Theoretical study of the impact of metal complexation on the reactivity properties of Curcumin and its diacetylated derivative as antioxidant agents.

The chemical behavior of Curcumin and its derivatives as antioxidant and metal chelator has become the subject of intense experimental research. In this work, a theoretical study was conducted with the aim to investigate whether the acetylation of the aromatic group in Curcumin, which makes it more lipophilic, will alter its biological activities. Also, we selected from the literature metal complexes of Curcumin and its diacetylated derivative with Ga(III) and In(III), in order to discriminate the molecular active sites of the investigated molecules in which the oxidative process occurs and to obtain information about their antioxidation mechanisms. The geometrical structures and electronic properties of these compounds have been obtained using the density functional theory (DFT) method, known for its accurate results. As our other objective is to understand the factors driving biological behavior of all the studied compounds as well as the impact of the metal complexation of Curcumin and its diacetylated derivative, we provided here evidences to explain experimental observations from a molecular reactivity perspective.