Novel metal complexes with curcumin and its derivatives, taken from literature with their proposed structures^[1], were modeled in this work.

Curcumin, known for its wide spectrum of biological and pharmacological activities, is very poorly bioavailable. In this context, numerous structural analogues of curcumin, including curcuminoids, have been synthesised and studied. Furthermore, complexation of curcumin and its derivatives with metals has gained attention in recent years for improvement of its stability.

In order to gain a better insight into the molecular structure of the ligands and their metal complexes, geometric optimization and electronic properties analyses were performed using density functional theory (DFT). These calculations have been used to investigate reactivity properties and autoxidation mechanism.

The simulation results are used to discuss the antioxydant behavior of the curcumin derivatives and their metal complexes, and to predict experimentally inaccessible properties which are not reported in the reference paper.

Reference

[1] Wanninger S, Lorenz V, SubhanA  and Edelmann FT (2015) Metal complexes of curcumin – synthetic strategies, structures and medicinal applications. Chem. Soc. Rev 44 : 4986-5002