Theoretical study of interaction between Mexiletine drug and pristine, Si-, Ga- and Al-doped boron nitride nano sheet.

In this study, the adsorption behavior of pristine, -Si, -Ga and -Al doped boron nitride nanosheet (BNN) is investigated toward the mexiletine drug using density functional theory (DFT) calculations. Total energies, geometry optimizations were obtained and density of state (DOS) analysis was performed at B3LYP level of theory with the 6-31G∗ basis set. The adsorption energy (Ead) between mexiletine and the pristine, Si-, Ga- and Al-doped BN nanosheet was changed in the following order: Ga-Complex-N(NH2) Al-Complex-N(NH2) Si-Complex-O The Ead of the mexiletine/BNN complex is −4.73kcal/mol, which is very low interaction so that the adsorption is not suitable. The Ead of the mexiletine/Si-doped BNN complex is −22.14kcal/mol, which is a suitable interaction so that the desorption may be occurred readily. Besides, the Eg significantly increased from 4.47 eV to 5.68 eV and the rate of the change is % ΔEg = −27.20% which shows the suitable sensitivity of the Si-doped BN nanosheet to the adsorption of drug. Therefore, it can be concluded that the Si-doped BN nanosheet can be a promising candidate to being a sensing ability over the mexiletine drug from both Ead and Eg parameters.