Full Spectroscopic Characterization and Cytotoxicity Activity of Synthetic Dibenzalacetone Derivatives

•Bis-chalcones DB ethoxy and DB chlorine were synthetized•DFT calculations were done•Characterization by NMR, Raman, IR and complete vibrational assignment is provided•Cytotoxicity promising results against cancer cells HCT-116•Druglikeness tests passed all Lipinski R05 rules Dibenzalacetone derivatives are organic compounds formed by two α,α′ active sites that provide a large relocation of π-electrons. They have great polarizability that make them excellent chromophore and draw attention for their biological properties, mainly for their activity against nasopharyngeal, oral, colon, prostate and cervical cancer. Two dibenzalacetone derivatives, (1E,4E)-1,5-bis(4-ethoxyphenyl)penta-1,4-dien-3-one and (1E,4E)-1,5-bis(4-chlorophenyl)penta-1,4-dien-3-one, were synthesized. Spectroscopic characterizations as well as vibrational assignments were predicted using density Functional Theory (DFT) calculations with B3LYP exchange-correlation functional. Cytotoxicity assays of the synthesized compounds were performed against HCT-116, SNB and PC3 cells, showing promising results against cancer cells HCT-116. [Display omitted]