Efficient detection of thioguanine drug using boron nitride nanocage: DFT outlook of solvent effect and AIM analysis

The interaction of the pristine B24N24 nanocage and thioguanine (TG) drug were evaluated using density functional theory (DFT) for the purpose of identifying an TG nanosensor. A chemisorption mechanism with the energy of −17.77 to −10.11 kcal/mol and a physosorption mechanism with an energy of −4.98 to −1.47 kcal/mol were estimated to occur. As it underwent a significant rise in electrical conductivity, the nanocage can be claimed to have the capability of producing electronic noise under TG. The adsorption of TG somewhat impacted the work function and Fermi level of the complexes with the highest stability. Thus, it can be said that TG can be detected by using the B24N24 nanocage as a sensor of Φ–type. A recovery period of 0.2 ms was predicted. Also, it was demonstrated that no costly manipulations in the structure were required when using the BN nanocages since they had sufficient sensitivity. The UV–Vis analysis revealed a shift in the transmission wavelengths to higher wavelengths at 316.87 nm due to TG adsorption onto the BN nanocage. Therefore, once the TG molecule rested at a small distance from the nanocage, the red shift occurred. It was inferred that the BN nanocage is a competent TG drug sensor in light of its structural and electronic chracteristics.