Conformational analysis of phloroglucinols from hypericum Brasiliense by using x-ray diffraction and molecular modeling

Detalhes bibliográficos
Autor(a) principal: Leal,Kátia Z.
Data de Publicação: 2010
Outros Autores: Yoneda,Julliane D., Lindgren,Eric B., Pinheiro,Carlos B., Corrêa,Arthur L., França,Hildegardo S.
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=S0103-50532010000500010
Resumo: In this work we intend to verify the applicability of a computational methodology to predict structural features of organic compounds with biological activity. We selected three phloroglucinols and compared their calculated conformational data with their X-ray crystallographic structure. The results showed that conformations obtained by conformational analysis with the AM1 method followed by geometry optimization by using the DFT B3LYP/6-31 G(d,p) basis set are in very good agreement with X-ray data, indicating that the methodology employed here seems to be a very useful tool in order to predict the conformational preference for this class of compounds.
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spelling Conformational analysis of phloroglucinols from hypericum Brasiliense by using x-ray diffraction and molecular modelingconformational analysisX-raymolecular modelingphloroglucinolsIn this work we intend to verify the applicability of a computational methodology to predict structural features of organic compounds with biological activity. We selected three phloroglucinols and compared their calculated conformational data with their X-ray crystallographic structure. The results showed that conformations obtained by conformational analysis with the AM1 method followed by geometry optimization by using the DFT B3LYP/6-31 G(d,p) basis set are in very good agreement with X-ray data, indicating that the methodology employed here seems to be a very useful tool in order to predict the conformational preference for this class of compounds.Sociedade Brasileira de Química2010-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532010000500010Journal of the Brazilian Chemical Society v.21 n.5 2010reponame:Journal of the Brazilian Chemical Society (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0103-50532010000500010info:eu-repo/semantics/openAccessLeal,Kátia Z.Yoneda,Julliane D.Lindgren,Eric B.Pinheiro,Carlos B.Corrêa,Arthur L.França,Hildegardo S.eng2010-07-13T00:00:00Zoai:scielo:S0103-50532010000500010Revistahttp://jbcs.sbq.org.brONGhttps://old.scielo.br/oai/scielo-oai.php||office@jbcs.sbq.org.br1678-47900103-5053opendoar:2010-07-13T00:00Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv Conformational analysis of phloroglucinols from hypericum Brasiliense by using x-ray diffraction and molecular modeling
title Conformational analysis of phloroglucinols from hypericum Brasiliense by using x-ray diffraction and molecular modeling
spellingShingle Conformational analysis of phloroglucinols from hypericum Brasiliense by using x-ray diffraction and molecular modeling
Leal,Kátia Z.
conformational analysis
X-ray
molecular modeling
phloroglucinols
title_short Conformational analysis of phloroglucinols from hypericum Brasiliense by using x-ray diffraction and molecular modeling
title_full Conformational analysis of phloroglucinols from hypericum Brasiliense by using x-ray diffraction and molecular modeling
title_fullStr Conformational analysis of phloroglucinols from hypericum Brasiliense by using x-ray diffraction and molecular modeling
title_full_unstemmed Conformational analysis of phloroglucinols from hypericum Brasiliense by using x-ray diffraction and molecular modeling
title_sort Conformational analysis of phloroglucinols from hypericum Brasiliense by using x-ray diffraction and molecular modeling
author Leal,Kátia Z.
author_facet Leal,Kátia Z.
Yoneda,Julliane D.
Lindgren,Eric B.
Pinheiro,Carlos B.
Corrêa,Arthur L.
França,Hildegardo S.
author_role author
author2 Yoneda,Julliane D.
Lindgren,Eric B.
Pinheiro,Carlos B.
Corrêa,Arthur L.
França,Hildegardo S.
author2_role author
author
author
author
author
dc.contributor.author.fl_str_mv Leal,Kátia Z.
Yoneda,Julliane D.
Lindgren,Eric B.
Pinheiro,Carlos B.
Corrêa,Arthur L.
França,Hildegardo S.
dc.subject.por.fl_str_mv conformational analysis
X-ray
molecular modeling
phloroglucinols
topic conformational analysis
X-ray
molecular modeling
phloroglucinols
description In this work we intend to verify the applicability of a computational methodology to predict structural features of organic compounds with biological activity. We selected three phloroglucinols and compared their calculated conformational data with their X-ray crystallographic structure. The results showed that conformations obtained by conformational analysis with the AM1 method followed by geometry optimization by using the DFT B3LYP/6-31 G(d,p) basis set are in very good agreement with X-ray data, indicating that the methodology employed here seems to be a very useful tool in order to predict the conformational preference for this class of compounds.
publishDate 2010
dc.date.none.fl_str_mv 2010-01-01
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=S0103-50532010000500010
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532010000500010
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/S0103-50532010000500010
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.21 n.5 2010
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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