LAUSR

Abstract The interaction of 6-Thioguanine molecule, an antitumor drug with carbon nanotube and boron nitride nanotube (BNNT) is investigated using molecular dynamics simulations. Based on the obtained results, the strongest negative van der Waals interaction is found between 6-TG and BNNT among the studied nanotubes, which indicated BNNT is a better nanocarrier of the 6-TG drug than CNT within biological systems. Moreover, the adsorption and electronic properties of the 6-Thioguanine interacted with boron-nitride nanotube has been studied within the framework of density functional theory calculations. The negative binding energy values denote that there is the favorable interaction between 6-TG drug and BNNT at the studied 6-TG/BNNT complexes. Also, the amounts of the binding energies indicated that the 6-Thioguanine molecule physically interacts with the surface of BNNT. The values of electron densities and their Laplacian have been analyzed using the Bader's theory of atoms in molecules to characterize the nature of the intermolecular interactions through the topological parameters. We hope that the results of this work may provide useful information about the nature of the nanotube–drug molecule interactions and highlight the ability of these materials to be used as an adsorbent enhancing delivery of drug to cancer cells. Communicated by Ramaswamy H. Sarma