Docking applied to the prediction of the affinity of compounds to p-glycoprotein

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 between P-gp b...

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Detalles Bibliográficos
Autores principales: Palestro, Pablo Hernán, Gavernet, Luciana, Estiú, Guillermina, Bruno Blanch, Luis Enrique
Formato: Articulo
Lenguaje:Inglés
Publicado: 2014
Materias:
Química
P-Glycoprotein
ATP-Binding Cassette Transporters
Nucleotide binding
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/85173
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-85173
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Química
P-Glycoprotein
ATP-Binding Cassette Transporters
Nucleotide binding
spellingShingle Química
P-Glycoprotein
ATP-Binding Cassette Transporters
Nucleotide binding
Palestro, Pablo Hernán
Gavernet, Luciana
Estiú, Guillermina
Bruno Blanch, Luis Enrique
Docking applied to the prediction of the affinity of compounds to p-glycoprotein
topic_facet Química
P-Glycoprotein
ATP-Binding Cassette Transporters
Nucleotide binding
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 between P-gp binders and nonbinders. We built a comprehensive dataset of binders and nonbinders 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.
format Articulo
Articulo
author Palestro, Pablo Hernán
Gavernet, Luciana
Estiú, Guillermina
Bruno Blanch, Luis Enrique
author_facet Palestro, Pablo Hernán
Gavernet, Luciana
Estiú, Guillermina
Bruno Blanch, Luis Enrique
author_sort Palestro, Pablo Hernán
title Docking applied to the prediction of the affinity of compounds to p-glycoprotein
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
publishDate 2014
url http://sedici.unlp.edu.ar/handle/10915/85173
work_keys_str_mv AT palestropablohernan dockingappliedtothepredictionoftheaffinityofcompoundstopglycoprotein
AT gavernetluciana dockingappliedtothepredictionoftheaffinityofcompoundstopglycoprotein
AT estiuguillermina dockingappliedtothepredictionoftheaffinityofcompoundstopglycoprotein
AT brunoblanchluisenrique dockingappliedtothepredictionoftheaffinityofcompoundstopglycoprotein
bdutipo_str Repositorios
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