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Please use this identifier to cite or link to this item: http://repositorio.ufba.br/ri/handle/ri/14411

Title: Classical and hologram QSAR studies on a series of inhibitors of trypanosomatid glyceraldehyde-3-phosphate dehydrogenase
Other Titles: QSAR and Combinatorial Science
Authors: Guido, Rafael V. C.
Castilho, Marcelo Santos
Mota, Sabrina G. R.
Oliva, Glaucius
Andricopulo, Adriano D.
Keywords: Enzyme inhibitors;GAPDH;QSAR;Tropical diseases;Trypanosomatids
Issue Date: 2008
Abstract: Leishmaniasis and trypanosomiasis are major causes of morbidity and mortality in both tropical and subtropical regions of the world. The current available drugs are limited, ineffective, and require long treatment regimens. Due to the high dependence of trypanosomatids on glycolysis as a source of energy, some glycolytic enzymes have been identified as attractive targets for drug design. In the present work, classical Two-Dimensional Quantitative Structure–Activity Relationships (2D QSAR) and Hologram QSAR (HQSAR) studies were performed on a series of adenosine derivatives as inhibitors of Leishmania mexicana Glyceraldehyde-3-Phosphate Dehydrogenase (LmGAPDH). Significant correlation coefficients (classical QSAR, r2=0.83 and q2=0.81; HQSAR, r2=0.91 and q2=0.86) were obtained for the 56 training set compounds, indicating the potential of the models for untested compounds. The models were then externally validated using a test set of 14 structurally related compounds and the predicted values were in good agreement with the experimental results (classical QSAR, ; HQSAR, ).
Description: Texto completo: acesso restrito. p. 768-781
URI: http://repositorio.ufba.br/ri/handle/ri/14411
ISSN: 1611-020X
Appears in Collections:Artigos Publicados em Periódicos (FARMACIA)

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