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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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.

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