Adsorption of melphalan anticancer drug on the surface of boron nitride cage (B12N12): A comprehensive DFT study

In this study, boron nitride cage (B12N12) adsorption with Melphalan anticancer agent in solvent phase (water) was studied using the density function theory (DFT) method. First, the structure of the Melphalan, B12N12 and their derivatives were geometrically optimized in two different configurations, with a base set of 6-31G* and hybrid B3LYP functions. Then, IR calculations, frontier molecule orbital (FMO) studies, and molecular orbital analysis were performed. In addition, thermodynamic parameters including, Gibbs free energy (ΔGad) and enthalpy (ΔHad) variations indicated that the adsorption of Melphalan with B12N12 is intense, spontaneous, one-way and non-equilibrium. The effect of temperature was studied as well. The results proved that at K 305.15 the highest efficiency was achieved.