Exploring the Cocrystal Landscape of Posaconazole by Combining High-Throughput Screening Experimentation with Computational Chemistry.
Journal
Crystal growth & design
ISSN: 1528-7483
Titre abrégé: Cryst Growth Des
Pays: United States
ID NLM: 101261892
Informations de publication
Date de publication:
01 Feb 2023
01 Feb 2023
Historique:
received:
23
09
2022
revised:
05
12
2022
entrez:
7
2
2023
pubmed:
8
2
2023
medline:
8
2
2023
Statut:
epublish
Résumé
The development of multicomponent crystal forms, such as cocrystals, represents a means to enhance the dissolution and absorption properties of poorly water-soluble drug compounds. However, the successful discovery of new pharmaceutical cocrystals remains a time- and resource-consuming process. This study proposes the use of a combined computational-experimental high-throughput approach as a tool to accelerate and improve the efficiency of cocrystal screening exemplified by posaconazole. First, we employed the COSMOquick software to preselect and rank cocrystal candidates (coformers). Second, high-throughput crystallization experiments (HTCS) were conducted on the selected coformers. The HTCS results were successfully reproduced by liquid-assisted grinding and reaction crystallization, ultimately leading to the synthesis of thirteen new posaconazole cocrystals (7 anhydrous, 5 hydrates, and 1 solvate). The posaconazole cocrystals were characterized by PXRD,
Identifiants
pubmed: 36747574
doi: 10.1021/acs.cgd.2c01072
pmc: PMC9896487
doi:
Types de publication
Journal Article
Langues
eng
Pagination
842-852Informations de copyright
© 2022 The Authors. Published by American Chemical Society.
Déclaration de conflit d'intérêts
The authors declare no competing financial interest.
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