Science and Technology Branch, Jiangsu Health Vocational College, Nanjing, 211800, China.
College of Pharmacy, Jiangsu Health Vocational College, Nanjing, 211800, China.
J Mol Model. 2022 May 14;28(6):150. doi: 10.1007/s00894-022-05151-6.
Owing to the negative impacts of abusing illegal drugs like methamphetamine (MAF), their detection and control are of paramount importance. Therefore, it is very critical to determine MAF in biological samples. The current research study investigated the sensing interaction of inherent and MgO nanotubes (MgONT) toward MAF via density functional theory computations. We determined that the MgONT has a sensing response of 283.31, and it remarkably improves the reactivity toward MAF. The levels of energy for the highest occupied and the lowest unoccupied molecular orbitals have changed to a great extent, thereby reducing bandgap (E) values which increased electrical conductivity. Furthermore, a short recovery time (~ 28.65 ms) has been anticipated for MAF desorption from the MgONT exterior. This piece of research showed that MgONT might be a possible electronic sensor and an appropriate choice to deliver MAF in biological samples.
由于滥用冰毒(MAF)等非法药物的负面影响,对其进行检测和控制至关重要。因此,在生物样本中测定 MAF 非常关键。本研究通过密度泛函理论计算,研究了固有和 MgO 纳米管(MgONT)对 MAF 的传感相互作用。我们确定 MgONT 的传感响应为 283.31,对 MAF 的反应性显著提高。最高占据和最低未占据分子轨道的能级发生了很大变化,从而降低了带隙(E)值,增加了电导率。此外,预计 MAF 从 MgONT 外部解吸的恢复时间较短(~28.65ms)。这项研究表明,MgONT 可能是一种潜在的电子传感器,也是在生物样本中检测 MAF 的合适选择。