5Flucytosine (5-FC) is an antifungal medication. It is specifically used, together with amphotericin B, for serious candida infections and cryptococcosis. It may be used by itself or with other antifungals for chromomycosis. 5FC is used by mouth and by injection into a vein [1‒2]. Boron nitride (B12N12) nanocage materials with a bandgap energy of 6 eV and non-magnetism are also expected to show various electronic, optical and magnetic properties such as coulomb blockade, photoluminescence, and supermagnetism [3]. The B12N12 nanocage has been used as electronic devices, high heat-resistance semiconductors, nanocables, insulator lubricants and gas storage materials[4‒5]. In this work, we decided to investigate the adsorption of 5-FC on the surface of B12N12 at different sites. The electrical, quantum parameters, thermodynanic and solvent effect parameters, UV-visible spectrum, natural bond orbital (NBO), atom in molecule (AIM) properties are calculated at cam-B3LYP/6-31G(d,p) level of theory and results are analyzied. The calculated results indicate that adsorption of 5-FC on the surface B12N12 is exothermic and spontaneous in thermodynamic approach. It is notable that in presence of ethanol solvent the adsorption of 5-FC is weak, and this property is sutible for making drug delivery in biological system. The results of electrostatic localaized field (ELF), HOMO-LUMO, PDOS and TD-DFT demonstrate that the electical properties, coductivity and reactivity of system alters significantly from original state(see Fig 1), and also the interaction drug with nanocage is electrostatic type. The calculated results confirm that B12N12 nanocage is sutiable candidate to making sensivitve sensors for 5-FC drug.
