Computational Studies on the Spin Trapping Potential Of Gallic Acid On Hydroxyl Radical
Abstract
Computational Studies of the Spin trapping Potential of Gallic Acid and its Derivatives on Hydroxyl Radicals Hydroxyl radicals (OH) are among the most reactive oxygen species in biological systems, which can significantly contribute to cellular damage. Gallic acid (GA), methyl gallate (MG), and ethyl gallate (EG), which are potent naturally occurring phenolic antioxidants, have been proposed as spin-trapping agents to study radical reactions in vivo. Spin traps stabilize transient radicals via adduct formation. Despite significant interest, the relative stability of their OH spin adducts has not been previously studied using computational chemistry methods. In this study, the relative stabilities of the spin adduct formed by the addition of OH to the GA, MG, and EG framework were calculated using Hartree Fock and Density Functional Theory (DFT). Geometry optimizations and harmonic vibrational analyses were performed using correlation-consistent and augmented basis sets, and the B3LYP functional for DFT. Electronic energies were extrapolated to the complete basis set limit using two independent two-point schemes. The results showed that methyl gallate formed the most stable spin adduct at all levels of theories, with the largest stabilization energy of -12 kcal/mol.
Start Time
15-4-2026 9:00 AM
End Time
15-4-2026 12:00 PM
Room Number
Culp Ballroom 316
Poster Number
31
Presentation Type
Poster
Presentation Subtype
Posters - Competitive
Presentation Category
Science, Technology, and Engineering
Student Type
Graduate and Professional Degree Students, Residents, Fellows
Faculty Mentor
Scott Kirkby
Computational Studies on the Spin Trapping Potential Of Gallic Acid On Hydroxyl Radical
Culp Ballroom 316
Computational Studies of the Spin trapping Potential of Gallic Acid and its Derivatives on Hydroxyl Radicals Hydroxyl radicals (OH) are among the most reactive oxygen species in biological systems, which can significantly contribute to cellular damage. Gallic acid (GA), methyl gallate (MG), and ethyl gallate (EG), which are potent naturally occurring phenolic antioxidants, have been proposed as spin-trapping agents to study radical reactions in vivo. Spin traps stabilize transient radicals via adduct formation. Despite significant interest, the relative stability of their OH spin adducts has not been previously studied using computational chemistry methods. In this study, the relative stabilities of the spin adduct formed by the addition of OH to the GA, MG, and EG framework were calculated using Hartree Fock and Density Functional Theory (DFT). Geometry optimizations and harmonic vibrational analyses were performed using correlation-consistent and augmented basis sets, and the B3LYP functional for DFT. Electronic energies were extrapolated to the complete basis set limit using two independent two-point schemes. The results showed that methyl gallate formed the most stable spin adduct at all levels of theories, with the largest stabilization energy of -12 kcal/mol.
