Descriptor-and fragment-based QSAR models for a series of Schistosoma mansoni purine nucleoside inhibitors
Autor(a) principal: | |
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Data de Publicação: | 2011 |
Outros Autores: | , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Journal of the Brazilian Chemical Society (Online) |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532011000900014 |
Resumo: | The enzyme purine nucleoside phosphorylase from Schistosoma mansoni (SmPNP) is an attractive molecular target for the treatment of major parasitic infectious diseases, with special emphasis on its role in the discovery of new drugs against schistosomiasis, a tropical disease that affects millions of people worldwide. In the present work, we have determined the inhibitory potency and developed descriptor- and fragment-based quantitative structure-activity relationships (QSAR) for a series of 9-deazaguanine analogs as inhibitors of SmPNP. Significant statistical parameters (descriptor-based model: r² = 0.79, q² = 0.62, r²pred = 0.52; and fragment-based model: r² = 0.95, q² = 0.81, r²pred = 0.80) were obtained, indicating the potential of the models for untested compounds. The fragment-based model was then used to predict the inhibitory potency of a test set of compounds, and the predicted values are in good agreement with the experimental results |
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Descriptor-and fragment-based QSAR models for a series of Schistosoma mansoni purine nucleoside inhibitorspurine nucleoside phosphorylaseschistosomiasisfragment-baseddescriptorsQSARThe enzyme purine nucleoside phosphorylase from Schistosoma mansoni (SmPNP) is an attractive molecular target for the treatment of major parasitic infectious diseases, with special emphasis on its role in the discovery of new drugs against schistosomiasis, a tropical disease that affects millions of people worldwide. In the present work, we have determined the inhibitory potency and developed descriptor- and fragment-based quantitative structure-activity relationships (QSAR) for a series of 9-deazaguanine analogs as inhibitors of SmPNP. Significant statistical parameters (descriptor-based model: r² = 0.79, q² = 0.62, r²pred = 0.52; and fragment-based model: r² = 0.95, q² = 0.81, r²pred = 0.80) were obtained, indicating the potential of the models for untested compounds. The fragment-based model was then used to predict the inhibitory potency of a test set of compounds, and the predicted values are in good agreement with the experimental resultsSociedade Brasileira de Química2011-09-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532011000900014Journal of the Brazilian Chemical Society v.22 n.9 2011reponame:Journal of the Brazilian Chemical Society (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0103-50532011000900014info:eu-repo/semantics/openAccessFreitas,Humberto FPostigo,Matheus PAndricopulo,Adriano DCastilho,Marcelo Seng2011-09-20T00:00:00Zoai:scielo:S0103-50532011000900014Revistahttp://jbcs.sbq.org.brONGhttps://old.scielo.br/oai/scielo-oai.php||office@jbcs.sbq.org.br1678-47900103-5053opendoar:2011-09-20T00:00Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)false |
dc.title.none.fl_str_mv |
Descriptor-and fragment-based QSAR models for a series of Schistosoma mansoni purine nucleoside inhibitors |
title |
Descriptor-and fragment-based QSAR models for a series of Schistosoma mansoni purine nucleoside inhibitors |
spellingShingle |
Descriptor-and fragment-based QSAR models for a series of Schistosoma mansoni purine nucleoside inhibitors Freitas,Humberto F purine nucleoside phosphorylase schistosomiasis fragment-based descriptors QSAR |
title_short |
Descriptor-and fragment-based QSAR models for a series of Schistosoma mansoni purine nucleoside inhibitors |
title_full |
Descriptor-and fragment-based QSAR models for a series of Schistosoma mansoni purine nucleoside inhibitors |
title_fullStr |
Descriptor-and fragment-based QSAR models for a series of Schistosoma mansoni purine nucleoside inhibitors |
title_full_unstemmed |
Descriptor-and fragment-based QSAR models for a series of Schistosoma mansoni purine nucleoside inhibitors |
title_sort |
Descriptor-and fragment-based QSAR models for a series of Schistosoma mansoni purine nucleoside inhibitors |
author |
Freitas,Humberto F |
author_facet |
Freitas,Humberto F Postigo,Matheus P Andricopulo,Adriano D Castilho,Marcelo S |
author_role |
author |
author2 |
Postigo,Matheus P Andricopulo,Adriano D Castilho,Marcelo S |
author2_role |
author author author |
dc.contributor.author.fl_str_mv |
Freitas,Humberto F Postigo,Matheus P Andricopulo,Adriano D Castilho,Marcelo S |
dc.subject.por.fl_str_mv |
purine nucleoside phosphorylase schistosomiasis fragment-based descriptors QSAR |
topic |
purine nucleoside phosphorylase schistosomiasis fragment-based descriptors QSAR |
description |
The enzyme purine nucleoside phosphorylase from Schistosoma mansoni (SmPNP) is an attractive molecular target for the treatment of major parasitic infectious diseases, with special emphasis on its role in the discovery of new drugs against schistosomiasis, a tropical disease that affects millions of people worldwide. In the present work, we have determined the inhibitory potency and developed descriptor- and fragment-based quantitative structure-activity relationships (QSAR) for a series of 9-deazaguanine analogs as inhibitors of SmPNP. Significant statistical parameters (descriptor-based model: r² = 0.79, q² = 0.62, r²pred = 0.52; and fragment-based model: r² = 0.95, q² = 0.81, r²pred = 0.80) were obtained, indicating the potential of the models for untested compounds. The fragment-based model was then used to predict the inhibitory potency of a test set of compounds, and the predicted values are in good agreement with the experimental results |
publishDate |
2011 |
dc.date.none.fl_str_mv |
2011-09-01 |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532011000900014 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532011000900014 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.1590/S0103-50532011000900014 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
text/html |
dc.publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
dc.source.none.fl_str_mv |
Journal of the Brazilian Chemical Society v.22 n.9 2011 reponame:Journal of the Brazilian Chemical Society (Online) instname:Sociedade Brasileira de Química (SBQ) instacron:SBQ |
instname_str |
Sociedade Brasileira de Química (SBQ) |
instacron_str |
SBQ |
institution |
SBQ |
reponame_str |
Journal of the Brazilian Chemical Society (Online) |
collection |
Journal of the Brazilian Chemical Society (Online) |
repository.name.fl_str_mv |
Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ) |
repository.mail.fl_str_mv |
||office@jbcs.sbq.org.br |
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1750318172658991104 |