Static and dynamic interactions between GALK enzyme and known inhibitors: Guidelines to design new drugs for galactosemic patients

In this work, we applied static and dynamics simulations to analyze the interactions between GALK and its potential inhibitors, while taking into account the temporal evolution of the complexes. The collected data allowed us to identify the most important and persistent anchoring points of the known active site and of the newly identified secondary cavity. These data will be of use to increase the specificity and the affinity of a new generation of GALK inhibitors. (C) 2013 Elsevier Masson SAS. All rights reserved.