Journal
JOURNAL OF MOLECULAR MODELING
Volume 28, Issue 6, Pages -Publisher
SPRINGER
DOI: 10.1007/s00894-022-05151-6
Keywords
Methamphetamine; MgO nanotubes; Recovery time and conductivity
Categories
Funding
- 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
- Six one Top Health Talent Project of Jiangsu Province [LGY2018089]
- Jiangsu Health Vocational College [JKA202004, JKB202002, JKB202005, JKD202002]
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The research study investigated the sensing interaction between MgO nanotubes (MgONT) and methamphetamine (MAF) and found that MgONT showed a significant sensing response towards MAF. The study also observed changes in the energy levels and bandgap values of MgONT, which increased electrical conductivity. Additionally, a short recovery time for MAF desorption from the MgONT exterior was anticipated. These findings suggest that MgONT could be a potential electronic sensor for detecting and delivering MAF in biological samples.
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-g) values which increased electrical conductivity. Furthermore, a short recovery time (similar to 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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