In silico identification of potential cholestasis-inducing agents via modeling of Na(+)-dependent taurocholate cotransporting polypeptide substrate specificity.

@article{Greupink2012InSI,
  title={In silico identification of potential cholestasis-inducing agents via modeling of Na(+)-dependent taurocholate cotransporting polypeptide substrate specificity.},
  author={Rick Greupink and Sander B. Nabuurs and Barbara Zarzycka and Vivienne G M Verweij and Mario Monshouwer and Maarten Thomas Huisman and Frans G. M. Russel},
  journal={Toxicological sciences : an official journal of the Society of Toxicology},
  year={2012},
  volume={129 1},
  pages={35-48}
}
Na(+)-dependent taurocholate cotransporting polypeptide (NTCP, SLC10A1) is the main transporter facilitating the hepatic uptake of bile acids from the circulation. Consequently, the interaction of xenobiotics, including therapeutic drugs, with the bile acid binding pocket of NTCP could lead to impairment of hepatic bile acid uptake. We pursued a 3D-pharmacophore approach to model the NTCP substrate and inhibitor specificity and investigated whether it is possible to identify compounds with… CONTINUE READING