Density functional calculations were used and the interactions of mercaptopurine (MP) drug with pristine B₂₄N₂₄ nanocage were investigated to find an MP drug nano-sensor. The 2 predicted adsorption mechanisms included physisorption with adsorption energy of −2.76 to −4.60 kcal/mol and chemisorption with adsorption energy of −11.28 to −15.65 kcal/mol. The electrical conductivity of the nanocage is significantly increased, indicating that it can produce an electronic noise at the presence of MP drug. Also, in the most stable complexes, the Fermi level and work function are sensibly affected by MP drug adsorption, indicating that the B₂₄N₂₄ nanocage can be used as a Φ–type sensor for detection of MP drug. The recovery duration was estimated at 0.2 s, and pure BN nanocages were found applicable with no requirements for further expensive structural manipulations to improve their sensitivity. According to UV–Vis spectrum analysis, after absorption of MP drug on the nanocage, the transmission wavelength shifts toward the longer wavelength side of the spectra and occurs at 390.07 nm. So, the red shift happens when the MP molecule is close to B₂₄N₂₄ nanocage. The present study model suggested that the electronic and structural characteristics of B₂₄N₂₄ nanocage made them a potentially-promising device as MP drug sensors.

使用密度泛函计算，并研究了巯基嘌呤（MP）药物与原始B ₂₄ N ₂₄纳米笼的相互作用，以找到MP药物纳米传感器。2种预测的吸附机理包括：物理吸附的吸附能为-2.76至-4.60 kcal / mol，化学吸附的吸附能为-11.28至-15.65 kcal / mol。纳米笼的电导率显着提高，表明在MP药物存在下它会产生电子噪声。同样，在最稳定的配合物中，费米能级和功函数受MP药物吸附的影响，这表明B ₂₄ N ₂₄nanocage可用作Φ型传感器来检测MP药物。估计恢复时间为0.2 s，并且发现纯BN纳米笼适用，不需要进一步昂贵的结构操作来提高其灵敏度。根据UV-Vis光谱分析，在纳米笼中吸收MP药物后，透射波长移向光谱的较长波长一侧，并发生在390.07 nm。因此，当MP分子接近B ₂₄ N ₂₄纳米笼时，就会发生红移。本研究模型表明，B ₂₄ N ₂₄纳米笼的电子和结构特征使其成为MP药物传感器的有前途的设备。