<b>Sensing of Letrozole Drug by Pure and Doped Boron Nitride Nanoclusters: Density Functional Theory Calculation</b>

Background: Letrozole is a non-steroidal drug utilized as treatment of hormone-sensitive breast cancer. It has been shown that letrozole harmful side effects. Therefore, it seems necessary to design sensor. In this work, we scrutinized the sensing properties B30N30, AlB29N30, and GaB29N30 nanoclusters toward in various adsorption sites. Methods: Investigations were done using density functional theory (DFT) calculation with B3PW91/6-311G(d, p) level theory. The time-dependent (TD-DFT) calculations used investigate Ultraviolet-visible (UV-vis) spectrums same Results: energy most stable complexes calculated at -16.81, -34.62, -27.41 kcal mol-1, respectively. results obtained from study electronic showed high sensitivity for detection B30N30 compared AlB29N30 GaB29N30. recovery time 0.13 × 10-5 s, which indicates very short time. UV-vis letrozole/B30N30 exhibits shift higher wavelengths (red shift). Conclusion: these good candidate identifying letrozole. Further, would be more effective than due simple synthesis.