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

• Main Authors: Afsoon Behmanesh (Author), Farshid Salimi (Author), Gholamreza Ebrahimzadeh-Rajaei (Author)
• Format: Book
• Published: Tabriz University of Medical Sciences, 2023-04-01T00:00:00Z.
• Subjects: article
• Online Access: Connect to this object online.
• Notes: 2383-2886; 10.34172/PS.2022.35
• Keywords: letrozole; density functional theory; bn nanocluster; adsorption; Pharmacy and materia medica; RS1-441
• Source: Pharmaceutical Sciences, Vol 29, Iss 2, Pp 219-227 (2023)

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 (TD-DFT) 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.