Advanced QSAR studies on PPARδ ligands related to metabolic diseases
Autor(a) principal: | |
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Data de Publicação: | 2012 |
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=S0103-50532012000100013 |
Resumo: | PPARδ is a nuclear receptor that, when activated, regulates the metabolism of carbohydrates and lipids and is related to metabolic syndrome and type 2 diabetes. To understand the main interactions between ligands and PPARδ, we have constructed 2D and 3D QSAR models and compared them with HOMO, LUMO and electrostatic potential maps of the compounds studied, as well as docking results. All QSAR models showed good statistical parameters and prediction outcomes. The QSAR models were used to predict the biological activity of an external test set, and the predicted values are in good agreement with the experimental results. Furthermore, we employed all maps to evaluate the possible interactions between the ligands and PPARδ. These predictive QSAR models, along with the HOMO, LUMO and MEP maps, can provide insights into the structural and chemical properties that are needed in the design of new PPARδ ligands that have improved biological activity and can be employed to treat metabolic diseases. |
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Advanced QSAR studies on PPARδ ligands related to metabolic diseasesdiabetes mellitusPPARδHQSAR3D-QSARquantum chemistrymolecular modelingPPARδ is a nuclear receptor that, when activated, regulates the metabolism of carbohydrates and lipids and is related to metabolic syndrome and type 2 diabetes. To understand the main interactions between ligands and PPARδ, we have constructed 2D and 3D QSAR models and compared them with HOMO, LUMO and electrostatic potential maps of the compounds studied, as well as docking results. All QSAR models showed good statistical parameters and prediction outcomes. The QSAR models were used to predict the biological activity of an external test set, and the predicted values are in good agreement with the experimental results. Furthermore, we employed all maps to evaluate the possible interactions between the ligands and PPARδ. These predictive QSAR models, along with the HOMO, LUMO and MEP maps, can provide insights into the structural and chemical properties that are needed in the design of new PPARδ ligands that have improved biological activity and can be employed to treat metabolic diseases.Sociedade Brasileira de Química2012-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532012000100013Journal of the Brazilian Chemical Society v.23 n.1 2012reponame:Journal of the Brazilian Chemical Society (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0103-50532012000100013info:eu-repo/semantics/openAccessMaltarollo,Vinícius G.Silva,Danielle C.Honório,Káthia M.eng2012-02-02T00:00:00Zoai:scielo:S0103-50532012000100013Revistahttp://jbcs.sbq.org.brONGhttps://old.scielo.br/oai/scielo-oai.php||office@jbcs.sbq.org.br1678-47900103-5053opendoar:2012-02-02T00:00Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)false |
dc.title.none.fl_str_mv |
Advanced QSAR studies on PPARδ ligands related to metabolic diseases |
title |
Advanced QSAR studies on PPARδ ligands related to metabolic diseases |
spellingShingle |
Advanced QSAR studies on PPARδ ligands related to metabolic diseases Maltarollo,Vinícius G. diabetes mellitus PPARδ HQSAR 3D-QSAR quantum chemistry molecular modeling |
title_short |
Advanced QSAR studies on PPARδ ligands related to metabolic diseases |
title_full |
Advanced QSAR studies on PPARδ ligands related to metabolic diseases |
title_fullStr |
Advanced QSAR studies on PPARδ ligands related to metabolic diseases |
title_full_unstemmed |
Advanced QSAR studies on PPARδ ligands related to metabolic diseases |
title_sort |
Advanced QSAR studies on PPARδ ligands related to metabolic diseases |
author |
Maltarollo,Vinícius G. |
author_facet |
Maltarollo,Vinícius G. Silva,Danielle C. Honório,Káthia M. |
author_role |
author |
author2 |
Silva,Danielle C. Honório,Káthia M. |
author2_role |
author author |
dc.contributor.author.fl_str_mv |
Maltarollo,Vinícius G. Silva,Danielle C. Honório,Káthia M. |
dc.subject.por.fl_str_mv |
diabetes mellitus PPARδ HQSAR 3D-QSAR quantum chemistry molecular modeling |
topic |
diabetes mellitus PPARδ HQSAR 3D-QSAR quantum chemistry molecular modeling |
description |
PPARδ is a nuclear receptor that, when activated, regulates the metabolism of carbohydrates and lipids and is related to metabolic syndrome and type 2 diabetes. To understand the main interactions between ligands and PPARδ, we have constructed 2D and 3D QSAR models and compared them with HOMO, LUMO and electrostatic potential maps of the compounds studied, as well as docking results. All QSAR models showed good statistical parameters and prediction outcomes. The QSAR models were used to predict the biological activity of an external test set, and the predicted values are in good agreement with the experimental results. Furthermore, we employed all maps to evaluate the possible interactions between the ligands and PPARδ. These predictive QSAR models, along with the HOMO, LUMO and MEP maps, can provide insights into the structural and chemical properties that are needed in the design of new PPARδ ligands that have improved biological activity and can be employed to treat metabolic diseases. |
publishDate |
2012 |
dc.date.none.fl_str_mv |
2012-01-01 |
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=S0103-50532012000100013 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532012000100013 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.1590/S0103-50532012000100013 |
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.23 n.1 2012 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_ |
1750318173058498560 |