How glucosylation triggers physical–chemical properties of curcumin: an experimental and theoretical study.

In the present study, we investigate the structures of glucosylated curcumin derivatives with DFT at B3LYP/6-31G*level. A conformational analysis is performed in order to determine the conformational minimum (GS) and rotationaltransition state (TS) of curcumin derivatives and then their electronic features are evaluated. HOMO and LUMOfrontier orbitals and maps of electron density potential (MEPs) are plotted and compared. In order to correlate theirpredicted spectroscopic properties with IR, UV–vis and NMR experimental data we extended the theoretical study onelectronic properties to different solvents (H2O, MeOH, ACN, DMSO). The main finding is that the curcuminic coremaintains the same geometrical and electronic structures in all compounds miming the metal coordination capabilityshowed by curcumin. Therefore, wemay confirm that the presence of glucose does not affect the electronic propertiesof the derivatives.