Computational Quantum Chemical Analysis of Malvidin as a Free Radical Scavenger
Abstract
Malvidin, an anthocyanin typically found in blueberries, has been suggested to reduce oxidative stress and to act as a free radical scavenger. This research explores the antioxidant potential of malvidin by studying the reaction between the hydroxyl radical and this compound. The hypothesized outcome of this research is that the reaction between the parent molecule, malvidin, and hydroxyl radical will be exoenergic, indicating its free radical scavenging properties and ability to form more stable spin adducts with the hydroxyl radical. Free radical scavengers are molecules that protect cells from free radicals by neutralizing them to stable compounds. Antioxidant natural products are free radical scavengers used to treat and protect cells damaged by oxidative stress. This research will focus on studying free radical partial oxidation mechanism of the malvidin compound, by computational methods using the Hartree Fock Theory (HF), and Density Functional Theory (DFT), to determine the stabilization energy. Single point energy calculations will also be used to measure the stability and reactivity of the compound suggesting its potential use. Additionally, spin trapping mechanisms will be utilized to measure the reaction properties of the hydroxyl radical reacting with malvidin. In this research, all quantum chemical calculations will be conducted using NWChem and the through the web-based calculation management system, WebMO. With these calculations the free radical scavenging properties and antioxidant potential of malvidin may be thoroughly understood.
Start Time
15-4-2026 9:00 AM
End Time
15-4-2026 10:00 AM
Room Number
272
Presentation Type
Oral Presentation
Presentation Subtype
Research-in-Progress
Presentation Category
Science, Technology, and Engineering
Faculty Mentor
Kirkby Scott
Computational Quantum Chemical Analysis of Malvidin as a Free Radical Scavenger
272
Malvidin, an anthocyanin typically found in blueberries, has been suggested to reduce oxidative stress and to act as a free radical scavenger. This research explores the antioxidant potential of malvidin by studying the reaction between the hydroxyl radical and this compound. The hypothesized outcome of this research is that the reaction between the parent molecule, malvidin, and hydroxyl radical will be exoenergic, indicating its free radical scavenging properties and ability to form more stable spin adducts with the hydroxyl radical. Free radical scavengers are molecules that protect cells from free radicals by neutralizing them to stable compounds. Antioxidant natural products are free radical scavengers used to treat and protect cells damaged by oxidative stress. This research will focus on studying free radical partial oxidation mechanism of the malvidin compound, by computational methods using the Hartree Fock Theory (HF), and Density Functional Theory (DFT), to determine the stabilization energy. Single point energy calculations will also be used to measure the stability and reactivity of the compound suggesting its potential use. Additionally, spin trapping mechanisms will be utilized to measure the reaction properties of the hydroxyl radical reacting with malvidin. In this research, all quantum chemical calculations will be conducted using NWChem and the through the web-based calculation management system, WebMO. With these calculations the free radical scavenging properties and antioxidant potential of malvidin may be thoroughly understood.
