Abstract Chemotherapy effects on cancer cells and normal cells that grow and divide quickly. The use of methods to reduce the side effects of chemotherapy is always considered. Nanotechnology open the novel new ways for this purpose. Drug delivery with Nano compounds is very useful for decreasing side effects of drugs. In addition, the use of computer methods increases the speed of reaching the best results and reduces the costs of research processes. In this study, the interactions between single wall carbon nanotube and the molecules of anti-cancer drugs was investigated. Energy, dipole momentum and the NMR chemical shift of Busulfan, Fluorouracil and Mercaptopurine in binding with CNT are calculated in density functional theory methods (DFT) and Hartree-Fock (HF) with 3-21G and STO-3G basis sets. We also tested solubility after the optimization. At the B3LYP level of theory we find a very good performance of the computational calculations that allows to distinguish structures and active sites of systems by NMR calculation step. تفاصيل المقالة