Structural characterization of two novel, biological active chalcone derivatives, using density functional theory studies

Abstract

Xanthohumol is a prenylated chalcone derived from hops and very well known for its biological activity as an anticancer agent. We have previously reported a complete computational evaluation of two novel chalcone derivatives, substituted with diethanolamine on the second ring with increased biological activity. Herein, using density functional theory studies, we are representing a complete structural evaluation of these two molecules. It seems that the significant alterations on their spectroscopic data are responsible for their higher biological activity.