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Magnesium oxide nanotube as a promising material for detection of methamphetamine drug: theoretical study

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Abstract

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 (Eg) 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.

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Funding

This work is supported by the Natural Science Foundation of the Jiangsu Higher Education Institutions of China, study on the change of microenvironment and electrochemical characteristics of protein activity center induced by targeted molecule, (16KJB150042,19KJD430005), “333” Talent Training Project of Jiangsu Province, and the “Six one” Top Health Talent Project of Jiangsu Province, study on electron transport properties of targeted drug molecule doped protein, (LGY2018089), and research project of Jiangsu Health Vocational College (JKA202004, JKB202002, JKB202005, JKD202002).

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  1. Science and Technology Branch, Jiangsu Health Vocational College, Nanjing, 211800, China

    Xiaoqing Xu

  2. College of Pharmacy, Jiangsu Health Vocational College, Nanjing, 211800, China

    Weiqi Wang, Lu Lu, Jingzheng Zhang & Jia Luo

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Xu, X., Wang, W., Lu, L. et al. Magnesium oxide nanotube as a promising material for detection of methamphetamine drug: theoretical study. J Mol Model 28, 150 (2022). https://doi.org/10.1007/s00894-022-05151-6

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