Doxorubicin is a drug used in cancer chemotherapy. It is an anthracycline antibiotic and it is commonly used in the treatment of a wide range of cancers.The physicochemical properties of Doxorubicin–PLGA-PEG(doxorubicin-conjugated poly (DL-lactic-co-glycolic acid) (PLGA) and polyethyleneglycol (PEG)) and Doxorubicin–PLGA (poly(DL-lactic-co-glycolic acid)) have been estimated using Density functional Theory (DFT) and Hartree Fock(HF) calculations.In this report some geometrical parameters of DOX-PLGA-PEG complex of the conjugated complex and Doxorubicin–PLGA complex of the conjugated complex were investigated using computational methods and physicochemical properties such as Gibbs free energy of solvation (
Gsolvation),binding energy, partition coefficient, and Dipole Moment (DM) of complexes were investigated .Our results indicate that water-solubility of DOX-PLGA-PEG and DOX-PLGA is higher than that of Doxorubicin.