Mann, Sarah K., Pham, Tran N., McQueen, Lisa L., Lewandowski, Józef R. and Brown, Steven P. (2020) Revealing intermolecular hydrogen bonding structure and dynamics in a deep eutectic pharmaceutical by magic-angle spinning NMR spectroscopy. Molecular Pharmaceutics, 17 (2). pp. 622-631. doi:10.1021/acs.molpharmaceut.9b01075

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Abstract

Liquid forms of pharmaceuticals (ionic liquids and deep eutectic solvents) offer a number of potential advantages over solid-state drugs; a key question is the role of intermolecular hydrogen bonding interactions in enabling membrane transport. Characterisation is challenging since high sample viscosities, typical of liquid pharmaceutical formulations, hamper the use of conventional solution NMR at ambient temperature. Here, we report the application of magic-angle spinning (MAS) NMR spectroscopy to the deep eutectic pharmaceutical, lidocaine ibuprofen. Using variable temperature MAS NMR, the neat system, at a fixed molar ratio, can be studied over a wide range of temperatures, characterized by changing mobility, using a single experimental setup. Specific intermolecular hydrogen bonding interactions are identified by two-dimensional 1H-1H NOESY and ROESY MAS NMR experiments. Hydrogen-bonding dynamics are quantitatively determined by following the chemical exchange process between the labile protons by means of line-width analysis of variable temperature 1H MAS NMR spectra.

Item Type:	Journal Article
Divisions:	Faculty of Science > Chemistry Faculty of Science > Physics
Journal or Publication Title:	Molecular Pharmaceutics
Publisher:	American Chemical Society
ISSN:	1543-8384
Official Date:	3 February 2020
Dates:	Date Event 3 February 2020 Published 30 December 2019 Available 30 December 2019 Accepted
Date of first compliant deposit:	9 January 2020
Volume:	17
Number:	2
Page Range:	pp. 622-631
DOI:	10.1021/acs.molpharmaceut.9b01075
Status:	Peer Reviewed
Publication Status:	Published
Access rights to Published version:	Restricted or Subscription Access
Related URLs:	Related dataset

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