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Data for The use of variable temperature 13C 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. (2018) Data for The use of variable temperature 13C solid‐state MAS NMR and GIPAW DFT calculations to explore the dynamics of diethylcarbamazine citrate. [Dataset]
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readme_DECCIT_MRC.docx - Supplemental Material Available under License Creative Commons Attribution 4.0. Download (16Kb) |
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Archive (ZIP) (Experimental data as reported in MRC 2018 (Figs 1, 2, 3 and 4))
wrap-files_MRC.zip - Published Version Available under License Creative Commons Attribution 4.0. Download (119Mb) |
Official URL: http://wrap.warwick.ac.uk/107828
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: | Dataset | |||||||||||||||
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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 | |||||||||||||||
Type of Data: | Experimental NMR data and calcultations | |||||||||||||||
Library of Congress Subject Headings (LCSH): | Citrates -- Molecular aspects, Filariasis -- Treatment | |||||||||||||||
Publisher: | University of Warwick, Department of Physics | |||||||||||||||
Official Date: | 31 August 2018 | |||||||||||||||
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Status: | Not Peer Reviewed | |||||||||||||||
Publication Status: | Published | |||||||||||||||
Media of Output (format): | File, .txt .png .par .temp .ased .info | |||||||||||||||
Access rights to Published version: | Open Access (Creative Commons) | |||||||||||||||
Copyright Holders: | University of Warwick | |||||||||||||||
Description: | The names of all raw data files from the solid-state NMR measurements and different calculations are presented: 1. Raw files for the solid-state NMR experiments as recorded by Tiago Venâncio. 2. For the calculations, the initial CIF file, the CIF file after geometry optimization and the magres-file for the full crystal structure. All calculations were run by Tiago Venâncio and Tomasz Pawlak. |
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Date of first compliant deposit: | 31 August 2018 | |||||||||||||||
Date of first compliant Open Access: | 31 August 2018 | |||||||||||||||
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