Intercalation of the anticancer drug lenalidomide into montmorillonite for bioavailability improvement: a computational study

In this work, the method is aimed to explore this research at the atomic and molecular level by using computational modelling methods including INTERFACE FF and other FF along with quantum mechanical calculations (Dmol³ and CASTEP) of 3-D periodical systems applying periodical boundary conditions. Models of the isolated molecule and two polymorphs of the crystal structures, with the model of bulk water and LEN intercalated in the MNT model, have been considered. An analysis of the intermolecular interactions is accomplished.