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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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WRAP-taming-dynamics-pharmaceutical-cocrystallization-Brown-2021.pdf - Published Version - Requires a PDF viewer. Available under License Creative Commons Attribution. Download (3713Kb) | Preview |
Official URL: http://dx.doi.org/10.1039/D1CE01084K
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 | |||||||||
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| Subjects: | Q Science > QD Chemistry R Medicine > RS Pharmacy and materia medica |
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| Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Physics |
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| 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: |
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| 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: |
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