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• W2010392703 endingPage "e1002083" @default.
• W2010392703 startingPage "e1002083" @default.
• W2010392703 abstract "P-glycoprotein (P-gp) is an ATP-dependent transport protein that is selectively expressed at entry points of xenobiotics where, acting as an efflux pump, it prevents their entering sensitive organs. The protein also plays a key role in the absorption and blood-brain barrier penetration of many drugs, while its overexpression in cancer cells has been linked to multidrug resistance in tumors. The recent publication of the mouse P-gp crystal structure revealed a large and hydrophobic binding cavity with no clearly defined sub-sites that supports an induced-fit ligand binding model. We employed flexible receptor docking to develop a new prediction algorithm for P-gp binding specificity. We tested the ability of this method to differentiate between binders and nonbinders of P-gp using consistently measured experimental data from P-gp efflux and calcein-inhibition assays. We also subjected the model to a blind test on a series of peptidic cysteine protease inhibitors, confirming the ability to predict compounds more likely to be P-gp substrates. Finally, we used the method to predict cellular metabolites that may be P-gp substrates. Overall, our results suggest that many P-gp substrates bind deeper in the cavity than the cyclic peptide in the crystal structure and that specificity in P-gp is better understood in terms of physicochemical properties of the ligands (and the binding site), rather than being defined by specific sub-sites." @default.
• W2010392703 created "2016-06-24" @default.
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• W2010392703 date "2011-06-23" @default.
• W2010392703 modified "2023-09-23" @default.
• W2010392703 title "Predicting Binding to P-Glycoprotein by Flexible Receptor Docking" @default.
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• W2010392703 doi "https://doi.org/10.1371/journal.pcbi.1002083" @default.
• W2010392703 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/3121697" @default.
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