Journal of Chemical and Pharmaceutical Research (ISSN : 0975-7384)

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Original Articles: 2011 Vol: 3 Issue: 4

Theoretical study on physicochemical and geometrical properties of the anti-cancer drugs Doxorubicin and Daunorubicin

Abstract

Daunomycin (or daunorubicin) and adriamycin (or doxorubicin or 14-hydroxydaunomycin) are well known anti-cancer agents .They are drugs used in cancer chemotherapy. They are anthracycline antibiotics and they are commonly used in the treatment of a wide range of cancers. In this report, Molecular geometries of the anti-cancer drug molecules adriamycin and daunomycin were optimized using the B3LYP and HF levels at 6-31G* basis set, then this results were compared with experimental values and Some physicochemical properties such as: Dipole Moment (DM), Gibbs free energies of solvation (G (solvation)) of drugs were investigated using computational methods.