Abstract

S. Bagheri¹*, S. M. Hassani² and H. Ghahremani³

Daunorubicin (or daunomycin) and Doxorubicin (or adriamycin or 14-hydroxydaunomycin) are well-known anti-cancer 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 TPGS(Doxorubicin conjugated to D-? –tocopheryl polyethylene glycol 1000 succinate which unit number of polyethylene glycol in the study is four and Doxorubicin-TPGS is complex A and Daunorubicin-TPGS is complex B) Complex A and B are large molecules. For large reactive systems, the calculation of energies can be simplified by treating the active part with a high-level quantum mechanical (QM) ab initio or density functional. One such method is the original ‘‘Our-own-N-layer Integrated molecular Orbital, Molecular Mechanics ONIOM’’ approach. We used of this approach for optimization of complex A and B. 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- TPGS and Daunorubicin-TPGS were investigated. Our results indicate that these complexes mentioned above can be used to improve the anti-cancer activity and the water-solubility of Doxorubicin and Daunorubicin.

Anti-Cancer Drugs; Molecular Geometry; Doxorubicin; Daunorubicin; TPGS

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