Theoretical study on physicochemical and geometrical properties of Doxorubicin and its different carriers such as PEG-FOL and PEO-b-PCL

S. Bagheria*, E. Taghizadeha a

Abstract

The physicochemical properties of Doxorubicin - PEO-b-PCL (Doxorubicin conjugated to poly(ethylene oxide)-block-Poly(epsilon-caprolactone)) and Doxorubicin–PEG–FOL( Doxorubicin conjugated to polyethylene glycol–folate) have been estimated using Density functional Theory (DFT) and Hartree Fock(HF) calculations.In this report some geometrical parameters of DOX-PEO-b-PCL complex of the conjugated complex and DOX–PEG–FOL complex of the conjugated complex were investigated using computational methods and physicochemical properties such as Gibbs free energy of solvation (
G solvation),binding energy, partition coefficient, and Dipole Moment (DM) of complexes were investigated . Our results indicate that water-solubility of Doxorubicin–PEG-FOL is higher than that of Doxorubicin .