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

• DOI: 10.1021/acschembio.5b00151
• Publication Date: 2015-04-28T19:36:18Z
• Authors: Jindřich Fanfrlík; Francesc X. Ruiz; Aneta Kadlčíková; Jan Řezáč; Alexandra Cousido...; André Mitschler; Susanta Haldar; Martin Lepšík; Michal H. Kolář; Pavel Majer; Alberto D. Podjarny; Pavel Hobza
• Keywords: Halogen bond; Non-covalent interactions

The effect of halogen-to-hydrogen bond substitution on the binding energetics and biological activity a human aldose reductase inhibitor has been studied using X-ray crystallography, IC50 measurements, advanced free energy calculations, simulations. replacement Br or I atoms by an amine (NH2) group not induced changes in original geometry complex, which made it possible to study isolated features selected noncovalent interactions biomolecular complex.