Effect of Metal Doping on the Electronic and Optical Properties of Norepinephrine: A DFT Study on Fe, Mg, and Zn Modifications for Enhanced Bioactivity

This study investigates the metal doping effects on the electronic, optical, and biological properties of norepinephrine (NP) using Density Functional Theory (DFT) calculations. A key neurotransmitter in the human brain, NP is involved in mood regulation and cognitive processes. NP is doped with Fe, Mg, and Zn atoms, which are known to have positive impacts on brain health, to enhance its bioactivity. Comprehensive analysis is conducted on the structural characteristics, bandgap energies, FTIR spectra, UV-visible absorption, Molecular Electrostatic Potential (MEP), Fukui functions, and Density of States (DOS). It was determined that pure NP had a band gap of 5.59 eV. The bandgap was significantly reduced by doping with Fe, Mg, and Zn, to 2.791 eV, 2.28 eV, and 1.71 eV, respectively, indicating improved electron transfer capabilities. This reduction in bandgap could enhance NP's ability to interact with biological systems and increase its effectiveness in neurochemical processes linked to mood elevation and cognitive enhancement. The results demonstrate that metal-doped NP may have promising uses in neuropharmacology, contributing to the development of new therapeutic medicines for mood and brain health.