Adsorption of Cyclophosphamide Derivatives on the Surface of Fullerene C60 Nanocage

The physical sorption of two cyclophosphamide drug derivatives with formula [NH(CH2)3O]P(O)(N[(CH2)xX]2) where x = 2, X = F (1) and Cl (2) on the surface of fullerene C60 was studied using density functional theory (DFT) at B3LYP level. The most negative binding energies obtained using the B3LYP approach and corrected for geometrical BSSE and dispersion energies (gCP-D3-ΔEbinding). The dipole moments of isolated drugs were obtained close to those of their complexes with C60 (~4.0–5.5 Debye) indicating their hydrophililic nature that is an appropriate property appealing for drug delivery in biological media. The adsorption of all drugs on the surface of fullerene was endergonic with all of the ΔGadsorption > 0. The ΔHadsorption values were negative for the complexes indicating their exothermic adsorption nature

Keywords:

DFT calculation , cyclophosphamide drug , fullerene C60 , geometrical BSSE