Adriamycin (or doxorubicin) is well known anti-cancer agent. It is an anthracycline antibiotic. The use of Adriamycin against neoplasms is limited due to its severe cardiotoxicity. The cytotoxicity of Adriamycin can be minimized by linking it to an affinity tag .In this report, the molecular structure, Binding Energy(BE), Dipole Moment (DM), Gibbs free energy of solvation (G (solvation)) and some physicochemical properties of daidzein– adriamycin conjugated complex was investigated using Density functional Theory (DFT) and Hartree Fock (HF) calculations. Our results indicate that this complex mentioned above can be used to improve anti cancer activity and water-solubility of adriamycin.
