The Correlation Between Electronic Structure and Antimalarial Activity of Tetrahydropyridines
Autor(a) principal: | |
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Data de Publicação: | 2015 |
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=S0103-50532015000200255 |
Resumo: | In this study, correlations between electronic structure and the antimalarial activities reported for a group of 21 tetrahydropyridines were evaluated by multivariate methods. Simple and multiple linear regressions, principal component analyses, and linear discriminant analyses were employed to evaluate possible correlations between quantum-mechanical descriptors and pharmacological activity. The results obtained provide useful information on the position of active sites of tetrahydropyridines and identify some specific features associated with active derivatives. Based on these findings, simple substitution rules are proposed for designing more efficient tetrahydropyridine derivatives. |
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The Correlation Between Electronic Structure and Antimalarial Activity of Tetrahydropyridinesantimalarialstetrahydropyridineselectronic structuremolecular modelingquantitative structure–activity relationshipIn this study, correlations between electronic structure and the antimalarial activities reported for a group of 21 tetrahydropyridines were evaluated by multivariate methods. Simple and multiple linear regressions, principal component analyses, and linear discriminant analyses were employed to evaluate possible correlations between quantum-mechanical descriptors and pharmacological activity. The results obtained provide useful information on the position of active sites of tetrahydropyridines and identify some specific features associated with active derivatives. Based on these findings, simple substitution rules are proposed for designing more efficient tetrahydropyridine derivatives.Sociedade Brasileira de Química2015-02-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532015000200255Journal of the Brazilian Chemical Society v.26 n.2 2015reponame:Journal of the Brazilian Chemical Society (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.5935/0103-5053.20140263info:eu-repo/semantics/openAccessNaranjo-Montoya,Oscar A.Martins,Lucas M.Silva-Filho,Luiz C. daBatagin-Neto,AugustoLavarda,Francisco C.eng2015-10-26T00:00:00Zoai:scielo:S0103-50532015000200255Revistahttp://jbcs.sbq.org.brONGhttps://old.scielo.br/oai/scielo-oai.php||office@jbcs.sbq.org.br1678-47900103-5053opendoar:2015-10-26T00:00Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)false |
dc.title.none.fl_str_mv |
The Correlation Between Electronic Structure and Antimalarial Activity of Tetrahydropyridines |
title |
The Correlation Between Electronic Structure and Antimalarial Activity of Tetrahydropyridines |
spellingShingle |
The Correlation Between Electronic Structure and Antimalarial Activity of Tetrahydropyridines Naranjo-Montoya,Oscar A. antimalarials tetrahydropyridines electronic structure molecular modeling quantitative structure–activity relationship |
title_short |
The Correlation Between Electronic Structure and Antimalarial Activity of Tetrahydropyridines |
title_full |
The Correlation Between Electronic Structure and Antimalarial Activity of Tetrahydropyridines |
title_fullStr |
The Correlation Between Electronic Structure and Antimalarial Activity of Tetrahydropyridines |
title_full_unstemmed |
The Correlation Between Electronic Structure and Antimalarial Activity of Tetrahydropyridines |
title_sort |
The Correlation Between Electronic Structure and Antimalarial Activity of Tetrahydropyridines |
author |
Naranjo-Montoya,Oscar A. |
author_facet |
Naranjo-Montoya,Oscar A. Martins,Lucas M. Silva-Filho,Luiz C. da Batagin-Neto,Augusto Lavarda,Francisco C. |
author_role |
author |
author2 |
Martins,Lucas M. Silva-Filho,Luiz C. da Batagin-Neto,Augusto Lavarda,Francisco C. |
author2_role |
author author author author |
dc.contributor.author.fl_str_mv |
Naranjo-Montoya,Oscar A. Martins,Lucas M. Silva-Filho,Luiz C. da Batagin-Neto,Augusto Lavarda,Francisco C. |
dc.subject.por.fl_str_mv |
antimalarials tetrahydropyridines electronic structure molecular modeling quantitative structure–activity relationship |
topic |
antimalarials tetrahydropyridines electronic structure molecular modeling quantitative structure–activity relationship |
description |
In this study, correlations between electronic structure and the antimalarial activities reported for a group of 21 tetrahydropyridines were evaluated by multivariate methods. Simple and multiple linear regressions, principal component analyses, and linear discriminant analyses were employed to evaluate possible correlations between quantum-mechanical descriptors and pharmacological activity. The results obtained provide useful information on the position of active sites of tetrahydropyridines and identify some specific features associated with active derivatives. Based on these findings, simple substitution rules are proposed for designing more efficient tetrahydropyridine derivatives. |
publishDate |
2015 |
dc.date.none.fl_str_mv |
2015-02-01 |
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=S0103-50532015000200255 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532015000200255 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.5935/0103-5053.20140263 |
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.26 n.2 2015 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 |
_version_ |
1750318176948715520 |