Potential of aluminum nitride nanocone as a chemical sensor for anticancer drug detection

Abstract

The adsorption of temozolomide (TMZ) onto an aluminum nitride nanocone (AlNNC) was inspected via density functional theory (DFT) computations. The energy of adsorption for TMZ on the surface of the AlNNC was estimated to be approximately −17.88 kcal/mol. Owing to steric hindrance, an increase in the number of TMZ molecules resulted in less negative adsorption energy values per molecule. In this study, we proposed an electrostatic interaction as the mechanism between TMZ and the AlNNC. After the adsorption of TMZ onto the surface of the AlNNC, the electrical conductivity of this nanocone increased dramatically by approximately 41.98 %, showing that it can be used as a drug detector. Moreover, the AlNNC-TMZ complex has higher stability in water according to solvation energy calculations. Finally, based on our results, the AlNNC could selectively detect TMZ moieties among environmental contaminants.