In this study, density functional theory (DFT) calculations were used to investigate the interaction of the B₁₂N₁₂ and Al₁₂N₁₂ nano-cages with alprazolam (ALP) in the gas phase and water at the B3LYP/6-31G(d,p) level of the theory. According to the obtained results, B₁₂N₁₂ nano-cage can be able to form a more stable complex with ALP in comparison to Al₁₂N₁₂. The stability of ALP/B₁₂N₁₂ and ALP/Al₁₂N₁₂ complexes was increased in the water as a simulation of the body condition. Natural bond orbital (NBO) analysis revealed an effective charge transfer from the nitrogen atoms of ALP to the boron atoms of nano-cages. Quantum theory of atoms in molecules (QTAIM) analysis indicated that the non-covalent interactions between Al₁₂N₁₂ and ALP are the main driving force in the complex formation, whereas ALP/B₁₂N₁₂ interaction is mainly electrostatic and partial covalent in nature. Moreover, there is an intra-molecular hydrogen bond between nitrogen atom of the nano-cages and hydrogen atom of ALP. Finally frontier molecular orbital (FMO) analysis was performed to get a better insight of the reactivity and stability of ALP/nano-cage complexes in the gas phase and water. Based on FMO analysis, B₁₂N₁₂ nano-cage is a better biosensor for the detection of ALP drug in comparison to Al₁₂N₁₂ due to the higher changes in its band gap.

在这项研究中，使用密度泛函理论（DFT）计算来研究B ₁₂ N ₁₂和Al ₁₂ N ₁₂纳米笼与阿普唑仑（ALP）在气相和水中在B3LYP / 6-31G下的相互作用（ d，p）理论水平。根据获得的结果，与Al ₁₂ N ₁₂相比，B ₁₂ N ₁₂纳米笼能够与ALP形成更稳定的配合物。ALP / B ₁₂ N ₁₂和ALP / Al ₁₂ N ₁₂的稳定性人体中的模拟物增加了水中的复合物。自然键轨道（NBO）分析显示了从ALP的氮原子到纳米笼子的硼原子的有效电荷转移。分子中的原子量子理论（QTAIM）分析表明，Al ₁₂ N ₁₂与ALP之间的非共价相互作用是形成复合物的主要驱动力，而ALP / B ₁₂ N ₁₂相互作用主要是静电和部分共价。此外，在纳米笼的氮原子和ALP的氢原子之间存在分子内氢键。最后，进行了前沿分子轨道（FMO）分析，以更好地了解ALP /纳米笼络合物在气相和水中的反应性和稳定性。基于FMO分析，与Al ₁₂ N ₁₂相比，B ₁₂ N ₁₂纳米笼由于其带隙变化较大，是用于检测ALP药物的更好的生物传感器。