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Structure determination of fexofenadine‐α‐cyclodextrin complex by quantitative 2D ROESY analysis and molecular mechanics studies
Author(s) -
Ali Syed Mashhood,
Khan Shania,
Crowyn Gregory
Publication year - 2012
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.3807
Subject(s) - chemistry , fexofenadine , cyclodextrin , intermolecular force , stoichiometry , molecular mechanics , complex formation , proton nmr , titration , aqueous solution , stereochemistry , computational chemistry , molecule , molecular dynamics , chromatography , organic chemistry , inorganic chemistry , medicine , pharmacology
Complexation of fexofenadine with α‐cyclodextrin in aqueous medium was studied. The stoichiometry of the resulting inclusion complex was determined by 1 H NMR titration data. 2D ROESY data provided the evidence of formation of the complex by entry of the phenyl ring into the α‐cyclodextrin cavity probably from wider opening. Determination of relative peak intensities of intermolecular cross‐peaks for the most stable complexes obtained by molecular mechanics (MM2) studies and from 2D ROESY spectral data confirmed the presence of only one complex in solution that has been fully characterized. Copyright © 2012 John Wiley & Sons, Ltd.