Elham Tazikeh Lemeshi - Department of Chemistry, Gorgan Branch, Islamic Azad University, Gorgan, Iran
Alireza soltani - Golestan Rheumatology Research Center, Golestan University of Medical Science,Gorgan, Iran
Masoud Bezi Javan - Physics Department, Faculty of Sciences, Golestan University, Gorgan, Iran

Osteosarcoma is a cancerous tumor that starts in the bones. The therapeutic activity of drugs is limited by their severe drug-related toxicities; therefore, a therapeutic approach which is less toxic and highly effective in tumor cell is of utmost importance. In this study, we considered density functional theory (DFT) calculations upon the adsorption of Ifosfamide (IFO) as a antitumor agent on a series of pure B12N12 and carbon-doped boron nitride including B12N6C6 and B6N6C12 fullerenes for both vacuum and solvent (water) environment conditions by means of PBE-1 and M06-2X functionals and 6-311+G (d,p) basis set. Our study successfully demonstrated that the adsorption of antitumor agent upon the fullerenes will increase the polarizability of boron nitride fullerenes in comparison with C60 fullerene, but on the other hand, the energy of the interaction of IFO with B6N6C12 is greater, which can reduce its release rate from the system.

Osteosarcoma, Density Functional Theory (DFT), Ifosfamide