Apigenin Cocrystals: From Computational Prescreening to Physicochemical Property Characterization

Simple item page
dc.cclicenceCC-BY-NCen
dc.contributor.authorMakadia, Jay
dc.contributor.authorSeaton, Colin C.
dc.contributor.authorLi, M.
dc.date.acceptance2023-04-12
dc.date.accessioned2023-04-18T09:34:18Z
dc.date.available2023-04-18T09:34:18Z
dc.date.issued2023-04-12
dc.descriptionThe file attached to this record is the author's final peer reviewed version. The Publisher's final version can be found by following the DOI link.en
dc.description.abstractApigenin (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 pre-screening 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 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 potential to be formulated into drug products.en
dc.funderNo external funderen
dc.identifier.citationMakadia, J., Seaton, CC. and Li, M. (2023) Apigenin Cocrystals: From Computational Prescreening to Physicochemical Property Characterization. Crystal Growth & Design, 23 (5), pp. 3480–3495en
dc.identifier.doihttps://doi.org/10.1021/acs.cgd.3c00030
dc.identifier.urihttps://hdl.handle.net/2086/22697
dc.language.isoenen
dc.peerreviewedYesen
dc.publisherACS Publicationsen
dc.subjectapigeninen
dc.subjectcocrystalen
dc.subjectdissolution performance parameteren
dc.titleApigenin Cocrystals: From Computational Prescreening to Physicochemical Property Characterizationen
dc.typeArticleen

Files

Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
Apigenin_cocrystals correction final.pdf
Size:
2.31 MB
Format:
Adobe Portable Document Format
Description:
accepted paper
Download
License bundle
Now showing 1 - 1 of 1
No Thumbnail Available
Name:
license.txt
Size:
4.2 KB
Format:
Item-specific license agreed upon to submission
Description:
Download

Collections

Leicester School of Pharmacy