Abstract
Density functional theory has been gaining popularity for studying the radical scavenging activity of antioxidants. However, only a few studies investigate the importance of calculation methods on the radical-scavenging reactions. In this study, we examined the significance of (i) the long-range correction on the coulombic interaction and (ii) the London dispersion correction to the hydroperoxyl radical-scavenging reaction of trans-resveratrol and gnetin C. We employed B3LYP, CAM-B3LYP, M06-2X exchange-correlation functionals and B3LYP with the D3 version of Grimme’s dispersion in the calculations. The results showed that long-range correction on the coulombic interaction had a significant effect on the increase of reaction and activation energies. The increase was in line with the change of hydroperoxyl radical’s orientation in the transition state structure. Meanwhile, the London dispersion correction only had a minor effect on the transition state structure, reaction energy and activation energy. Overall, long-range correction on the coulombic interaction had a significant impact on the radical-scavenging reaction.
Highlights
Radical scavenging is an important property of antioxidants
We have reported the effect of long-range and dispersion correction on the hydroperoxyl radicalscavenging reaction of trans-resveratrol and gnetin C
We found that long-range correction on the coulombic interaction, which was included in CAM-B3LYP, showed significant effects on the reaction
Summary
Radical scavenging is an important property of antioxidants. It is the act of antioxidant to deactivate or remove free radicals to prevent oxidative damage in the biological system. A common radical scavenging example is the inhibition process of lipid peroxidation. An antioxidant scavenges the peroxyl radical to stop the chain reaction, which leads to lipid peroxidation. A phenolic antioxidant, such as resveratrol, is known to scavenge the peroxyl radical by donating its hydrogen atom [1]. The hydrogen donation can be affected by non-covalent interactions such as hydrogen bonding and steric repulsion in the system. It is expected that non-covalent interactions significantly influence the activity of phenolic antioxidant [2]
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