TY  - JOUR
AU  - Fanfrlík, Jindřich
AU  - Ruiz, Francesc X.
AU  - Kadlčíková, Aneta
AU  - Řezáč, Jan
AU  - Cousido-Siah, Alexandra
AU  - Mitschler, André
AU  - Haldar, Susanta
AU  - Lepšík, Martin
AU  - Kolář, Michal H.
AU  - Majer, Pavel
AU  - Podjarny, Alberto D.
AU  - Hobza, Pavel
TI  - The Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase Inhibition
JO  - ACS chemical biology
VL  - 10
IS  - 7
SN  - 1554-8937
CY  - Washington, DC
PB  - Soc.
M1  - FZJ-2016-01548
SP  - 1637 - 1642
PY  - 2015
AB  - 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 original geometry of the complex, which made it possible to study the isolated features of selected noncovalent interactions in a biomolecular complex.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000358395300009
C6  - pmid:25919404
DO  - DOI:10.1021/acschembio.5b00151
UR  - https://juser.fz-juelich.de/record/281886
ER  -