3D-WHIM pattern recognition study for bisamidines. A structure-property relationship study

Detalhes bibliográficos
Autor(a) principal: Menezes,Fabiano A. S.
Data de Publicação: 2000
Outros Autores: Montanari,Carlos A., Bruns,Roy E.
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=S0103-50532000000400012
Resumo: A proposed model for the interaction of bisamidine analogues with the B-DNA receptor is established by structure-property relationship studies derived from 3D-WHIM descriptor calculations. Three classes, each with relevant information about structural relationships, were determined by PCA and SIMCA analyses for molecular conformations described by 3D-WHIM descriptors for a set of 29 bisamidines with antileishmaniasis and anti-PCP activities. Shape, distribution and dimension properties mostly govern the interaction of bisamidines with B-DNA through the minor groove AT rich regions.
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spelling 3D-WHIM pattern recognition study for bisamidines. A structure-property relationship study3D-QSARprincipal component analysispattern recognitionA proposed model for the interaction of bisamidine analogues with the B-DNA receptor is established by structure-property relationship studies derived from 3D-WHIM descriptor calculations. Three classes, each with relevant information about structural relationships, were determined by PCA and SIMCA analyses for molecular conformations described by 3D-WHIM descriptors for a set of 29 bisamidines with antileishmaniasis and anti-PCP activities. Shape, distribution and dimension properties mostly govern the interaction of bisamidines with B-DNA through the minor groove AT rich regions.Sociedade Brasileira de Química2000-08-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532000000400012Journal of the Brazilian Chemical Society v.11 n.4 2000reponame:Journal of the Brazilian Chemical Society (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0103-50532000000400012info:eu-repo/semantics/openAccessMenezes,Fabiano A. S.Montanari,Carlos A.Bruns,Roy E.eng2000-11-17T00:00:00Zoai:scielo:S0103-50532000000400012Revistahttp://jbcs.sbq.org.brONGhttps://old.scielo.br/oai/scielo-oai.php||office@jbcs.sbq.org.br1678-47900103-5053opendoar:2000-11-17T00:00Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv 3D-WHIM pattern recognition study for bisamidines. A structure-property relationship study
title 3D-WHIM pattern recognition study for bisamidines. A structure-property relationship study
spellingShingle 3D-WHIM pattern recognition study for bisamidines. A structure-property relationship study
Menezes,Fabiano A. S.
3D-QSAR
principal component analysis
pattern recognition
title_short 3D-WHIM pattern recognition study for bisamidines. A structure-property relationship study
title_full 3D-WHIM pattern recognition study for bisamidines. A structure-property relationship study
title_fullStr 3D-WHIM pattern recognition study for bisamidines. A structure-property relationship study
title_full_unstemmed 3D-WHIM pattern recognition study for bisamidines. A structure-property relationship study
title_sort 3D-WHIM pattern recognition study for bisamidines. A structure-property relationship study
author Menezes,Fabiano A. S.
author_facet Menezes,Fabiano A. S.
Montanari,Carlos A.
Bruns,Roy E.
author_role author
author2 Montanari,Carlos A.
Bruns,Roy E.
author2_role author
author
dc.contributor.author.fl_str_mv Menezes,Fabiano A. S.
Montanari,Carlos A.
Bruns,Roy E.
dc.subject.por.fl_str_mv 3D-QSAR
principal component analysis
pattern recognition
topic 3D-QSAR
principal component analysis
pattern recognition
description A proposed model for the interaction of bisamidine analogues with the B-DNA receptor is established by structure-property relationship studies derived from 3D-WHIM descriptor calculations. Three classes, each with relevant information about structural relationships, were determined by PCA and SIMCA analyses for molecular conformations described by 3D-WHIM descriptors for a set of 29 bisamidines with antileishmaniasis and anti-PCP activities. Shape, distribution and dimension properties mostly govern the interaction of bisamidines with B-DNA through the minor groove AT rich regions.
publishDate 2000
dc.date.none.fl_str_mv 2000-08-01
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=S0103-50532000000400012
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532000000400012
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/S0103-50532000000400012
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.11 n.4 2000
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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