Quantitative NTCP pharmacophore and lack of association between DILI and NTCP Inhibition

  • Zhongqi Dong, Sean Ekins, James E. Polli
  • European Journal of Pharmaceutical Sciences, January 2015, Elsevier
  • DOI: 10.1016/j.ejps.2014.09.005

Quantitative NTCP pharmacophore

What is it about?

We developed a quantitative pharmacophore for NTCP inhibitors. We also tried to look at which compounds were associated with drug induced liver injury -DILI. We collated 94 compounds and found them equally distributed suggesting no relationship between NTCP inhibition and DILI risk.

Why is it important?

Inhibiting NTCP may prevent Hepatitis B uptake. We also list the biggest dataset of inhibitors tested to this point in time. Curating the DILI data is also potentially useful in the light of interest in understanding this toxicity. Seperating DILI from NTCP inhibition suggests that treatments for Hepatitis B via inhibition of NTCP may be feasible.

Perspectives

Dr Sean Ekins
Collaborations in Chemistry

A project with clinical implications. The model could be used to prioritize additional compounds (FDA drugs and novel compounds) for testing. Validation of this model suggests it may have utility.

Read Publication

http://dx.doi.org/10.1016/j.ejps.2014.09.005

The following have contributed to this page: Dr Sean Ekins