Docking Applied to the Prediction of the Affinity of Compounds to P-Glycoprotein

Autores
Palestro, Pablo Hernán; Gavernet, Luciana; Estiu, Guillermina L.; Bruno Blanch, Luis Enrique
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
P-Glycoprotein (P-gp) is involved in the transport of xenobiotic compounds and responsible for the decrease of the drug accumulation in multi drug-resistant cells. In this investigation we compare several docking algorithms in order to find the conditions that are able to discriminate P-gp binders and non-binders. We built a comprehensive data set of binders and non-binders based on a careful analysis of the experimental data available in the literature, trying to overcome the discrepancy noticeable in the experimental results. We found that Autodock Vina flexible docking is the best choice for the tested options. The results will be useful to filter virtual screening results in the rational design of new drugs that are not expected to be expelled by P-gp.
Fil: Palestro, Pablo Hernán. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Ciencias Biológicas. Cátedra de Química Medicinal; Argentina
Fil: Gavernet, Luciana. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Ciencias Biológicas. Cátedra de Química Medicinal; Argentina
Fil: Estiu, Guillermina L.. University of Notre Dame; Estados Unidos
Fil: Bruno Blanch, Luis Enrique. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Ciencias Biológicas. Cátedra de Química Medicinal; Argentina
Materia
Glicoproteina P
Refractory Epilepsy
Docking
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/32506
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Docking Applied to the Prediction of the Affinity of Compounds to P-GlycoproteinPalestro, Pablo HernánGavernet, LucianaEstiu, Guillermina L.Bruno Blanch, Luis EnriqueGlicoproteina PRefractory EpilepsyDockinghttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1P-Glycoprotein (P-gp) is involved in the transport of xenobiotic compounds and responsible for the decrease of the drug accumulation in multi drug-resistant cells. In this investigation we compare several docking algorithms in order to find the conditions that are able to discriminate P-gp binders and non-binders. We built a comprehensive data set of binders and non-binders based on a careful analysis of the experimental data available in the literature, trying to overcome the discrepancy noticeable in the experimental results. We found that Autodock Vina flexible docking is the best choice for the tested options. The results will be useful to filter virtual screening results in the rational design of new drugs that are not expected to be expelled by P-gp.Fil: Palestro, Pablo Hernán. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Ciencias Biológicas. Cátedra de Química Medicinal; ArgentinaFil: Gavernet, Luciana. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Ciencias Biológicas. Cátedra de Química Medicinal; ArgentinaFil: Estiu, Guillermina L.. University of Notre Dame; Estados UnidosFil: Bruno Blanch, Luis Enrique. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Ciencias Biológicas. Cátedra de Química Medicinal; ArgentinaHindawi Publishing corporation2014-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/32506Estiu, Guillermina L.; Palestro, Pablo Hernán; Gavernet, Luciana; Bruno Blanch, Luis Enrique; Docking Applied to the Prediction of the Affinity of Compounds to P-Glycoprotein; Hindawi Publishing corporation; BioMed Research International; 2014; 5-2014; 1-102314-6133CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.hindawi.com/journals/bmri/2014/358425/info:eu-repo/semantics/altIdentifier/doi/10.1155/2014/358425info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-10T13:21:53Zoai:ri.conicet.gov.ar:11336/32506instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-10 13:21:53.322CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Docking Applied to the Prediction of the Affinity of Compounds to P-Glycoprotein
title Docking Applied to the Prediction of the Affinity of Compounds to P-Glycoprotein
spellingShingle Docking Applied to the Prediction of the Affinity of Compounds to P-Glycoprotein
Palestro, Pablo Hernán
Glicoproteina P
Refractory Epilepsy
Docking
title_short Docking Applied to the Prediction of the Affinity of Compounds to P-Glycoprotein
title_full Docking Applied to the Prediction of the Affinity of Compounds to P-Glycoprotein
title_fullStr Docking Applied to the Prediction of the Affinity of Compounds to P-Glycoprotein
title_full_unstemmed Docking Applied to the Prediction of the Affinity of Compounds to P-Glycoprotein
title_sort Docking Applied to the Prediction of the Affinity of Compounds to P-Glycoprotein
dc.creator.none.fl_str_mv Palestro, Pablo Hernán
Gavernet, Luciana
Estiu, Guillermina L.
Bruno Blanch, Luis Enrique
author Palestro, Pablo Hernán
author_facet Palestro, Pablo Hernán
Gavernet, Luciana
Estiu, Guillermina L.
Bruno Blanch, Luis Enrique
author_role author
author2 Gavernet, Luciana
Estiu, Guillermina L.
Bruno Blanch, Luis Enrique
author2_role author
author
author
dc.subject.none.fl_str_mv Glicoproteina P
Refractory Epilepsy
Docking
topic Glicoproteina P
Refractory Epilepsy
Docking
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv P-Glycoprotein (P-gp) is involved in the transport of xenobiotic compounds and responsible for the decrease of the drug accumulation in multi drug-resistant cells. In this investigation we compare several docking algorithms in order to find the conditions that are able to discriminate P-gp binders and non-binders. We built a comprehensive data set of binders and non-binders based on a careful analysis of the experimental data available in the literature, trying to overcome the discrepancy noticeable in the experimental results. We found that Autodock Vina flexible docking is the best choice for the tested options. The results will be useful to filter virtual screening results in the rational design of new drugs that are not expected to be expelled by P-gp.
Fil: Palestro, Pablo Hernán. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Ciencias Biológicas. Cátedra de Química Medicinal; Argentina
Fil: Gavernet, Luciana. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Ciencias Biológicas. Cátedra de Química Medicinal; Argentina
Fil: Estiu, Guillermina L.. University of Notre Dame; Estados Unidos
Fil: Bruno Blanch, Luis Enrique. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Ciencias Biológicas. Cátedra de Química Medicinal; Argentina
description P-Glycoprotein (P-gp) is involved in the transport of xenobiotic compounds and responsible for the decrease of the drug accumulation in multi drug-resistant cells. In this investigation we compare several docking algorithms in order to find the conditions that are able to discriminate P-gp binders and non-binders. We built a comprehensive data set of binders and non-binders based on a careful analysis of the experimental data available in the literature, trying to overcome the discrepancy noticeable in the experimental results. We found that Autodock Vina flexible docking is the best choice for the tested options. The results will be useful to filter virtual screening results in the rational design of new drugs that are not expected to be expelled by P-gp.
publishDate 2014
dc.date.none.fl_str_mv 2014-05
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/32506
Estiu, Guillermina L.; Palestro, Pablo Hernán; Gavernet, Luciana; Bruno Blanch, Luis Enrique; Docking Applied to the Prediction of the Affinity of Compounds to P-Glycoprotein; Hindawi Publishing corporation; BioMed Research International; 2014; 5-2014; 1-10
2314-6133
CONICET Digital
CONICET
url http://hdl.handle.net/11336/32506
identifier_str_mv Estiu, Guillermina L.; Palestro, Pablo Hernán; Gavernet, Luciana; Bruno Blanch, Luis Enrique; Docking Applied to the Prediction of the Affinity of Compounds to P-Glycoprotein; Hindawi Publishing corporation; BioMed Research International; 2014; 5-2014; 1-10
2314-6133
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://www.hindawi.com/journals/bmri/2014/358425/
info:eu-repo/semantics/altIdentifier/doi/10.1155/2014/358425
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Hindawi Publishing corporation
publisher.none.fl_str_mv Hindawi Publishing corporation
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 12.48226

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