Theoretical elucidation on the antioxidant mechanism of curcumin: a DFT study

Org Lett. 2002 Aug 22;4(17):2909-11. doi: 10.1021/ol0262789.

Abstract

[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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Antioxidants / chemistry*
  • Curcumin / chemistry*
  • Hydrogen / chemistry
  • Models, Chemical
  • Phenol / chemistry
  • Thermodynamics

Substances

  • Antioxidants
  • Phenol
  • Hydrogen
  • Curcumin