Structural bioinformatics study of cyclin-dependent kinases complexed with inhibitors

Detalhes bibliográficos
Autor(a) principal: Canduri,F.
Data de Publicação: 2003
Outros Autores: Silveira,N. J. F. da, Camera Jr,J. C., Azevedo Jr,W. F. de
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Eclética Química
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-46702003000100006
Resumo: The present work describes molecular models for the binary complexes CDK9, CDK5 and CDK1 complexed with Flavopiridol and Roscovitine. These structural models indicate that the inhibitors strongly bind to the ATP-binding pocket of CDKs and the structural comparison with the complexes CDK2:Flavopiridol and CDK2:Roscovitine correlates the structural differences with differences in inhibition of these CDKs by the inhibitors. These structures open the possibility of testing new inhibitor families, in addition to new substituents for the already known lead structures such as flavones and adenine derivatives.
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spelling Structural bioinformatics study of cyclin-dependent kinases complexed with inhibitorsCDKFlavopiridolbioinformaticsstructuredrug designThe present work describes molecular models for the binary complexes CDK9, CDK5 and CDK1 complexed with Flavopiridol and Roscovitine. These structural models indicate that the inhibitors strongly bind to the ATP-binding pocket of CDKs and the structural comparison with the complexes CDK2:Flavopiridol and CDK2:Roscovitine correlates the structural differences with differences in inhibition of these CDKs by the inhibitors. These structures open the possibility of testing new inhibitor families, in addition to new substituents for the already known lead structures such as flavones and adenine derivatives.Fundação Editora da Universidade Estadual Paulista Júlio de Mesquita Filho - UNESP2003-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-46702003000100006Eclética Química v.28 n.1 2003reponame:Eclética Químicainstname:Universidade Estadual Paulista Júlio de Mesquita Filho (UNESP)instacron:UNESP10.1590/S0100-46702003000100006info:eu-repo/semantics/openAccessCanduri,F.Silveira,N. J. F. daCamera Jr,J. C.Azevedo Jr,W. F. deeng2003-12-08T00:00:00Zoai:scielo:S0100-46702003000100006Revistahttp://revista.iq.unesp.br/ojs/index.php/ecletica/PUBhttps://revista.iq.unesp.br/ojs/index.php/ecletica/oaiecletica@ctrlk.com.br||ecletica@iq.unesp.br1678-46181678-4618opendoar:2003-12-08T00:00Eclética Química - Universidade Estadual Paulista Júlio de Mesquita Filho (UNESP)false
dc.title.none.fl_str_mv Structural bioinformatics study of cyclin-dependent kinases complexed with inhibitors
title Structural bioinformatics study of cyclin-dependent kinases complexed with inhibitors
spellingShingle Structural bioinformatics study of cyclin-dependent kinases complexed with inhibitors
Canduri,F.
CDK
Flavopiridol
bioinformatics
structure
drug design
title_short Structural bioinformatics study of cyclin-dependent kinases complexed with inhibitors
title_full Structural bioinformatics study of cyclin-dependent kinases complexed with inhibitors
title_fullStr Structural bioinformatics study of cyclin-dependent kinases complexed with inhibitors
title_full_unstemmed Structural bioinformatics study of cyclin-dependent kinases complexed with inhibitors
title_sort Structural bioinformatics study of cyclin-dependent kinases complexed with inhibitors
author Canduri,F.
author_facet Canduri,F.
Silveira,N. J. F. da
Camera Jr,J. C.
Azevedo Jr,W. F. de
author_role author
author2 Silveira,N. J. F. da
Camera Jr,J. C.
Azevedo Jr,W. F. de
author2_role author
author
author
dc.contributor.author.fl_str_mv Canduri,F.
Silveira,N. J. F. da
Camera Jr,J. C.
Azevedo Jr,W. F. de
dc.subject.por.fl_str_mv CDK
Flavopiridol
bioinformatics
structure
drug design
topic CDK
Flavopiridol
bioinformatics
structure
drug design
description The present work describes molecular models for the binary complexes CDK9, CDK5 and CDK1 complexed with Flavopiridol and Roscovitine. These structural models indicate that the inhibitors strongly bind to the ATP-binding pocket of CDKs and the structural comparison with the complexes CDK2:Flavopiridol and CDK2:Roscovitine correlates the structural differences with differences in inhibition of these CDKs by the inhibitors. These structures open the possibility of testing new inhibitor families, in addition to new substituents for the already known lead structures such as flavones and adenine derivatives.
publishDate 2003
dc.date.none.fl_str_mv 2003-01-01
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=S0100-46702003000100006
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-46702003000100006
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/S0100-46702003000100006
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 Fundação Editora da Universidade Estadual Paulista Júlio de Mesquita Filho - UNESP
publisher.none.fl_str_mv Fundação Editora da Universidade Estadual Paulista Júlio de Mesquita Filho - UNESP
dc.source.none.fl_str_mv Eclética Química v.28 n.1 2003
reponame:Eclética Química
instname:Universidade Estadual Paulista Júlio de Mesquita Filho (UNESP)
instacron:UNESP
instname_str Universidade Estadual Paulista Júlio de Mesquita Filho (UNESP)
instacron_str UNESP
institution UNESP
reponame_str Eclética Química
collection Eclética Química
repository.name.fl_str_mv Eclética Química - Universidade Estadual Paulista Júlio de Mesquita Filho (UNESP)
repository.mail.fl_str_mv ecletica@ctrlk.com.br||ecletica@iq.unesp.br
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