Structure-based design of inhibitors of human -xylulose reductase modelled into the active site of the enzyme

The program GRID was used to design potential inhibitors of human -xylulose reductase based on a model of the holoenzyme in complex with n-butyric acid. The inclusion of phosphate or carboxylate functional groups in the ligand suggested an increase in the net binding energy of the complex up to 2.8- and 4.0-fold, respectively. This study may be useful in the development of potent and specific inhibitors of the enzyme.