Investigation on the electronic detection of letrozole drug in gas and solvent phases by metal oxide nanoclusters

Abstract

Chemical sensors could pioneer great utilities in point-of-care diagnostic medical devices. Understanding the detection and adsorption processes of drug molecules on the surface of nanoclusters is essential to their usage in medical engineering. Therefore, density functional theory (DFT) calculations have been utilized to investigate the adsorption and detection behavior of letrozole (LET) on the surface of some metal oxide nanoclusters (Be12O12, Mg12O12, and Ca12O12) to screen the promising nanoclusters. The adsorption energy calculations for the most stable complexes indicated are stable in gas phases. Thermodynamic analysis indicated adsorption processes of LET are spontaneous and exothermic. After the adsorption, the LUMO-HOMO energy gap (Eg) for all metal oxide-LET complexes was reduced, with the largest decrease (−33.14% and −38.75%) found in the Be12O12 and Ca12O12 complexes. This decrease can be presumed as a signal for LET detection. Furthermore, the Be12O12 and Ca12O12 nanoclusters indicated a suitable short recovery time for the desorption of LET drug molecule. The solvent phase (water as a solvent phase) calculation indicated the structures are stable in the water and similar to the gas phase Be12O12 and Ca12O12 nanoclusters can detect the LET. Thus, it can be concluded that the Be12O12 and Ca12O12 nanoclusters are appropriate candidates for LET detection and these nanoclusters can be used in sensor devices.