| Texto completo | |
| Autor(es): |
Venancio, Tiago
[1, 2]
;
Oliveira, Lyege Magalhaes
[2]
;
Pawlak, Tomasz
[1, 3]
;
Ellena, Javier
[4]
;
Boechat, Nubia
[5]
;
Brown, Steven P.
[1]
Número total de Autores: 6
|
| Afiliação do(s) autor(es): | [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
Número total de Afiliações: 5
|
| Tipo de documento: | Artigo Científico |
| Fonte: | Magnetic Resonance in Chemistry; v. 57, n. 5, p. 200-210, MAY 2019. |
| Citações Web of Science: | 1 |
| Resumo | |
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) | |
| Processo FAPESP: | 09/13860-2 - Aplicação da ressonância magnética nuclear no estado sólido aliada a ferramentas quimiométricas na caracterização de polimorfismo em fármacos |
| Beneficiário: | Tiago Venancio |
| Modalidade de apoio: | Auxílio à Pesquisa - Regular |
| Processo FAPESP: | 15/21708-7 - Caracterização de complexos supramoleculares de sólidos farmacêuticos por Ressonância Magnética Nuclear no estado sólido e abordagens computacionais |
| Beneficiário: | Tiago Venancio |
| Modalidade de apoio: | Bolsas no Exterior - Pesquisa |