Molecular Determinants of Ligand Selectivity for the Human Multidrug and Toxin Extruder Proteins MATE1 and MATE2-K

  • Bethzaida Astorga, Sean Ekins, Mark Morales, Stephen H. Wright
  • Journal of Pharmacology and Experimental Therapeutics, March 2012, American Society for Pharmacology & Experimental Therapeutics (ASPET)
  • DOI: 10.1124/jpet.112.191577

Experimental and Computational approaches for MATE1 and MATE2-K

What is it about?

MATEs are transporters involved in organic cation secretion. 59 compounds were evaluated as inhibitors and subsets of these were used to build and test pharmacophores for MATE1. $6 compounds were used to build Bayesian models for both transporters.

Why is it important?

We defined pharmacophores for MATE1 and also suggested we might see differences in the pharmacophore depending on the Substrate probe used e.g. ASP vs MPP.

Perspectives

Dr Sean Ekins
Collaborations in Chemistry

This study represents the first demonstration of predictive computational models for these important transporters. They can be useful for drug discovery and prediction of organic cation secretion.

Read Publication

http://dx.doi.org/10.1124/jpet.112.191577

The following have contributed to this page: Dr Sean Ekins