Abstract
In this research, the interactions of busulfan and mercaptopurine with single-walled carbon nanotubes (CNT) are investigated. The interaction of the drugs busulfan and mercaptopurine with carbon nanotube has been studied by DFT method. The chosen drugs, CNT(6,6–6), CNT/drug complexes, and their electronic properties are studied using the B3LYP/6-31G(d,p) method in the gas phase. The electronic transition is also calculated with the use of TD-DFT method. NMR Chemical shift, NBO, FMO calculations are implemented. DOS plotsand MEPare obtained for every complex. Natural bond orbital (NBO) study indicates charge transfer have occurredbetween drug molecules and CNT(6,6–6). TD-DFT results revealed the HOMO and LUMO states energy gaps of busulfan and mercaptopurine are 8.94 eV and 5.27 eV respectively, but after interaction with carbon-nanotube they are reduced to 1.63 eV and 1.74 eV. These results revealed that both complexes are favorable. Busulfan strongly interacts with carbon nanotube compare to mercaptopurine.
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