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(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

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Author(s):
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
Affiliation:
[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
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. (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 Opportunities: 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 Opportunities: Scholarships abroad - Research