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Docking Applied to the Prediction of the Affinity of Compounds to P-Glycoprotein
Joint Authors
Estiu, Guillermina L.
Bruno Blanch, Luis E.
Gavernet, Luciana
Palestro, Pablo Hernan
Source
Issue
Vol. 2014, Issue 2014 (31 Dec. 2014), pp.1-10, 10 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2014-05-27
Country of Publication
Egypt
No. of Pages
10
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Palestro, Pablo Hernan& Gavernet, Luciana& Estiu, Guillermina L.& Bruno Blanch, Luis E.. 2014. Docking Applied to the Prediction of the Affinity of Compounds to P-Glycoprotein. BioMed Research International،Vol. 2014, no. 2014, pp.1-10.
https://search.emarefa.net/detail/BIM-465622
Modern Language Association (MLA)
Palestro, Pablo Hernan…[et al.]. Docking Applied to the Prediction of the Affinity of Compounds to P-Glycoprotein. BioMed Research International No. 2014 (2014), pp.1-10.
https://search.emarefa.net/detail/BIM-465622
American Medical Association (AMA)
Palestro, Pablo Hernan& Gavernet, Luciana& Estiu, Guillermina L.& Bruno Blanch, Luis E.. Docking Applied to the Prediction of the Affinity of Compounds to P-Glycoprotein. BioMed Research International. 2014. Vol. 2014, no. 2014, pp.1-10.
https://search.emarefa.net/detail/BIM-465622
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-465622