Journal Article

FZJ-2016-01548

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png The Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase Inhibition

Fanfrlík, J. (Corresponding author) ; Ruiz, F. X. ; Kadlčíková, A. ; Řezáč, J. ; Cousido-Siah, A. ; Mitschler, A. ; Haldar, S. ; Lepšík, M. ; Kolář, M. H.FZJ* ; Majer, P. ; Podjarny, A. D. (Corresponding author) ; Hobza, P.

2015
Soc. Washington, DC

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Please use a persistent id in citations: doi:10.1021/acschembio.5b00151

Abstract: 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.

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Contributing Institute(s):

1. Computational Biomedicine (IAS-5)
2. Computational Biomedicine (INM-9)

Research Program(s):

1. 574 - Theory, modelling and simulation (POF3-574) (POF3-574)

Appears in the scientific report 2016

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Database coverage:
; BIOSIS Previews ; Current Contents - Life Sciences ; IF >= 5 ; JCR ; NCBI Molecular Biology Database ; No Authors Fulltext ; SCOPUS ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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