Adsorption of mercaptopurine drug on the BN nanotube, nanosheet and nanocluster: a density functional theory study

Abstract

ABSTRACTWe have investigated the interaction of mercaptopurine (MP) drug with BN nanotube, nanosheet and nanocluster using density functional theory calculations in the gas phase, and aqueous solution. We predicted that the MP drug tends to be physically adsorbed on the surface of BN nanosheet with an adsorption energy (Ead) about −3.2 kcal/mol. The electronic properties of BN nanosheet are not affected by the MP drug, and this sheet is not a sensor. But the electronic properties of BN nanotube and nanocluster are significantly sensitive to this drug in both gas phase, and aqueous solution. The BN nanocluster suffers from a long recovery time (8.8 × 108 s) because of a strong interaction (Ead = −28.6 kcal/mol), and this cluster is not a proper sensor for MP detection. But the BN nanotube benefits from a short recovery time about 49.5 s at room temperature, and may be a promising candidate for application in the MP sensors. The water solvent decreases the strength of interaction between the BN nanotube, and MP drug, but it does not affect the electronic sensitivity of the nanotube sensibly.