Journal
JOURNAL OF CHROMATOGRAPHY A
Volume 1193, Issue 1-2, Pages 164-171Publisher
ELSEVIER
DOI: 10.1016/j.chroma.2008.04.008
Keywords
NMR; molecular modeling study; linezolid
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NMR study and molecular modeling were performed to improve the level of understanding of the chiral recognition process occurring between linezolid and anionic single-isomer cyclodextrin-heptakis(2,3-diacetyl-6-sulfato)-beta-cyclodextrin (HDAS-P-CD). NMR spectrometry allowed to estimate the stoichiometry of the complexes between HDAS-P-CD and S- or R-linezolid and to determine the binding constants. The 1:1 complex stoichiometry was detected in millimolar concentrations and the mode of binding was proposed. The binding constants K-a of the complexes were of the order of 30-80 M-1. Molecular dynamic simulations of 40 ns for four complexes and calculations of binding free energies were performed. These calculations allowed determining the mode of binding of linezolid to HDAS-beta-CD and explaining the binding enantioselectivity. (c) 2008 Elsevier B.V. All rights reserved.
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