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

dc.creatorPalestro, Pablo Hernán
dc.creatorGavernet, Luciana
dc.creatorEstiú, Guillermina
dc.creatorBruno Blanch, Luis Enrique
dc.date2014
dc.date2019-11-07T17:18:31Z
dc.identifierhttp://sedici.unlp.edu.ar/handle/10915/85173
dc.identifierissn:2314-6133
dc.descriptionP-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.
dc.descriptionFacultad de Ciencias Exactas
dc.formatapplication/pdf
dc.languageen
dc.rightshttp://creativecommons.org/licenses/by-nc-sa/4.0/
dc.rightsCreative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.subjectQuímica
dc.subjectP-Glycoprotein
dc.subjectATP-Binding Cassette Transporters
dc.subjectNucleotide binding
dc.titleDocking applied to the prediction of the affinity of compounds to p-glycoprotein
dc.typeArticulo
dc.typeArticulo


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