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

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Bibliographic Details
Title: Effect of Metal Doping on the Electronic and Optical Properties of Norepinephrine: A DFT Study on Fe, Mg, and Zn Modifications for Enhanced Bioactivity
Authors: Ala Hssaın, Mehmet Hanifi Kebiroglu
Source: Volume: 8, Issue: 11-14
Journal of Physical Chemistry and Functional Materials
Publisher Information: Journal of Physical Chemistry and Functional Materials, 2025.
Publication Year: 2025
Subject Terms: Atomic and Molecular Physics, Atom ve Molekül Fiziği, Norepinephrine, DFT, Fe, Mg, Zn, FTIR, UV-vis, Fukui Function
Description: 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.
Document Type: Article
File Description: application/pdf
ISSN: 2651-3080
DOI: 10.54565/jphcfum.1590176
Access URL: https://dergipark.org.tr/tr/pub/jphcfum/issue/92513/1590176
Accession Number: edsair.doi.dedup.....4655777bb619a63a0e15a24c95a7bde3
Database: OpenAIRE
Description
Abstract: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.
ISSN:26513080
DOI:10.54565/jphcfum.1590176