Investigation of metoprolol molecule interaction with Si-doped carbon nanotube using the density functional theory (DFT)

Carbon nanotubes (CNTs) are nanomaterials that have been extensively studied experimentally and theoretically in the drug delivery and detection of drug molecules and used in many subfields of nanotechnology. In this study, the interaction of metoprolol (MTP) drug molecule with Si-doped CNT (Si-CNT) has been first investigated using the density functional theory (DFT) with M062X method 6-31G(d) basis set in vacuum and water phase conditions. The molecular parameters, structure, binding, adsorption energies, and electronic properties of the complex system formed from MTP and Si-CNT has been calculated by Density functional theory (DFT) calculations. The charge transfers between MTP and Si-CNT have been analysed and nature of the interactions were determined by the quantum theory of atoms in molecules (QTAIM). This thesis showed, using DFT calculations, that the beta-blocker drug molecule of MTP, used in the treatment of hypertension, can be delivered and detected by Si-CNTs in a vacuum phase and that it can be used as a sensor to detect this drug in wastewater.