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231225s2019 xx |||||o 00| ||eng c |
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|a 10.1002/mrc.4790
|2 doi
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|a pubmed24n0958.xml
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|a (DE-627)NLM287531074
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|a (NLM)30114322
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|a DE-627
|b ger
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|e rakwb
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|a eng
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|a Venâncio, Tiago
|e verfasserin
|4 aut
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|a 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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|c 2019
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Completed 18.09.2019
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|a Date Revised 18.09.2019
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2018 John Wiley & Sons, Ltd.
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|a Experimental 13 C solid-state magic-angle spinning (MAS) Nuclear Magnetic Resonance (NMR) as well as Density-Functional Theory (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 13 C─1 H 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 behavior 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 DEC ethyl groups
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a DFT GIPAW calculations
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|a NMR crystallography
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|a chemical shifts
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|a diethylcarbamazine citrate
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|a dynamics
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|a Oliveira, Lyege Magalhaes
|e verfasserin
|4 aut
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|a Pawlak, Tomasz
|e verfasserin
|4 aut
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|a Ellena, Javier
|e verfasserin
|4 aut
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|a Boechat, Nubia
|e verfasserin
|4 aut
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|a Brown, Steven P
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Magnetic resonance in chemistry : MRC
|d 1985
|g 57(2019), 5 vom: 11. Mai, Seite 200-210
|w (DE-627)NLM098179667
|x 1097-458X
|7 nnns
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| 773 |
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|g volume:57
|g year:2019
|g number:5
|g day:11
|g month:05
|g pages:200-210
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|u http://dx.doi.org/10.1002/mrc.4790
|3 Volltext
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