Matches in SemOpenAlex for { <https://semopenalex.org/work/W2618031757> ?p ?o ?g. }
- W2618031757 endingPage "1413" @default.
- W2618031757 startingPage "1402" @default.
- W2618031757 abstract "Human organic anion transporters (OATPs) are vital for the uptake and efflux of drugs and endogenous compounds. Current identification of inhibitors of these transporters is based on experimental screening. Virtual screening remains a challenge due to a lack of experimental three-dimensional protein structures. Here, we describe a workflow to identify inhibitors of the OATP2B1 transporter in the DrugBank library of over 5,000 drugs and druglike molecules. OATP member 2B1 transporter is highly expressed in the intestine, where it participates in oral absorption of drugs. Predictions from a Random forest classifier, prioritized by docking against multiple comparative protein structure models of OATP2B1, indicated that 33 of the 5,000 compounds were putative inhibitors of OATP2B1. Ten predicted inhibitors that are prescription drugs were tested experimentally in cells overexpressing the OATP2B1 transporter. Three of these ten were validated as potent inhibitors of estrone-3-sulfate uptake (defined as more than 50% inhibition at 20 μM) and tested in multiple concentrations to determine exact IC50. The IC50 values of bicalutamide, ticagrelor, and meloxicam suggest that they might inhibit intestinal OATP2B1 at clinically relevant concentrations and therefore modulate the absorption of other concomitantly administered drugs." @default.
- W2618031757 created "2017-06-05" @default.
- W2618031757 creator A5012097154 @default.
- W2618031757 creator A5019570321 @default.
- W2618031757 creator A5020647499 @default.
- W2618031757 creator A5028845140 @default.
- W2618031757 creator A5066561675 @default.
- W2618031757 creator A5067373324 @default.
- W2618031757 creator A5081414468 @default.
- W2618031757 date "2017-06-15" @default.
- W2618031757 modified "2023-10-18" @default.
- W2618031757 title "Computational Discovery and Experimental Validation of Inhibitors of the Human Intestinal Transporter OATP2B1" @default.
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