Abstract
In addition to drug-metabolizing enzymes, drug transporters are important factors for determining the pharmacokinetic profiles of drugs and, by extension, greatly affect the overall pharmacological or adverse effects of drugs. Among a variety of drug transporters, some of human ATP-binding cassette (ABC) transporters are critically involved in the transport of drugs and their metabolites as well as endogenous substances. ABCB11 is known to play a physiologically important role in the hepatobiliary elimination of cytotoxic bile acids. In certain clinical cases, genetic mutations or inhibition of this ABC transporter have been recognized to be involved in intrahepatic cholestasis and hepatotoxicity. Since prediction of drug-induced intrahepatic cholestasis is needed in drug discovery research, we developed new methods of in vitro high-speed screening and quantitative structure–activity relationship (QSAR) analysis to investigate the interaction of the human bile salt export pump ABCB11 with chemical entities of interest. This article provides a technical overview of the high-speed screening method and QSAR analysis for the inhibition of human ABCB11.
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