Molecular docking of Anopheles gambiae and Aedes aegypti glutathione S-transferases epsilon 2 (GSTE2) against usnic acid: an evidence of glutathione conjugation

Detalhes bibliográficos
Autor(a) principal: Maia,Rafael Trindade
Data de Publicação: 2014
Outros Autores: Nadvorny,Daniela
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Brazilian Archives of Biology and Technology
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-89132014000500689
Resumo: The aim of this study was to develop a theoretical model using Anopheles gambiae GSTE2 structure as template for Aedes aegypti GSTE2 by homology modeling Docking simulations were performed for both the enzymes against usnic acid in neutral and anionic forms. Ramachandran plot revealed that 93.9% of the GSTE2 model residues were located on most favored regions. Model evaluation was made by the ANOLEA and GROMOS analysis. Docking results indicated that the enzymes were able to form glutathione-conjugate with usnic acid in both the forms (anionic and neutral).
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spelling Molecular docking of Anopheles gambiae and Aedes aegypti glutathione S-transferases epsilon 2 (GSTE2) against usnic acid: an evidence of glutathione conjugationAnopheles gambiaeAedes aegyptimolecular modelinginsecticide resistanceThe aim of this study was to develop a theoretical model using Anopheles gambiae GSTE2 structure as template for Aedes aegypti GSTE2 by homology modeling Docking simulations were performed for both the enzymes against usnic acid in neutral and anionic forms. Ramachandran plot revealed that 93.9% of the GSTE2 model residues were located on most favored regions. Model evaluation was made by the ANOLEA and GROMOS analysis. Docking results indicated that the enzymes were able to form glutathione-conjugate with usnic acid in both the forms (anionic and neutral).Instituto de Tecnologia do Paraná - Tecpar2014-10-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-89132014000500689Brazilian Archives of Biology and Technology v.57 n.5 2014reponame:Brazilian Archives of Biology and Technologyinstname:Instituto de Tecnologia do Paraná (Tecpar)instacron:TECPAR10.1590/S1516-8913201402234info:eu-repo/semantics/openAccessMaia,Rafael TrindadeNadvorny,Danielaeng2015-10-08T00:00:00Zoai:scielo:S1516-89132014000500689Revistahttps://www.scielo.br/j/babt/https://old.scielo.br/oai/scielo-oai.phpbabt@tecpar.br||babt@tecpar.br1678-43241516-8913opendoar:2015-10-08T00:00Brazilian Archives of Biology and Technology - Instituto de Tecnologia do Paraná (Tecpar)false
dc.title.none.fl_str_mv Molecular docking of Anopheles gambiae and Aedes aegypti glutathione S-transferases epsilon 2 (GSTE2) against usnic acid: an evidence of glutathione conjugation
title Molecular docking of Anopheles gambiae and Aedes aegypti glutathione S-transferases epsilon 2 (GSTE2) against usnic acid: an evidence of glutathione conjugation
spellingShingle Molecular docking of Anopheles gambiae and Aedes aegypti glutathione S-transferases epsilon 2 (GSTE2) against usnic acid: an evidence of glutathione conjugation
Maia,Rafael Trindade
Anopheles gambiae
Aedes aegypti
molecular modeling
insecticide resistance
title_short Molecular docking of Anopheles gambiae and Aedes aegypti glutathione S-transferases epsilon 2 (GSTE2) against usnic acid: an evidence of glutathione conjugation
title_full Molecular docking of Anopheles gambiae and Aedes aegypti glutathione S-transferases epsilon 2 (GSTE2) against usnic acid: an evidence of glutathione conjugation
title_fullStr Molecular docking of Anopheles gambiae and Aedes aegypti glutathione S-transferases epsilon 2 (GSTE2) against usnic acid: an evidence of glutathione conjugation
title_full_unstemmed Molecular docking of Anopheles gambiae and Aedes aegypti glutathione S-transferases epsilon 2 (GSTE2) against usnic acid: an evidence of glutathione conjugation
title_sort Molecular docking of Anopheles gambiae and Aedes aegypti glutathione S-transferases epsilon 2 (GSTE2) against usnic acid: an evidence of glutathione conjugation
author Maia,Rafael Trindade
author_facet Maia,Rafael Trindade
Nadvorny,Daniela
author_role author
author2 Nadvorny,Daniela
author2_role author
dc.contributor.author.fl_str_mv Maia,Rafael Trindade
Nadvorny,Daniela
dc.subject.por.fl_str_mv Anopheles gambiae
Aedes aegypti
molecular modeling
insecticide resistance
topic Anopheles gambiae
Aedes aegypti
molecular modeling
insecticide resistance
description The aim of this study was to develop a theoretical model using Anopheles gambiae GSTE2 structure as template for Aedes aegypti GSTE2 by homology modeling Docking simulations were performed for both the enzymes against usnic acid in neutral and anionic forms. Ramachandran plot revealed that 93.9% of the GSTE2 model residues were located on most favored regions. Model evaluation was made by the ANOLEA and GROMOS analysis. Docking results indicated that the enzymes were able to form glutathione-conjugate with usnic acid in both the forms (anionic and neutral).
publishDate 2014
dc.date.none.fl_str_mv 2014-10-01
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=S1516-89132014000500689
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-89132014000500689
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/S1516-8913201402234
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 Instituto de Tecnologia do Paraná - Tecpar
publisher.none.fl_str_mv Instituto de Tecnologia do Paraná - Tecpar
dc.source.none.fl_str_mv Brazilian Archives of Biology and Technology v.57 n.5 2014
reponame:Brazilian Archives of Biology and Technology
instname:Instituto de Tecnologia do Paraná (Tecpar)
instacron:TECPAR
instname_str Instituto de Tecnologia do Paraná (Tecpar)
instacron_str TECPAR
institution TECPAR
reponame_str Brazilian Archives of Biology and Technology
collection Brazilian Archives of Biology and Technology
repository.name.fl_str_mv Brazilian Archives of Biology and Technology - Instituto de Tecnologia do Paraná (Tecpar)
repository.mail.fl_str_mv babt@tecpar.br||babt@tecpar.br
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