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The Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase Inhibition
- 1.0446643 - ÚOCHB 2016 RIV US eng J - Journal Article
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
R&D Projects: GA ČR GBP208/12/G016
Grant - others:GA MŠk(CZ) ED2.1.00/03.0058
Program: ED
Institutional support: RVO:61388963
Keywords : drug desing * sigma-holes * binding
Subject RIV: CE - Biochemistry
Impact factor: 5.090, year: 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.
Permanent Link: http://hdl.handle.net/11104/0248641
Number of the records: 1