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Targeted drug delivery systems are very suitable for medical usages. This investigation studies the interaction of anti-cancer drug gemcitabine with C60 and C70 fullerenes by the DFT method at a B3LYP/cc-pvdz quantum chemical level. In addition, the investigation is carried out on the drug delivery capability of gemcitabine. To achieve suitable and optimized adsorption of the drug on the surface of fullerenes (C60 and C70), an carbon atom is replaced by an aluminum atom in fullerene structures. Then, the geometric parameters, HOMO and LUMO energies, and the energy gap are reported and compared, and also the density of state (DOS) plots for Al-doped fullerenes and their complexes with the drug are traced. The obtained results show that the orbital energy levels decrease significantly by the gemcitabine bonding to C60and C70 fullerenes. Other specifications such as chemical potential, chemical hardness, and electrophilicity also vary significantly in these structures. The interpretation of these variations may depend on the electron affinity of C60 and C70 fullerenes. [ABSTRACT FROM AUTHOR]