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Pharm Sci. 2023;29(2): 219-227.
doi: 10.34172/PS.2022.35

Scopus ID: 85145695617
  Abstract View: 359
  PDF Download: 327

Research Article

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

Afsoon Behmanesh 1, Farshid Salimi 1* ORCID logo, Gholamreza Ebrahimzadeh-Rajaei 1

1 Department of Chemistry, Ardabil Branch, Islamic Azad University, Ardabil, Iran.
*Corresponding Author: Email: Salimi982020@gmail.com

Abstract

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.

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Submitted: 11 Apr 2022
Revision: 16 Jul 2022
Accepted: 28 Jul 2022
ePublished: 29 Jul 2022
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