Identification of lomustine drug by graphyne-like boron nitride: DFT approach.

Computational experiments were carried out to find a tiny sensor that can detect the Lomustine (LT) drug. The experiments studied how the sensor interacts with regular and aluminum-doped boron nitride sheets (BN-yne and Al-BN). The calculations reveal that the LT medication mainly attaches to the B atom in the BN-yne molecule through its NO group, and the binding energy is −5.2 kcal/mol. Using the LT drug only changes the electronic features of the original BN-yne sheet a little. Replacing a B atom with an Al atom in the –B = N– connection significantly enhances the reactivity and responsiveness of the BN-yne sheet to the LT drug. The electrical conductivity increases because the energy gap of Al-BN decreases from 4.81 to 3.08 eV. Moreover, its work function (Φ) has been significantly reduced from 3.51 to 2.55 eV, which causes an increment in the field emission electron current. Eventually, what is expected is a short recovery time of 3.9 sec for the desorption of LT from the Al-BN surface. As the results suggest, Al-BN can work as perfectly as an electronic sensor to acquire the LT drug. [ABSTRACT FROM AUTHOR]