Applicability of phenolic acids as effective enhancers of cocrystals solubility of methylxanthines - Publikacja - MOST Wiedzy

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Applicability of phenolic acids as effective enhancers of cocrystals solubility of methylxanthines

Abstrakt

Applicability of phenolic acids as potential cocrystal formers for methylxanthine derivatives was analyzed both in terms of cocrystallization probabilities and solubility advantage. The cocrystal formation abilities were evaluated using mixing enthalpy estimated within the conductor like screening model for real solvents (COSMO-RS) framework. The solubility improvement of potential cocrystals was estimated by formulation of the model relating experimental values to predicted solubilities. This enabled for ranking of potential cocrystals formers according to their solubility enhancement potential. According to the calculation results, a highly linear relationship (R2 = 0.989) was found between estimated theophylline and caffeine cocrystal solubility values. It has been found that many phenolic acids, especially ones with several hydroxyl groups attached to phenyl ring, are the most promising candidates for cocrystallization with caffeine or theophylline. Experimental verification of the proposed protocol for caffeine and theophylline resulted in eight new molecular complexes, which were synthesized via a mechanochemical approach. All new solids were characterized using powder X-ray diffractometry and Fourier transform infrared spectroscopy combined with a attenuated total reflection technique.

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Informacje szczegółowe

Kategoria:
Publikacja w czasopiśmie
Typ:
Publikacja w czasopiśmie
Opublikowano w:
CRYSTAL GROWTH & DESIGN nr 17, wydanie 4, strony 2186 - 2186,
ISSN: 1528-7483
Rok wydania:
2017
DOI:
Cyfrowy identyfikator dokumentu elektronicznego (otwiera się w nowej karcie) 10.1021/acs.cgd.7b00121
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