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The use of variable temperature 13 C solid-state MAS NMR and GIPAW DFT calculations to explore the dynamics of diethylcarbamazine citrate
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Venâncio, Tiago, Oliveira, Lyege Magalhaes, Pawlak, Tomasz, Ellena, Javier, Boechat, Nubia and Brown, Steven P. (2019) The use of variable temperature 13 C solid-state MAS NMR and GIPAW DFT calculations to explore the dynamics of diethylcarbamazine citrate. Magnetic Resonance in Chemistry, 57 (5). pp. 200-210. doi:10.1002/mrc.4790 ISSN 0749-1581.
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WRAP-variable-temperature-13-C-solid-state-MAS-NMR-Brown-2018.pdf - Accepted Version - Requires a PDF viewer. Download (1463Kb) | Preview |
Official URL: http://dx.doi.org/10.1002/mrc.4790
Abstract
Experimental 13C solid‐state magic‐angle spinning (MAS) NMR as well as DFT (gauge‐including projector augmented wave) GIPAW calculations were used to probe disorder and local mobility in diethylcarbamazine citrate, (DEC)+(citrate)‐. This compound has been used as the first option drug for the treatment of filariasis, a disease endemic in tropical countries and caused by adult worms of Wuchereria bancrofti, which is transmitted by mosquitoes. We firstly present 2D 13C‐1H dipolar‐coupling mediated heteronuclear correlation spectra recorded at moderate spinning frequency, to explore the intermolecular interaction between DEC and citrate molecules. Secondly, we investigate the dynamic behaviour of (DEC)+(citrate)‐ by varying the temperature and correlating the experimental MAS NMR results with DFT GIPAW calculations that consider two (DEC)+ conformers (in a 70:30 ratio) for crystal structures determined at 293 and 235 K. Solid‐state NMR provides insights on slow exchange dynamics revealing conformational changes involving particularly the diethylcarbamazine ethyl groups.
Item Type: | Journal Article | |||||||||||||||
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Subjects: | Q Science > QD Chemistry R Medicine > RA Public aspects of medicine |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | |||||||||||||||
Library of Congress Subject Headings (LCSH): | Citrates -- Molecular aspects, Filariasis -- Treatment | |||||||||||||||
Journal or Publication Title: | Magnetic Resonance in Chemistry | |||||||||||||||
Publisher: | John Wiley & Sons Ltd. | |||||||||||||||
ISSN: | 0749-1581 | |||||||||||||||
Official Date: | May 2019 | |||||||||||||||
Dates: |
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Volume: | 57 | |||||||||||||||
Number: | 5 | |||||||||||||||
Page Range: | pp. 200-210 | |||||||||||||||
DOI: | 10.1002/mrc.4790 | |||||||||||||||
Status: | Peer Reviewed | |||||||||||||||
Publication Status: | Published | |||||||||||||||
Reuse Statement (publisher, data, author rights): | This is the peer reviewed version of the following article: Venâncio T, Oliveira LM, Pawlak T, Ellena J, Boechat N, Brown SP. The use of variable temperature 13C solid‐state MAS NMR and GIPAW DFT calculations to explore the dynamics of diethylcarbamazine citrate. Magn Reson Chem. 2018. https://doi.org/10.1002/mrc.4790, which has been published in final form at https://doi.org/10.1002/mrc.4790. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions." | |||||||||||||||
Access rights to Published version: | Restricted or Subscription Access | |||||||||||||||
Date of first compliant deposit: | 31 August 2018 | |||||||||||||||
Date of first compliant Open Access: | 16 August 2019 | |||||||||||||||
RIOXX Funder/Project Grant: |
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