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Use of Computational Methods to Determine the Relative Thermodynamic Stability of Myricetin, Quercetin and 4-Methylesculetin for Use as Spin TrapsWalker, Cole 01 August 2024 (has links) (PDF)
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.
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