The sensing behavior of MgO nanotube to thiopropamine drug via DFT investigation
نویسندگان
1 Department of Polymer and Materials Chemistry, Faculty of Chemistry and Petroleum Sciences, Shahid Beheshti University, 19839-63113, Tehran, Iran
2 Department of Chemistry, Payame Noor University, PO BOX 19395-3697, Tehran, Iran
3 Department of Chemistry, Payame Noor University, PO BOX 19395-3697, Tehran, Iran
doi
10.22034/crl.2024.457011.1335چکیده
This work mainly aimed to develop a sensor based on MgO nanotubes (MgONTs) to detect thiopropamine (TP) using density functional theory (DFT). The abuse of drugs has major negative effects, and measures are to be implemented throughout the world to detect and control illegal drugs, e.g., TP. As a result, it is necessary to detect the TP drug in biological settings. The sensing characteristics of MgONTs for TP detection purposes were evaluated using DFT. MgONTs were found to have remarkable reactivity toward TP molecules and had a sensing response of 298.11. In addition, the HOMO and LUMO energy levels and therefore, the energy gap were significantly shifted by TP adsorption. The reduced energy gap was observed to raise electrical conductivity. The recovery time was short for TP desorption from the MgONT surface (nearly 18.67 ms). It can be said that MgONTs can be both efficient and effective electronic sensors of TP and a promising drug delivery system (DDS) for the TP drug in biological applications.
