Počet záznamů: 1
The Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase Inhibition
- 1.0446643 - ÚOCHB 2016 RIV US eng J - Článek v odborném periodiku
Fanfrlík, Jindřich - Ruiz, F. X. - Kadlčíková, Aneta - Řezáč, Jan - Cousido-Siah, A. - Mitschler, A. - Haldar, Susanta - Lepšík, Martin - Kolář, Michal H. - Majer, Pavel - Podjarny, A. D. - Hobza, Pavel
The Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase Inhibition.
ACS Chemical Biology. Roč. 10, č. 7 (2015), s. 1637-1642. ISSN 1554-8929. E-ISSN 1554-8937
Grant CEP: GA ČR GBP208/12/G016
Grant ostatní: GA MŠk(CZ) ED2.1.00/03.0058
Program: ED
Institucionální podpora: RVO:61388963
Klíčová slova: drug desing * sigma-holes * binding
Kód oboru RIV: CE - Biochemie
Impakt faktor: 5.090, rok: 2015
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.
Trvalý link: http://hdl.handle.net/11104/0248641
Počet záznamů: 1