The Correlation Between Electronic Structure and Antimalarial Activity of Tetrahydropyridines

Detalhes bibliográficos
Autor(a) principal: Naranjo-Montoya,Oscar A.
Data de Publicação: 2015
Outros Autores: Martins,Lucas M., Silva-Filho,Luiz C. da, Batagin-Neto,Augusto, Lavarda,Francisco C.
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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spelling 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
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