title: Docking applied to the prediction of the affinity of compounds to P-glycoprotein.
abstract: 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.
authors: Medicinal Chemistry, Department of Biological Sciences, Faculty of Exact Sciences, National University of La Plata, 47 and 115, B1900BJW La Plata, Argentina.
authors: Pablo H
authors: PH
authors: Palestro
authors: Medicinal Chemistry, Department of Biological Sciences, Faculty of Exact Sciences, National University of La Plata, 47 and 115, B1900BJW La Plata, Argentina.
authors: Luciana
authors: L
authors: Gavernet
authors: Department of Chemistry and Biochemistry and the Center for Rare and Neglected Diseases, University of Notre Dame, Notre Dame, IN 46556-5670, USA.
authors: Guillermina L
authors: GL
authors: Estiu
authors: Medicinal Chemistry, Department of Biological Sciences, Faculty of Exact Sciences, National University of La Plata, 47 and 115, B1900BJW La Plata, Argentina.
authors: Luis E
authors: LE
authors: Bruno Blanch
mesh_terms: D020168:ATP Binding Cassette Transporter, Subfamily B, Member 1 / Q000737:chemistry* / Q000378:metabolism*; D000465:Algorithms; D000818:Animals; D018360:Crystallography, X-Ray; D006801:Humans; D051379:Mice; D062105:Molecular Docking Simulation; D012372:ROC Curve; D019258:Saquinavir / Q000737:chemistry / Q000378:metabolism; D040681:Structural Homology, Protein
chemical_list: D020168:ATP Binding Cassette Transporter, Subfamily B, Member 1; D019258:Saquinavir