(466g) Rational Pharmaceutical Cocrystallization

Cocrystal formulation plays a crucial role in Pharmaceutical industry by allowing modification of dissolution rate, degree of supersaturation and bioavailability of non-ionizable poor water-soluble drugs; as well as improved chemical and physical stabilities of intermediates and APIs. Since experimental cocrystal screening may be time and cost consuming, various computational approaches were recently proposed for a rational coformer selection to guide screening experiments.^2,3 An overview of the virtual coformer screening approaches will be presented outlying advantages and limitations of each of the methods. A limited number of examples of in silico screening applications will be discussed.

References

1.  Thakuria, R.; Delori, A.; Jones, W.; Lipert, M.P.; Roy, L.; Rodriguez-Hornedo, N. Int. J. Pharm. 2013, 453, 101– 125.

2. Desiraj G.R. Angew Chem. Int. Ed. Engl. 1995, 34, 2311–2327; Mohammad, M.A.; Alhalaweh, A.; Velaga, S.P. Int J Pharm 2011, 407, 63–71; Musumeci, D., Hunter, C.A.; Prohens, R.; Scuderi, S.; McCabe, J.F. Chem. Sci. 2011, 2, 883–890;  Wood, P. A.; Feeder, N.; Furlow, M.; Galek, P. T.; Groom, C. R.; Pidcock, E., CrystEngComm 2014, 16, 5839-5848; Abramov, Y.A.; Loschen, C.; Klamt, A. J. Pharm. Sci., 2012, 101, 3687-3697.

3. Abramov, Y.A., Ed. Computational Pharmaceutical Solid State Chemistry, John Wiley & Sons, 2016.