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https://repositorio.ufba.br/handle/ri/15542
metadata.dc.type: | Artigo de Periódico |
Título : | Receptor-Dependent 4D-QSAR Analysis of Peptidemimetic Inhibitors of Trypanosoma cruzi Trypanothione Reductase with Receptor-Based Alignment |
Otros títulos : | Chemical Biology & Drug Design |
Autor : | Pita, Samuel Silva da Rocha Albuquerque, Magaly Girão Rodrigues, Carlos Rangel Castro, Helena Carla Hopfinger, Anton J. |
metadata.dc.creator: | Pita, Samuel Silva da Rocha Albuquerque, Magaly Girão Rodrigues, Carlos Rangel Castro, Helena Carla Hopfinger, Anton J. |
Resumen : | Receptor-dependent four-dimensional quantitative structure–activity relationship (RD-4D-QSAR) studies were applied on a series of 21 peptides reversible inhibitors of Trypanosoma cruzi trypanothione reductase (TR) (Amino Acids, 20, 2001, 145). The RD-4D-QSAR (J Chem Inform Comp Sci, 43, 2003, 1591) approach can evaluate multiple conformations from molecular dynamics simulation and several superposition structure alignments inside a box composed by unitary cubic cells. The descriptors are the occupancy frequency of the atoms types inside the grid cells. We could develop 3D-QSAR models that were highly predictive (q2 above 0.71). The 3D-QSAR models can be visualized as a spatial map of atom types that are important on the comprehension of the ligand–enzyme interaction mechanism, pointing main pharmacophoric groups and TR subsites described in the literature. We were able also to identify some TR subsites for further development in the drug discovery process against tropical diseases not yet studied. |
Palabras clave : | Chagas Disease Molecular modeling Receptor-dependent four-dimensional quantitative structure–activity relationship Three-dimensional quantitative structure–activity relationship Trypanothione reductase |
metadata.dc.rights: | Acesso Aberto |
URI : | http://repositorio.ufba.br/ri/handle/ri/15542 |
Fecha de publicación : | 2012 |
Aparece en las colecciones: | Artigo Publicado em Periódico (FAR) |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
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Samuel Silva da Rocha Pita.pdf | 509,19 kB | Adobe PDF | Visualizar/Abrir |
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