Mechanistic Study of β‐Glucogallin Extracted from Amla: DFT, Docking, and Molecular Dynamics Simulations

Reactive oxygen species (ROS) have garnered significant interest due to their role in cellular signaling and potential to induce cell death. The search for effective antioxidants from natural sources continues, with recent focus on β‐glucogallin (BGG) from Emblica officinalis (amla). Despite BGG's seven OH groups, the specific group responsible for its antioxidant properties remains unclear. Comprehensive density functional theory (DFT) calculations are conducted, revealing the predominant involvement of the hydrogen atom transfer (HAT) mechanism. Specifically, the sixth OH group exhibits high HOO• radical scavenging activity, supported by its low bond dissociation value of 87.92 kcal mol−1. Molecular docking and dynamics simulations with monoamine oxidase (MAO) and xanthine oxidase (XO) shed light on BGG's binding modes and stability within proteins. These findings provide crucial insights into BGG's antioxidant action, aiding the development of antioxidant therapies in medicinal chemistry.