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SLAS Discov. 2017 Jan;22(1):86-93. doi: 10.1177/1087057116657513. Epub 2016 Jul 11.

Virtual Screening of DrugBank Reveals Two Drugs as New BCRP Inhibitors.

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1 University of Vienna, Department of Pharmaceutical Chemistry, Vienna, Austria.


The breast cancer resistance protein (BCRP) is an ABC transporter playing a crucial role in the pharmacokinetics of drugs. The early identification of substrates and inhibitors of this efflux transporter can help to prevent or foresee drug-drug interactions. In this work, we built a ligand-based in silico classification model to predict the inhibitory potential of drugs toward BCRP. The model was applied as a virtual screening technique to identify potential inhibitors among the small-molecules subset of DrugBank. Ten compounds were selected and tested for their capacity to inhibit mitoxantrone efflux in BCRP-expressing PLB985 cells. Results identified cisapride (IC50 = 0.4 µM) and roflumilast (IC50 = 0.9 µM) as two new BCRP inhibitors. The in silico strategy proved useful to prefilter potential drug-drug interaction perpetrators among a database of small molecules and can reduce the amount of compounds to test.


BCRP inhibition; cisapride; logistic regression; roflumilast; virtual screening

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