Classical and hologram QSAR studies on a series of inhibitors of trypanosomatid glyceraldehyde-3-phosphate dehydrogenase

Detalhes bibliográficos
Autor(a) principal: Guido, Rafael V. C.
Data de Publicação: 2008
Outros Autores: Castilho, Marcelo Santos, Mota, Sabrina G. R., Oliva, Glaucius, Andricopulo, Adriano D.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFBA
Texto Completo: http://repositorio.ufba.br/ri/handle/ri/14411
Resumo: Texto completo: acesso restrito. p. 768-781
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spelling Guido, Rafael V. C.Castilho, Marcelo SantosMota, Sabrina G. R.Oliva, GlauciusAndricopulo, Adriano D.Guido, Rafael V. C.Castilho, Marcelo SantosMota, Sabrina G. R.Oliva, GlauciusAndricopulo, Adriano D.2014-01-21T20:58:20Z20081611-020Xhttp://repositorio.ufba.br/ri/handle/ri/14411v. 27, n. 6Texto completo: acesso restrito. p. 768-781Leishmaniasis 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, ).Submitted by Suelen Reis (suziy.ellen@gmail.com) on 2013-12-05T15:11:05Z No. of bitstreams: 1 10.1002qsar.200710139.pdf: 343846 bytes, checksum: d0ad2b669216428580985a3321346ce3 (MD5)Approved for entry into archive by Alda Lima da Silva (sivalda@ufba.br) on 2014-01-21T20:58:20Z (GMT) No. of bitstreams: 1 10.1002qsar.200710139.pdf: 343846 bytes, checksum: d0ad2b669216428580985a3321346ce3 (MD5)Made available in DSpace on 2014-01-21T20:58:20Z (GMT). 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dc.title.pt_BR.fl_str_mv Classical and hologram QSAR studies on a series of inhibitors of trypanosomatid glyceraldehyde-3-phosphate dehydrogenase
dc.title.alternative.pt_BR.fl_str_mv QSAR and Combinatorial Science
title Classical and hologram QSAR studies on a series of inhibitors of trypanosomatid glyceraldehyde-3-phosphate dehydrogenase
spellingShingle Classical and hologram QSAR studies on a series of inhibitors of trypanosomatid glyceraldehyde-3-phosphate dehydrogenase
Guido, Rafael V. C.
Enzyme inhibitors
GAPDH
QSAR
Tropical diseases
Trypanosomatids
title_short Classical and hologram QSAR studies on a series of inhibitors of trypanosomatid glyceraldehyde-3-phosphate dehydrogenase
title_full Classical and hologram QSAR studies on a series of inhibitors of trypanosomatid glyceraldehyde-3-phosphate dehydrogenase
title_fullStr Classical and hologram QSAR studies on a series of inhibitors of trypanosomatid glyceraldehyde-3-phosphate dehydrogenase
title_full_unstemmed Classical and hologram QSAR studies on a series of inhibitors of trypanosomatid glyceraldehyde-3-phosphate dehydrogenase
title_sort Classical and hologram QSAR studies on a series of inhibitors of trypanosomatid glyceraldehyde-3-phosphate dehydrogenase
author Guido, Rafael V. C.
author_facet Guido, Rafael V. C.
Castilho, Marcelo Santos
Mota, Sabrina G. R.
Oliva, Glaucius
Andricopulo, Adriano D.
author_role author
author2 Castilho, Marcelo Santos
Mota, Sabrina G. R.
Oliva, Glaucius
Andricopulo, Adriano D.
author2_role author
author
author
author
dc.contributor.author.fl_str_mv Guido, Rafael V. C.
Castilho, Marcelo Santos
Mota, Sabrina G. R.
Oliva, Glaucius
Andricopulo, Adriano D.
Guido, Rafael V. C.
Castilho, Marcelo Santos
Mota, Sabrina G. R.
Oliva, Glaucius
Andricopulo, Adriano D.
dc.subject.por.fl_str_mv Enzyme inhibitors
GAPDH
QSAR
Tropical diseases
Trypanosomatids
topic Enzyme inhibitors
GAPDH
QSAR
Tropical diseases
Trypanosomatids
description Texto completo: acesso restrito. p. 768-781
publishDate 2008
dc.date.issued.fl_str_mv 2008
dc.date.accessioned.fl_str_mv 2014-01-21T20:58:20Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://repositorio.ufba.br/ri/handle/ri/14411
dc.identifier.issn.none.fl_str_mv 1611-020X
dc.identifier.number.pt_BR.fl_str_mv v. 27, n. 6
identifier_str_mv 1611-020X
v. 27, n. 6
url http://repositorio.ufba.br/ri/handle/ri/14411
dc.language.iso.fl_str_mv eng
language eng
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.source.pt_BR.fl_str_mv http://dx.doi.org/10.1002/qsar.200710139
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