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

Q4 Pharmacology, Toxicology and Pharmaceutics
A. Behmanesh, F. Salimi, G. Ebrahimzadeh-Rajaei
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引用次数: 0

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.
纯氮化硼和掺杂氮化硼纳米团簇对来曲唑药物的传感:密度泛函理论计算
背景:来曲唑是一种用于治疗激素敏感性乳腺癌的非甾体药物。已经证明来曲唑有有害的副作用。因此,有必要设计一种来曲唑药物传感器。在这项工作中,我们仔细研究了B30N30、AlB29N30和GaB29N30纳米团簇在不同吸附位点对来曲唑药物的传感特性。方法:采用密度泛函理论(DFT)计算,理论水平为B3PW91/6-311G(d, p)。利用时间相关密度泛函理论(TD-DFT)计算方法研究了具有相同理论水平的紫外-可见(UV-vis)光谱。结果:B30N30、AlB29N30和GaB29N30在最稳定配合物中的吸附能分别为-16.81、-34.62和-27.41 kcal mol-1。电子性质研究结果表明,与AlB29N30和GaB29N30相比,B30N30对来曲唑的检测灵敏度较高。计算得到的B30N30的恢复时间为0.13 × 10-5 s,恢复时间非常短。紫外可见光谱表明,来曲唑/B30N30呈现出向更高波长偏移(红移)。结论:B30N30是鉴定来曲唑的良好候选分子。此外,由于合成简单,B30N30比AlB29N30和GaB29N30更有效。
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来源期刊
CiteScore
0.10
自引率
0.00%
发文量
17
审稿时长
10 weeks
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