Docking applied to the prediction of the affinity of compounds to P- Glycoprotein

PALESTRO PABLO; GAVERNET LUCIANA; ESTIU GUILLERMINA L.; BRUNO BLANCH LUIS E.

BioMed Research International

Hindawi Publishing corporation

Año: 2014 vol. 2014 p. 1 - 10

2314-6133

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.