Abstract In this work, the interaction of Carmustine (CAM) anticancer drug with Adenine, Cytosine, and Guanine nucleobases is scrutinized at the B3LYP/6-31G (d, p) level of density functional theory by using Gaussian 09 software. The results of adsorption energy and deformation energy of all studied complexes are exothermic. The electrical properties of all studied complexes alter significantly from original states.
