A theoretical investigation on the mercaptopurine drug interaction with boron nitride nanocage: Solvent and density functional effect

Density functional calculations were used and the interactions of mercaptopurine (MP) drug with pristine B24N24 nanocage were investigated to find an MP drug nano-sensor. The 2 predicted adsorption mechanisms included physisorption with adsorption energy of −2.76 to −4.60 kcal/mol and chemisorption with adsorption energy of −11.28 to −15.65 kcal/mol. The electrical conductivity of the nanocage is significantly increased, indicating that it can produce an electronic noise at the presence of MP drug. Also, in the most stable complexes, the Fermi level and work function are sensibly affected by MP drug adsorption, indicating that the B24N24 nanocage can be used as a Φ–type sensor for detection of MP drug. The recovery duration was estimated at 0.2 s, and pure BN nanocages were found applicable with no requirements for further expensive structural manipulations to improve their sensitivity. According to UV–Vis spectrum analysis, after absorption of MP drug on the nanocage, the transmission wavelength shifts toward the longer wavelength side of the spectra and occurs at 390.07 nm. So, the red shift happens when the MP molecule is close to B24N24 nanocage. The present study model suggested that the electronic and structural characteristics of B24N24 nanocage made them a potentially-promising device as MP drug sensors. [Display omitted] •The geometrical and electronic structures of adsorption of mercaptopurine on B24N24 nanocage have been examined utilizing DFT.•The B24N24 nanocage is Ф-type sensor and electronic sensor for mercaptopurine.•According to UV–Vis spectrum analysis, the red shift happens when the MP molecule is close to B24N24 nanocage.•The B24N24 nanocage benefits from a short recovery time about 0.2s for mercaptopurine.•Atoms in molecules (AIM) and Solvent effect were calculated.