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

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 m...

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Bibliographic Details
Published in:Journal of applied crystallography 2014-08, Vol.47 (4), p.1380-1386
Main Authors: Mendes do Prado, Vânia, Cardoso Seiceira, Rafael, Pitaluga Jr, Altivo, Andrade-Filho, Tarciso, Andrade Alves, Wendel, Reily Rocha, Alexandre, Furlan Ferreira, Fabio
Format: Article
Language:English
Subjects:
Antiviral drugs
Bonding
Crystal structure
crystal structure determination
Crystallography
Diffraction
Drugs
Fourier analysis
Fourier transform-infrared spectroscopy
Fourier transforms
hydrated (±)-mefloquine hydrochloride
Hydrochlorides
Malaria
Mathematical analysis
X-ray powder diffraction
X-rays
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Summary: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.
ISSN:1600-5767
0021-8898
1600-5767
DOI:10.1107/S160057671401303X