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• W1987161483 abstract "The chemical space of registered oral drugs was explored for inhibitors of the human multidrug-resistance associated protein 2 (MRP2; ABCC2), using a data set of 191 structurally diverse drugs and drug-like compounds. The data set included a new reference set of 75 compounds, for studies of hepatic drug interactions with transport proteins, CYP enzymes, and compounds associated with liver toxicity. The inhibition of MRP2-mediated transport of estradiol-17β-d-glucuronide was studied in inverted membrane vesicles from Sf9 cells overexpressing human MRP2. A total of 27 previously unknown MRP2 inhibitors were identified, and the results indicate an overlapping but narrower inhibitor space for MRP2 compared with the two other major ABC efflux transporters P-gp (ABCB1) and BCRP (ABCG2). In addition, 13 compounds were shown to stimulate the transport of estradiol-17β-d-glucuronide. The experimental results were used to develop a computational model able to discriminate inhibitors from noninhibitors according to their molecular structure, resulting in a predictive power of 86% for the training set and 72% for the test set. The inhibitors were in general larger and more lipophilic and presented a higher aromaticity than the noninhibitors. The developed computational model is applicable in an early stage of the drug discovery process and is proposed as a tool for prediction of MRP2-mediated hepatic drug interactions and toxicity." @default.
• W1987161483 created "2016-06-24" @default.
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• W1987161483 date "2008-05-06" @default.
• W1987161483 modified "2023-10-15" @default.
• W1987161483 title "Prediction and Identification of Drug Interactions with the Human ATP-Binding Cassette Transporter Multidrug-Resistance Associated Protein 2 (MRP2; ABCC2)" @default.
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• W1987161483 doi "https://doi.org/10.1021/jm7015683" @default.
• W1987161483 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18457386" @default.
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