DFT study on the Ciclopirox anticancer drug interaction with AlN nanostructures: analysed by AIM, UV-Vis and Marcus theory of electron-transfer

This study's main focus was on the process by which Ciclopirox adhered to AlN nanostructures, Calculations using the density functional theory were done to reach this goal. The calculations encompassed the assessment of Ciclopirox's adsorption energy, the evaluation of the energy band gap, the analysis of variations in the energy band gap, the examination of charge transfers, and the characterisation of the types of interactions that arise from Ciclopirox's adsorption onto AlN nanostructures. We carried out an investigation using the AIM method to explore deeper into the binding properties between the studied AlN nanostructures and Ciclopirox. Our discoveries provide light on the Ciclopirox/AlN nanosheet interaction's electrostatic characteristics. Moreover, the presence of Ciclopirox led to an augmentation in the electrical conductivity of the AlN nanostructures. This intriguing outcome suggests the potential application of these AlN nanomaterials as chemical sensors, capable of generating an electronic signal upon detection of this chemically modified amino acid. The observed sensitivity sequence indicated that the AlN nanosheet exhibited the highest sensitivity, followed by the AlN nanotube and the AlN nanocluster. In conclusion, our study provides compelling evidence supporting the AlN nanosheet as an excellent choice for the detection of Ciclopirox compared to other AlN nanostructures.