Computational procedure for determining solubility of Doxorubicin and its different carriers

摘要

The physicochemical properties of Doxorubicin –TPGS (Doxorubicin conjugated to D-atocopheryl polyethylene glycol 1000 succinate which unit number of polyethylene glycol in the study is four) and Doxorubicin–polyphosphazene ( unit number of polyethylene glycol in the study is ten) have been estimated using Density functional Theory (DFT) and Hartree Fock (HF) calculations. In this report some geometrical parameters of DOX-TPGS complex of the conjugated complex and Doxorubicin–polyphosphazene 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– polyphosphazene is higher than that of DOX-TPGS.