A Study on the Geometrical and Physicochemical Properties of Daidzein–Daunomycin Conjugate Using Density functional theory and Hartree–Fock

Daunomycin (or daunorubicin) is a well known anti-cancer agent. It is an anthracycline antibiotic. The use of daunomycin against neoplasms is limited due to its severe cardiotoxicity. The cytotoxicity of daunomycin 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 (ΔG (solvation)) and some physicochemical properties of Daidzein–Daunomycin conjugated complex were investigated using the Density Functional Theory (DFT) and Hartree Fock (HF) calculations. Our results indicate that the above mentioned complex can be used to improve the anti-cancer activity and water-solubility of Daunomycin.