1 research outputs found
Apigenin Cocrystals: From Computational Prescreening to Physicochemical Property Characterization
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