Theoretical Study on Physicochemical and Geometrical Properties of Doxorubicin-PEG-FOL Nanoparticles and Daunorubicin-PEG-FOL Nanoparticles

The physicochemical properties of Doxorubicin–PEG–FOL and Daunorubicin-PEG-FOL ( Doxorubicin and Daunorubicin conjugated to polyethylene glycol–folate nanoparticles) have been estimated using Density functional Theory (DFT) and Hartree Fock(HF) calculations.In this report some geometrical parameters of Doxorubicin-PEG-FOL complex of the conjugated complex and Daunorubicin–PEG–FOL complex of the conjugated complex were investigated using computational methods and physicochemical properties such as Gibbs free energy of solvation (ΔGsolvation),binding energy, partition coefficient, and Dipole Moment (DM) of complexes were investigated. Our results indicate that water-solubility of Doxorubicin–PEG-FOL and Daunorubicin–PEG–FOL are higher than that of Doxorubicin and Daunorubicin.