Molecular Recognition of B-DNA Minor-Groove Binders: The Rigid Analogue Approach to Synthesise Antileishmaniasis Compounds: A Molecular Modeling Study
Autor(a) principal: | |
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Data de Publicação: | 1998 |
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=S0103-50531998000200010 |
Resumo: | Aromatic bisamidines are active against Leishmania sp. and Pneumocystis carinii. The mode of action is not known, but it has been suggested that they bind to B-DNA minor grooves. Within the drug design based upon the receptor structure, we show the binding energies for some pentamidine analogues with B-DNA and results establish a common base for the synthesis of their rigid counterparts. This is done through the identification of pharmacophore conformation that is isohelical to B-DNA. Results also show the closer pharmacophoric conformation the better binding energies. |
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Journal of the Brazilian Chemical Society (Online) |
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Molecular Recognition of B-DNA Minor-Groove Binders: The Rigid Analogue Approach to Synthesise Antileishmaniasis Compounds: A Molecular Modeling StudyB-DNApentamidinePneumocystis cariniiLeishmania spAromatic bisamidines are active against Leishmania sp. and Pneumocystis carinii. The mode of action is not known, but it has been suggested that they bind to B-DNA minor grooves. Within the drug design based upon the receptor structure, we show the binding energies for some pentamidine analogues with B-DNA and results establish a common base for the synthesis of their rigid counterparts. This is done through the identification of pharmacophore conformation that is isohelical to B-DNA. Results also show the closer pharmacophoric conformation the better binding energies.Sociedade Brasileira de Química1998-04-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50531998000200010Journal of the Brazilian Chemical Society v.9 n.2 1998reponame:Journal of the Brazilian Chemical Society (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0103-50531998000200010info:eu-repo/semantics/openAccessMontanari,C.A.Trent,J.O.Jenkins,T.C.eng2005-12-12T00:00:00Zoai:scielo:S0103-50531998000200010Revistahttp://jbcs.sbq.org.brONGhttps://old.scielo.br/oai/scielo-oai.php||office@jbcs.sbq.org.br1678-47900103-5053opendoar:2005-12-12T00:00Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)false |
dc.title.none.fl_str_mv |
Molecular Recognition of B-DNA Minor-Groove Binders: The Rigid Analogue Approach to Synthesise Antileishmaniasis Compounds: A Molecular Modeling Study |
title |
Molecular Recognition of B-DNA Minor-Groove Binders: The Rigid Analogue Approach to Synthesise Antileishmaniasis Compounds: A Molecular Modeling Study |
spellingShingle |
Molecular Recognition of B-DNA Minor-Groove Binders: The Rigid Analogue Approach to Synthesise Antileishmaniasis Compounds: A Molecular Modeling Study Montanari,C.A. B-DNA pentamidine Pneumocystis carinii Leishmania sp |
title_short |
Molecular Recognition of B-DNA Minor-Groove Binders: The Rigid Analogue Approach to Synthesise Antileishmaniasis Compounds: A Molecular Modeling Study |
title_full |
Molecular Recognition of B-DNA Minor-Groove Binders: The Rigid Analogue Approach to Synthesise Antileishmaniasis Compounds: A Molecular Modeling Study |
title_fullStr |
Molecular Recognition of B-DNA Minor-Groove Binders: The Rigid Analogue Approach to Synthesise Antileishmaniasis Compounds: A Molecular Modeling Study |
title_full_unstemmed |
Molecular Recognition of B-DNA Minor-Groove Binders: The Rigid Analogue Approach to Synthesise Antileishmaniasis Compounds: A Molecular Modeling Study |
title_sort |
Molecular Recognition of B-DNA Minor-Groove Binders: The Rigid Analogue Approach to Synthesise Antileishmaniasis Compounds: A Molecular Modeling Study |
author |
Montanari,C.A. |
author_facet |
Montanari,C.A. Trent,J.O. Jenkins,T.C. |
author_role |
author |
author2 |
Trent,J.O. Jenkins,T.C. |
author2_role |
author author |
dc.contributor.author.fl_str_mv |
Montanari,C.A. Trent,J.O. Jenkins,T.C. |
dc.subject.por.fl_str_mv |
B-DNA pentamidine Pneumocystis carinii Leishmania sp |
topic |
B-DNA pentamidine Pneumocystis carinii Leishmania sp |
description |
Aromatic bisamidines are active against Leishmania sp. and Pneumocystis carinii. The mode of action is not known, but it has been suggested that they bind to B-DNA minor grooves. Within the drug design based upon the receptor structure, we show the binding energies for some pentamidine analogues with B-DNA and results establish a common base for the synthesis of their rigid counterparts. This is done through the identification of pharmacophore conformation that is isohelical to B-DNA. Results also show the closer pharmacophoric conformation the better binding energies. |
publishDate |
1998 |
dc.date.none.fl_str_mv |
1998-04-01 |
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=S0103-50531998000200010 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50531998000200010 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.1590/S0103-50531998000200010 |
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.9 n.2 1998 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_ |
1750318163387482112 |