F. Rahimi*, A.Bahlake, Z. Chamani, S. Bagheri
Daunomycin (or daunorubicin) and adriamycin (or doxorubicin or 14-hydroxydaunomycin) are well-known anticancer agents used in cancer chemotherapy. They are anthracycline antibiotics and are commonly used in the treatment of a wide range of cancers. Doxorubicin and Daunorubicin were chemically conjugated to a terminal end group of poly (D,L-Lactic-co-glycolic acid)[PLGA] and Doxorubicin–PLGA-PEG((doxorubicin-conjugated poly (DL-lactic-co-glycolic acid) (PLGA) and polyethyleneglycol (PEG)). In this research, the molecular structure, Binding Energy(BE), Dipole Moment (DM), Gibbs free energy of solvation (G (solvation)) and some physicochemical properties of the Doxorubicin- PLGA carriers, Daunorubicin-PLGA carriers, Doxorubicin- PLGA-PEG carriers and Daunorubicin-PLGA-PEG carriers were investigated using Density Functional Theory (DFT) and Hartree Fock (HF) calculations. Our results show an increase in solubility of polyethyleneglycol-polylactic conjugation acid rather than that of polylactic acid. The binding of PEG to PLGA causes a higher solubility of Doxorubicin-PLGAPEG and Daunorubicin-PLGA-PEG in comparison with that of Doxorubicin-PLGA and Daunorubicin-PLGA.
