Estrutura e propriedades de elipticinas

Detalhes bibliográficos
Autor(a) principal: Cirino,José J. V.
Data de Publicação: 2005
Outros Autores: Belletato,Paulo, Dantas,Sócrates de O., Ribeiro,Lucicleide, Ferreira,Gilson R., Santos,Hélio F. dos
Tipo de documento: Artigo
Idioma: por
Título da fonte: Química Nova (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422005000100006
Resumo: The ellipticines constitute a broad class of molecules with antitumor activity. In the present work we analyzed the structure and properties of a series of ellipticine derivatives in the gas phase and in solution using quantum mechanical and Monte Carlo methods. The results showed a good correlation between the solvation energies in water obtained with the continuum model and the Monte Carlo simulation. Molecular descriptors were considered in the development of QSAR models using the DNA association constant (log Kapp) as biological data. The results showed that the DNA binding is dominated by electronic parameters, with small contributions from the molecular volume and area.
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spelling Estrutura e propriedades de elipticinasellipticineab initio calculationQSARThe ellipticines constitute a broad class of molecules with antitumor activity. In the present work we analyzed the structure and properties of a series of ellipticine derivatives in the gas phase and in solution using quantum mechanical and Monte Carlo methods. The results showed a good correlation between the solvation energies in water obtained with the continuum model and the Monte Carlo simulation. Molecular descriptors were considered in the development of QSAR models using the DNA association constant (log Kapp) as biological data. The results showed that the DNA binding is dominated by electronic parameters, with small contributions from the molecular volume and area.Sociedade Brasileira de Química2005-02-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422005000100006Química Nova v.28 n.1 2005reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0100-40422005000100006info:eu-repo/semantics/openAccessCirino,José J. V.Belletato,PauloDantas,Sócrates de O.Ribeiro,LucicleideFerreira,Gilson R.Santos,Hélio F. dospor2005-02-23T00:00:00Zoai:scielo:S0100-40422005000100006Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2005-02-23T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv Estrutura e propriedades de elipticinas
title Estrutura e propriedades de elipticinas
spellingShingle Estrutura e propriedades de elipticinas
Cirino,José J. V.
ellipticine
ab initio calculation
QSAR
title_short Estrutura e propriedades de elipticinas
title_full Estrutura e propriedades de elipticinas
title_fullStr Estrutura e propriedades de elipticinas
title_full_unstemmed Estrutura e propriedades de elipticinas
title_sort Estrutura e propriedades de elipticinas
author Cirino,José J. V.
author_facet Cirino,José J. V.
Belletato,Paulo
Dantas,Sócrates de O.
Ribeiro,Lucicleide
Ferreira,Gilson R.
Santos,Hélio F. dos
author_role author
author2 Belletato,Paulo
Dantas,Sócrates de O.
Ribeiro,Lucicleide
Ferreira,Gilson R.
Santos,Hélio F. dos
author2_role author
author
author
author
author
dc.contributor.author.fl_str_mv Cirino,José J. V.
Belletato,Paulo
Dantas,Sócrates de O.
Ribeiro,Lucicleide
Ferreira,Gilson R.
Santos,Hélio F. dos
dc.subject.por.fl_str_mv ellipticine
ab initio calculation
QSAR
topic ellipticine
ab initio calculation
QSAR
description The ellipticines constitute a broad class of molecules with antitumor activity. In the present work we analyzed the structure and properties of a series of ellipticine derivatives in the gas phase and in solution using quantum mechanical and Monte Carlo methods. The results showed a good correlation between the solvation energies in water obtained with the continuum model and the Monte Carlo simulation. Molecular descriptors were considered in the development of QSAR models using the DNA association constant (log Kapp) as biological data. The results showed that the DNA binding is dominated by electronic parameters, with small contributions from the molecular volume and area.
publishDate 2005
dc.date.none.fl_str_mv 2005-02-01
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=S0100-40422005000100006
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422005000100006
dc.language.iso.fl_str_mv por
language por
dc.relation.none.fl_str_mv 10.1590/S0100-40422005000100006
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 Química Nova v.28 n.1 2005
reponame:Química Nova (Online)
instname:Sociedade Brasileira de Química (SBQ)
instacron:SBQ
instname_str Sociedade Brasileira de Química (SBQ)
instacron_str SBQ
institution SBQ
reponame_str Química Nova (Online)
collection Química Nova (Online)
repository.name.fl_str_mv Química Nova (Online) - Sociedade Brasileira de Química (SBQ)
repository.mail.fl_str_mv quimicanova@sbq.org.br
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