Theoretical study on the radical scavenging activity and mechanism of four kinds of Gnetin molecule
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Updated: Oct 6, 2025

A Protocol for Detecting and Scavenging Gas-phase Free Radicals in Mainstream Cigarette Smoke
Published on: January 2, 2012
Yaxuan Shang1, Xiangzhou Li1, Zhaoshuang Li1
1School of Materials Science and Engineering, Central South University of Forestry and Technology, Changsha 410004, P. R. China.
Abstract:
As an important subgroup of resveratrol oligomers, Gnetins received much attention due to their antioxidants. The four Gnetin molecules are divided into two major categories according to different structures, type-A (Gnetin-C, Gnetin-D) and type-B (Gnetin-L, Gnetin-F). Density functional theory (DFT) has been performed thermodynamically and kinetically in detail to analyze the structure and antioxidant activity of four Gnetins toward OH/OOH radical in the gas and solvents phase with four possible antioxidant mechanisms, namely, Hydrogen-atom transfer (HAT), Single electron transfer followed by proton transfer (SET-PT), Sequential proton-loss electron transfer (SPLET), and Radical adduct formation (RAF). From these calculations; Gnetins' order of antioxidant activity was estimated as: Gnetin-C ≈ Gnetin-L > Resveratrol > Gnetin-D > Gnetin-F. All investigations suggested that type A has a higher radical scavenging activity compared to type B. On the basis of the structure-activity relationship, type A structure may have more vital antioxidant potential in the future.
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