Prediction of dissolution behavior of carbamazepine-saccharin co-crystal using molecular modelling technique: article / Nur Shahida Shahidan…[et al.]

The carbamazepine-saccharin (CBZ-SAC) co-crystal has poor bioavailability in pharmaceutical industry. To treat the issue to improve the bioavailability, the development of the co-crystal has been developed. To investigate the dissolution rate of co-crystal, simulation software has been used. In this study, the dissolution behavior of CBZ-SAC in ethanol was investigated using dynamic simulation by considering the transport properties of both co-crystal and solvent. In analyzing mean square displacement (MSD), high diffusion coefficient is obtained when solvent mobility increases and thus, the dissolution rate become higher. The rank of the diffusion coefficient by each facet are as follows: (0 0 1)> (1 1 -1)> (1 0 -1)> (0 1 0)> (1 0 0). In analyzing the radial distribution function (RDF) of CBZ-SAC in ethanol solution on 5 facets showed that each facet has different molecular interactions due to detachment of molecules from its crystal lattice of the respective facets. High intensity g (r) lead to higher dissolution rate as co-crystal molecules attracted to the solvent molecules.