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Apigenin cocrystals: from computational pre-screening to physicochemical property characterisation
Makadia, J. Seaton, Colin C. Li, M.
Makadia, J.
Seaton, Colin C.
Li, M.
Publication Date
2023-05
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This document is the Accepted Manuscript version of a Published Work that appeared in final form in Crystal Growth and Design, copyright © 2023 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.cgd.3c00030
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openAccess
Accepted for publication
2023-04
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Abstract
Apigenin (4′,5,7-trihydroxyflavone, APG) has many potential therapeutic benefits; however, its poor aqueous solubility has limited its clinical applications. In this work, a large scale cocrystal screening has been conducted, aiming to discover potential APG cocrystals for enhancement of its solubility and dissolution rate. In order to reduce the number of the experimental screening tests, three computational prescreening tools, i.e., molecular complementarity (MC), hydrogen bond propensity (HBP), and hydrogen bond energy (HBE), were used to provide an initial selection of 47 coformer candidates, leading to the discovery of seven APG cocrystals. Among them, six APG cocrystal structures have been determined by successful growth of single crystals, i.e., apigenin-carbamazepine hydrate 1:1:1 cocrystal, apigenin-1,2-di(pyridin-4-yl)ethane hydrate 1:1:1 cocrystal, apigenin-valerolactam 1:2 cocrystal, apigenin-(dl) proline 1:2 cocrystal, apigenin-(d) proline/(l) proline 1:1 cocrystal. All of the APG cocrystals showed improved dissolution performances with the potential to be formulated into drug products.
Version
Accepted manuscript
Citation
Makadia J, Seaton CC and Li M (2023) Apigenin cocrystals: from computational pre-screening to physicochemical property characterisation. Crystal Growth and Design. 23(5): 3480-3495.
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Article