The Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase Inhibition.


The effect of halogen-to-hydrogen bond substitution on the binding energetics and biological activity of a human aldose reductase inhibitor has been studied using X-ray crystallography, IC50 measurements, advanced binding free energy calculations, and simulations. The replacement of Br or I atoms by an amine (NH2) group has not induced changes in the… (More)
DOI: 10.1021/acschembio.5b00151


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