The recent advancement of low-dimensional nanostructured materials for drug delivery and drug sensing application: A brief review

First-principles study of the adsorption of chlormethine anticancer drug on C24, B12N12 and B12C6N6 nanocages

DFT and QTAIM investigations of the adsorption of chlormethine anticancer drug on the exterior surface of pristine and transition metal functionalized boron nitride fullerene

In this present study, we have theoretically scrutinized the interaction mechanism of Metronidazole drug on the surface of graphene, boron carbide and boron nitride nanosheets in gas and aqueous phase applying density functional theory with B3LYP/6-31G method to sort a path for minimizing the adverse effects of this drug on the human and animal body. The maximum adsorption energy (A.E) value is −44.50 kj/mol which indicates the adsorption of all complexes is physisorption type and our complexes benefit from the short recovery time. Weak electrostatic nature of the interaction is also revealed by the QTAIM study. The reduction of Eg for the adsorption of ML on BN sheet is the highest (up to 55%) indicating the highest sensitivity while the sensitivity trend is σ (BN) > σ (GNS) > σ (BC3). The UV–Vis spectra investigation also validates this sensitivity trend. The dipole moment and A.E data in case of the solvent effect upon the complexes claim the favourable adsorption process in aqueous medium. Consequently, this comparative study reveals the ability of BN nanosheet to sense ML drug is higher than that of GNS and BC3, which will help to protect human and wildlife from the side effect of this drug.

Adsorption behaviour of metronidazole drug molecule on the surface of hydrogenated graphene, boron nitride and boron carbide nanosheets in gaseous and aqueous medium: A comparative DFT and QTAIM insight

Adsorption Performance of C12, B6N6 and Al6N6 Nanoclusters Towards Hazardous Gas Molecules: A DFT Investigation for Gas Sensing and Removal Application

Md. Arafat Hossain

Papers

An ab initio study of the B35 boron nanocluster for application as atmospheric gas (NO,NO2,N2O,NH3) sensor