Theoretical elucidation on the antioxidant mechanism of curcumin: a DFT study.
[reaction: see text] Bond dissociation enthalpies (BDEs) for the curcumin-related compounds have been calculated using density functional theory (DFT) methods. It was found that the antioxidant mechanism of curcumin was a H-atom abstraction from the phenolic group, not from the central CH2 group in the heptadienone link. Curcumin, methylcurcumin, and half-curcumin had similar O-H BDEs, indicating that the two phenolic groups in curcumin were independent of each other.
Sun
You-Min
YM
Institute of Theoretical Chemistry, Shandong University, Jinan, 250100, P. R. China.
Zhang
Hong-Yu
HY
Chen
De-Zhan
DZ
Liu
Cheng-Bu
CB
D000975:Antioxidants / Q000737:chemistry*; D003474:Curcumin / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry; D008956:Models, Chemical; D019800:Phenol / Q000737:chemistry; D013816:Thermodynamics
D000975:Antioxidants; D019800:Phenol; D006859:Hydrogen; D003474:Curcumin