Degree Name
MS (Master of Science)
Program
Chemistry
Date of Award
8-2024
Committee Chair or Co-Chairs
Scott Kirkby
Committee Members
Marina Roginskaya, Frank B. Hagelberg
Abstract
The research conducted focused on the oxidative intermediates of antioxidants known as Myricetin, Quercetin, and 4-Methylesutin by calculating the reaction mechanism. During this research, computational quantum chemistry on selected parts for the 3 antioxidants previously mentioned were performed to find the most stable intermediate to act as a spin trap. The hypothesis is that the intermediates found can act as spin traps which will allow longer preservation of a free radical to be identified using Electron Paramagnetic Resonance (EPR) spectroscopy. This may be because the buildup of excess free radicals in a system leads them to cause damage down to the DNA and other deleterious processes to cellular levels in those areas which leads to disease. However, current artificial spin traps in use are somewhat ineffective due to being toxic at higher levels of concentration under solubility. The goal of this research is to use the naturally occurring antioxidants Myricetin, Quercetin, and 4-Methylesutin as the trap, which will provide a more efficient detection method. This research has generated greater insight into the oxidative reaction mechanism of antioxidants.
Document Type
Dissertation - embargo
Recommended Citation
Walker, Cole, "Use of Computational Methods to Determine the Relative Thermodynamic Stability of Myricetin, Quercetin and 4-Methylesculetin for Use as Spin Traps" (2024). Electronic Theses and Dissertations. Paper 4440. https://dc.etsu.edu/etd/4440
Copyright
Copyright by the authors.
Included in
Computational Chemistry Commons, Numerical Analysis and Scientific Computing Commons, Physical Chemistry Commons