Theoretical investigation of thioguanine isomers anticancer drug adsorption treatment on B₁₂N₁₂ nanocage

Abstract Density functional theory (DFT) method used to investigate the interaction of thioguanine isomers with B 12 N 12 nanocage in several media to earn electronics properties. To achieve this purpose, adsorption of thioguanine isomers on the exterior surface of B 12 N 12 investigated in the gas phase and water media. Optical structures, electronic properties, and natural bond orbitals (NBO) analysis display that the adsorption of thioguanine on B 12 N 12 nanocage is a strong chemisorption in the gas phase as well as water media. Besides, the electronic conductance of nanocage is significantly altered once the thioguanine isomers molecules are adsorbed. Thus, the energy gap between HOMO and LUMO orbitals is reduced which could be applied as a chemical signal to confirm chemical adsorption. Moreover, the relative dipole moments calculated for obtained configurations suggest that these structures could be solubilized or dispersed in polar mediums like water. Based on results, B 12 N 12 nanocage could be a potential carrier for delivering thioguanine isomers in nanomedicine applications.

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