supervisor
Committee
Oliva, Glaucius (President)
Ito, Amando Siuiti
Sanches, Rosemary
Title in Portuguese
Modelagem molecular da enzima gliceraldeído-3-fosfato desidrogenase de T. cruzi e análise de potenciais inibidores específicos
Keywords in Portuguese
Enzima
inibidores
Modelagem molecular
Tripanosoma cruzi
Abstract in Portuguese
Foi construído o modelo tridimensional da enzima gliceraldeído-3- fosfato desidrogenase de Trypanosoma cruzi, o causador da doença de Chagas, usando técnicas computacionais de modelagem por homologia. O modelo foi comparado a enzima muscular homóloga de humanos quanto as diferenças no sitio de ligação do cofator NAD+. Sobre o modelo da enzima de T.cruzi foram construidas moléculas anaJogas ao grupo adenosina do cofator NAD+ como tentativa de se obter um inibidor seletivo a enzima do parasita e não efetivo quanto à enzima de humanos. Alguns dos compostos haviam sido ensaiados quanto à afinidade pela enzima análoga de Trypanosoma brucei. Foi escrito um programa de visualização gráfica de modelos moleculares que permite a análise dos parâmetros esteroquímicos com rapidez e simplicidade
Title in English
Molecular modeling of the enzyme glyceraldehyde-3-phosphate dehydrogenase from T.cruzi and analysis of potential specific inhibitors
Keywords in English
Enzyme
inibidores
Molecular modeling
Trypanosoma cruzi
Abstract in English
The three-dimensional model of the glycossomal enzyme gliceraldehyde-3-phosphate dehydrogenase from Trypanosoma cruzi, the causative agent of Chagas disease, was built using homology modeling computational techniques. The model was compared against the human muscle homologous enzyme with regard to the differences in the NAD+ binding site. Adenosine analogs were designed based on the model of the T.cruzi enzyme as an attempt to build selective inhibitors of the parasite enzyme with no activity against the human enzyme. Some of the compounds were previously tested for their affinity for the homologous enzyme from Trypanosoma brucei. A graphical program was written that allows the representation and analysis of stereo chemical parameters of molecular models with ease and speed
 
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Publishing Date
2013-11-20
 
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