Theoretical study of diffusion flow of anticancer medicines through single-wall armchair (10, 10) carbon nanotube

Cancer is one of the most challenging diseases for the reason that its therapy involves distinguishing normal healthy cells from affected cells. Carbon nanotubes (CNTs) play an important role in cancer therapy because of their unique properties. This study theoretically illustrates diffusion flow of anticancer medicines through single-wall armchair (10, 10) CNTs to investigate the possibility of using them in drug delivery. To investigate the movement of polyatomic molecular species through CNTs, the diffusion flow of anticancer medicines (Carmustine, Lomustine, Ifosfamide, Azathioprine, Gemcitabine, Procarbazine, Methotrexate) were modeled through single-wall armchair(10,10) CNTs. The selected method was Semi-empirical/PM6 to optimize the anticancer medicines and molecular mechanics (MMFF94 method) to optimize the selected CNT in this modeling. The different aspects were considered and discussed.