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

Abstract

In this study, boron nitride cage (B₁₂N₁₂<strong>) </strong>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 (ΔG_ad) and enthalpy (ΔH_ad) 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.