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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.)

Elucidating the crystal structure of the antimalarial drug (+/-)-mefloquine hydrochloride: a tetragonal hydrated species

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do Prado, Vania Mendes [1] ; Seiceira, Rafael Cardoso [2] ; Pitaluga, Jr., Altivo [2] ; Andrade-Filho, Tarciso [1, 3] ; Alves, Wendel Andrade [1] ; Rocha, Alexandre Reily [4] ; Ferreira, Fabio Furlan [1]
Total Authors: 7
[1] Univ Fed ABC, CCNH, BR-09210580 Santo Andre, SP - Brazil
[2] Coordenacao Desenvolvimento Tecnol Fundacao Oswal, Lab Estudos Estado Solido, BR-22775903 Rio De Janeiro, RJ - Brazil
[3] Univ Fed Para UFPA, Fac Fis, BR-68501970 Maraba, PA - Brazil
[4] Univ Estadual Paulista UNESP, IFT, BR-01140070 Sao Paulo - Brazil
Total Affiliations: 4
Document type: Journal article
Source: JOURNAL OF APPLIED CRYSTALLOGRAPHY; v. 47, n. 4, p. 1380-1386, AUG 2014.
Web of Science Citations: 1

Albeit widely studied, the structure of the antimalarial drug (+/-)-mefloquine hydrochloride is still a controversial issue. A combination of X-ray powder diffraction, theoretical calculations and Fourier transform-infrared spectroscopy is used to unambiguously determine the crystal structure of the molecule in its active pharmaceutical ingredient. It is demonstrated that water is incorporated into the structure, leading to a hydrated form and, most importantly, to significant differences in both structure and bonding. Such changes can lead to significant differences in biological activity. (C) 2014 International Union of Crystallography (AU)

FAPESP's process: 09/15129-3 - Ab initio simulations of electronic transport in disordered nanostructures
Grantee:Alexandre Reily Rocha
Support type: Regular Research Grants
FAPESP's process: 08/10537-3 - Study of crystalline pharmaceuticals polymorphs by X-ray powder diffraction and the Rietveld method
Grantee:Fabio Furlan Ferreira
Support type: Research Grants - Young Investigators Grants
FAPESP's process: 13/02112-0 - Hibrid QM/MM methods applied to electronic transport simulations of graphene: applications to DNA sequencing and protein detection
Grantee:Alexandre Reily Rocha
Support type: Regular Research Grants