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Comparing and Quantifying the Efficiency of Cocrystal Screening Methods for Praziquantel
[Image: see text] Pharmaceutical cocrystals are highly interesting due to their effect on physicochemical properties and their role in separation technologies, particularly for chiral molecules. Detection of new cocrystals is a challenge, and robust screening methods are required. As numerous techni...
Autores principales: | , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2022
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9460446/ https://www.ncbi.nlm.nih.gov/pubmed/36097547 http://dx.doi.org/10.1021/acs.cgd.2c00615 |
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author | Charpentier, Maxime D. Devogelaer, Jan-Joris Tijink, Arnoud Meekes, Hugo Tinnemans, Paul Vlieg, Elias de Gelder, René Johnston, Karen ter Horst, Joop H. |
author_facet | Charpentier, Maxime D. Devogelaer, Jan-Joris Tijink, Arnoud Meekes, Hugo Tinnemans, Paul Vlieg, Elias de Gelder, René Johnston, Karen ter Horst, Joop H. |
author_sort | Charpentier, Maxime D. |
collection | PubMed |
description | [Image: see text] Pharmaceutical cocrystals are highly interesting due to their effect on physicochemical properties and their role in separation technologies, particularly for chiral molecules. Detection of new cocrystals is a challenge, and robust screening methods are required. As numerous techniques exist that differ in their crystallization mechanisms, their efficiencies depend on the coformers investigated. The most important parameters characterizing the methods are the (a) screenable coformer fraction, (b) coformer success rate, (c) ability to give several cocrystals per successful coformer, (d) identification of new stable phases, and (e) experimental convenience. Based on these parameters, we compare and quantify the performance of three methods: liquid-assisted grinding, solvent evaporation, and saturation temperature measurements of mixtures. These methods were used to screen 30 molecules, predicted by a network-based link prediction algorithm (described in Cryst. Growth Des. 2021,21(6), 3428–3437) as potential coformers for the target molecule praziquantel. The solvent evaporation method presented more drawbacks than advantages, liquid-assisted grinding emerged as the most successful and the quickest, while saturation temperature measurements provided equally good results in a slower route yielding additional solubility information relevant for future screenings, single-crystal growth, and cocrystal production processes. Seventeen cocrystals were found, with 14 showing stability and 12 structures resolved. |
format | Online Article Text |
id | pubmed-9460446 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-94604462022-09-10 Comparing and Quantifying the Efficiency of Cocrystal Screening Methods for Praziquantel Charpentier, Maxime D. Devogelaer, Jan-Joris Tijink, Arnoud Meekes, Hugo Tinnemans, Paul Vlieg, Elias de Gelder, René Johnston, Karen ter Horst, Joop H. Cryst Growth Des [Image: see text] Pharmaceutical cocrystals are highly interesting due to their effect on physicochemical properties and their role in separation technologies, particularly for chiral molecules. Detection of new cocrystals is a challenge, and robust screening methods are required. As numerous techniques exist that differ in their crystallization mechanisms, their efficiencies depend on the coformers investigated. The most important parameters characterizing the methods are the (a) screenable coformer fraction, (b) coformer success rate, (c) ability to give several cocrystals per successful coformer, (d) identification of new stable phases, and (e) experimental convenience. Based on these parameters, we compare and quantify the performance of three methods: liquid-assisted grinding, solvent evaporation, and saturation temperature measurements of mixtures. These methods were used to screen 30 molecules, predicted by a network-based link prediction algorithm (described in Cryst. Growth Des. 2021,21(6), 3428–3437) as potential coformers for the target molecule praziquantel. The solvent evaporation method presented more drawbacks than advantages, liquid-assisted grinding emerged as the most successful and the quickest, while saturation temperature measurements provided equally good results in a slower route yielding additional solubility information relevant for future screenings, single-crystal growth, and cocrystal production processes. Seventeen cocrystals were found, with 14 showing stability and 12 structures resolved. American Chemical Society 2022-08-25 2022-09-07 /pmc/articles/PMC9460446/ /pubmed/36097547 http://dx.doi.org/10.1021/acs.cgd.2c00615 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Charpentier, Maxime D. Devogelaer, Jan-Joris Tijink, Arnoud Meekes, Hugo Tinnemans, Paul Vlieg, Elias de Gelder, René Johnston, Karen ter Horst, Joop H. Comparing and Quantifying the Efficiency of Cocrystal Screening Methods for Praziquantel |
title | Comparing and Quantifying
the Efficiency of Cocrystal
Screening Methods for Praziquantel |
title_full | Comparing and Quantifying
the Efficiency of Cocrystal
Screening Methods for Praziquantel |
title_fullStr | Comparing and Quantifying
the Efficiency of Cocrystal
Screening Methods for Praziquantel |
title_full_unstemmed | Comparing and Quantifying
the Efficiency of Cocrystal
Screening Methods for Praziquantel |
title_short | Comparing and Quantifying
the Efficiency of Cocrystal
Screening Methods for Praziquantel |
title_sort | comparing and quantifying
the efficiency of cocrystal
screening methods for praziquantel |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9460446/ https://www.ncbi.nlm.nih.gov/pubmed/36097547 http://dx.doi.org/10.1021/acs.cgd.2c00615 |
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