Advanced search
Start date
(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

The use of variable temperature C-13 solid-state MAS NMR and GIPAW DFT calculations to explore the dynamics of diethylcarbamazine citrate

Full text
Venancio, Tiago [1, 2] ; Oliveira, Lyege Magalhaes [2] ; Pawlak, Tomasz [1, 3] ; Ellena, Javier [4] ; Boechat, Nubia [5] ; Brown, Steven P. [1]
Total Authors: 6
[1] Univ Warwick, Dept Phys, Coventry, W Midlands - England
[2] Univ Fed Sao Carlos, Dept Quim, Rodovia Washington Luis, Km 235, BR-13565905 Sao Carlos, SP - Brazil
[3] Polish Acad Sci, Ctr Mol & Macromol Studies, Lodz - Poland
[4] Univ Sao Paulo, Inst Fis Sao Carlos, Sao Carlos, SP - Brazil
[5] Fundacao Oswaldo Cruz FioCruz, Inst Tecnol Farmacos FarManguinhos, Rio De Janeiro, RJ - Brazil
Total Affiliations: 5
Document type: Journal article
Source: Magnetic Resonance in Chemistry; v. 57, n. 5, p. 200-210, MAY 2019.
Web of Science Citations: 1

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. (AU)

FAPESP's process: 09/13860-2 - Application of solid state nuclear magnetic resonance and chemometric tools to the characterization of polimorphism in drugs
Grantee:Tiago Venancio
Support type: Regular Research Grants
FAPESP's process: 15/21708-7 - Characterization of supramolecular complexes of pharmaceutical solids by solid state NMR and computational approaches
Grantee:Tiago Venancio
Support type: Scholarships abroad - Research