Mechanistic Evaluation of Radical Scavenging Pathways in Ginger Phenolics: A DFT Study of 6-Gingerol, 6-Shogaol, and 6-Paradol.

ABSTRACT: Understanding the molecular determinants of antioxidant activity in natural phenolic compounds is essential for explaining their biological performance and designing new radical scavengers. In this work, the radical-scavenging mechanisms of three major ginger phenolics-6-gingerol (GIN), 6-shogaol (SHO), and 6-paradol (PAR)-were systematically investigated using density functional theory (DFT) thermochemistry at the M06-2X/6-31+G(d,p) level in the gas phase, benzene, and water. Three canonical pathways-hydrogen atom transfer (HAT), single-electron transfer followed by proton transfer (SET-PT), and sequential proton loss-electron transfer (SPLET)-were evaluated through full optimization and frequency calculations at 298.15 K, combined with the SMD solvation model. Frontier molecular orbital

SUBMITTER: Lgaz H 

PROVIDER: S-EPMC12652960 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature