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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Bibliographic Details
Published in:BioMed research international 2014-01, Vol.2014 (2014), p.1-10
Main Authors: Palestro, Pablo Hernan, Gavernet, Luciana, Estiu, Guillermina L., Bruno Blanch, Luis E.
Format: Article
Language:English
Subjects:
Algorithms
Animals
Anticonvulsants
ATP-Binding Cassette, Sub-Family B, Member 1 - chemistry
ATP-Binding Cassette, Sub-Family B, Member 1 - metabolism
Cancer
Crystal structure
Crystallography, X-Ray
Drug resistance
Drugs
Epilepsy
Genetic aspects
Glycoproteins
Humans
Ligands
Mice
Molecular Docking Simulation
Physiological aspects
Proteins
ROC Curve
Saquinavir - chemistry
Saquinavir - metabolism
Software
Structural Homology, Protein
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Summary: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.
ISSN:2314-6133
2314-6141
DOI:10.1155/2014/358425