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Taming the dynamics in a pharmaceutical by cocrystallization : investigating the impact of the coformer by solid-state NMR

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Szell, Patrick M. J., Lewandowski, Józef R., Blade, Helen, Hughes, Leslie P., Nilsson Lill, Sten O. and Brown, Steven P. (2021) Taming the dynamics in a pharmaceutical by cocrystallization : investigating the impact of the coformer by solid-state NMR. CrystEngComm, 23 (39). pp. 6859-6870. doi:10.1039/D1CE01084K ISSN 1466-8033.

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Official URL: http://dx.doi.org/10.1039/D1CE01084K

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Abstract

Pharmaceuticals in their crystalline state may display a range of dynamics that can affect their physicochemical properties and chemical stability. With pharmaceutical cocrystals continuing to gain attention, there is an opportunity to investigate how the dynamics are changing in these new solid forms. Here, we investigate the dynamics in efavirenz, an anti-HIV drug, and a series of its cocrystals using a combination of DFT calculations and solid-state magic-angle spinning (MAS) NMR spectroscopy. We show that the crystalline form of efavirenz has a highly dynamic cyclopropyl group, and displays additional rocking motion. In contrast, the dynamics in the efavirenz cocrystals appear to be tamed, with the cyclopropyl group in the (efavirenz)(L-proline) cocrystal being the most constrained, and these constraints originating from a more favourable crystal packing in the cocrystals.

Item Type: Journal Article
Subjects: Q Science > QD Chemistry
R Medicine > RS Pharmacy and materia medica
Divisions: Faculty of Science, Engineering and Medicine > Science > Chemistry
Faculty of Science, Engineering and Medicine > Science > Physics
Library of Congress Subject Headings (LCSH): Pharmaceutical chemistry, Solid state chemistry, Crystallography, Nuclear magnetic resonance spectroscopy, Drugs -- Analysis
Journal or Publication Title: CrystEngComm
Publisher: Royal Society of Chemistry
ISSN: 1466-8033
Official Date: 21 October 2021
Dates:
DateEvent
21 October 2021Published
2 September 2021Available
24 August 2021Accepted
Volume: 23
Number: 39
Page Range: pp. 6859-6870
DOI: 10.1039/D1CE01084K
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Open Access (Creative Commons)
Date of first compliant deposit: 14 September 2021
Date of first compliant Open Access: 16 September 2021
RIOXX Funder/Project Grant:
Project/Grant IDRIOXX Funder NameFunder ID
KTP11570Innovate UKhttp://dx.doi.org/10.13039/501100006041
KTP11570AstraZenecahttp://dx.doi.org/10.13039/100004325
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