Elsevier, Bioorganic and Medicinal Chemistry Letters, 8(13), p. 1469-1474, 2003
DOI: 10.1016/s0960-894x(03)00166-5
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The program GRID was used to design potential inhibitors of human L-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.