Adsorption of melphalan anticancer drug on the surface of boron nitride cage (B۱۲N۱۲): A comprehensive DFT study

In this study, boron nitride cage (B۱۲N۱۲) adsorption with Melphalan anticancer agent in solvent phase (water) was studied using the density function theory (DFT) method. First, the structure of the Melphalan, B۱۲N۱۲ and their derivatives were geometrically optimized in two different configurations, with a base set of ۶-۳۱G* and hybrid B۳LYP 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 B۱۲N۱۲ is intense, spontaneous, one-way and non-equilibrium. The effect of temperature was studied as well. The results proved that at K ۳۰۵.۱۵ the highest efficiency was achieved.

کلیدواژه ها:

Boron nitride cage ، Density functional theory ، Adsorption ، Melphalan ، Detection