Is curcumin a good scavenger of reactive oxygen species? A computational investigation

Abstract

A computational analysis of chemical structures and biomolecular properties of curcumin, the most important component of turmeric, are carried out by means of state-of-the-art methods of calculations. High-level ab initio calculations (G4) along with reliable methods of density functional theory have been used to study all probable mechanisms of curcumin with reactive oxygen species including hydrogen atom transfer, single electron transfer, radical adduct formation and sequential proton loss electron transfer. The calculations have been carried out in solutions of water and n-octanol in order to mimic the role of blood serum and lipid environment in human bodies. Radical stabilization energies are also studied to explore the radical scavenging ability of curcumin and other related derivatives. With the aim of designing more effective species in terms of improved antioxidant activity and solubility, some curcumin-like molecules with different substituents have been also investigated.