A computational study of the electronic structure and the chemical activity of curcumin and some novel curcuminoids by density functional theory

Structural modification of curcumin represents a strategy to improve its stability, water solubility, pharmaceutical properties and bioactivity. In this context, numerous structural analogues of curcumin, including curcuminoids, have been developed. In this paper, the precise density functional theory computations were used for investigating the electronic and geometrical structure of curcumin and some of its derivatives. The chemical activity of the considered molecules was investigated with the help of the global softness and hardness concepts. Among the studied molecules, bisdemethoxycurcumin had the most chemical activity and hexahydrocurcumin had the most stable structure. Among two isomers of the curcumin, the enol isomer was found to be active.