Journal
INTERNATIONAL JOURNAL OF PHARMACEUTICS
Volume 540, Issue 1-2, Pages 185-193Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.ijpharm.2018.01.044
Keywords
Computational prediction; Solubility; Solid state; Intestinal fluid; Quantitative structure property relationships; Molecular dynamics simulations
Categories
Funding
- European Research Council [638965]
- European Research Council (ERC) [638965] Funding Source: European Research Council (ERC)
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In this review we will discuss recent advances in computational prediction of solubility in water-based solvents. Our focus is set on recent advances in predictions of biorelevant solubility in media mimicking the human intestinal fluids and on new methods to predict the thermodynamic cycle rather than prediction of solubility in pure water through quantitative structure property relationships (QSPR). While the literature is rich in QSPR models for both solubility and melting point, a physicochemical property strongly linked to the solubility, recent advances in the modelling of these properties make use of theory and computational simulations to better predict these properties or processes involved therein (e.g. solid state crystal lattice packing, dissociation of molecules from the lattice and solvation). This review serves to provide an update on these new approaches and how they can be used to more accurately predict solubility, and also importantly, inform us on molecular interactions and processes occurring during drug dissolution and solubilisation.
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