Abstract – Publication

The use of variable temperature 13C solid-state MAS NMR and GIPAW DFT calculations to explore the dynamics of diethylcarbamazine citrate.
VENANCIO, Tiago; OLIVEIRA, Lyege Magalhaes; PAWLAK, Tomas; ELLENA, Javier; BOECHAT, Nubia; BROWN, Steven P.
Abstract: Experimental 13C 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 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 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.
Magnetic Resonance in Chemistry
v. 57, n. 5, p. 200-2109 - Ano: 2019
Fator de Impacto: 1,776
http://dx.doi.org/10.1002/mrc.4790
    @article={002938681,author = {VENANCIO, Tiago; OLIVEIRA, Lyege Magalhaes; PAWLAK, Tomas; ELLENA, Javier; BOECHAT, Nubia; BROWN, Steven P.},title={The use of variable temperature 13C solid-state MAS NMR and GIPAW DFT calculations to explore the dynamics of diethylcarbamazine citrate},journal={Magnetic Resonance in Chemistry},note={v. 57, n. 5, p. 200-2109},year={2019}}

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