sensing of letrozole drug by pure and doped boron nitride nanoclusters: density functional theory calculation

Background: letrozole is a non-steroidal drug utilized as a treatment of hormone-sensitive breast cancer. it has been shown that letrozole has harmful side effects. therefore, it seems necessary to design a letrozole drug sensor. in this work, we scrutinized the sensing properties of the b30n30, alb29n30, and gab29n30 nanoclusters toward the letrozole drug in various adsorption sites. methods: investigations were done using the density functional theory (dft) calculation with the b3pw91/6-311g(d, p) level of theory. the time-dependent density functional theory (tddft) calculations were used to investigate ultraviolet-visible (uv-vis) spectrums with the same level of theory. results: the adsorption energy of b30n30, alb29n30, and gab29n30 in the most stable complexes were calculated at -16.81, -34.62, and -27.41 kcal mol-1, respectively. the results obtained from the study of electronic properties showed a high sensitivity for the detection of letrozole in b30n30 compared to alb29n30 and gab29n30. the calculated recovery time for the b30n30 is 0.13 × 10-5 s, which indicates a very short recovery time. the uv-vis spectrums showed that the letrozole/ b30n30 exhibits shift toward the higher wavelengths (red shift). conclusion: therefore, these results showed that the b30n30 is a good candidate for identifying letrozole. further, b30n30 would be more effective than alb29n30 and gab29n30 due to the simple synthesis.