Synthesis, characterization, quantum mechanical calculations and biomedical docking studies on curcumin analogs: 2,...

The initiation of colorectal cancer is controlled by various factors, including random occurrences and genetic alterations affecting oncogenes and tumor suppressor genes.Curcumin, a significant compound extracted from turmeric, has attracted interest for its robust anticancer properties, particularly regarding its analogs, 2, 6-bisdifurfurylidene cyclohexanone (DFC) and 2, 6-bis (2, 6-dichlorobenzylidene) cyclohexanone (DCC), which were synthesized and assessed for their anticancer efficacy. A combination of spectroscopic techniques and molecular docking methods was utilized to comprehensively evaluate the interaction behaviors of DFC and DCC. The application of density functional theory (DFT) using the B3LYP/6-311G (d, p) basis set facilitated the prediction of spectroscopic properties. The molecular docking investigations conducted using the Glide docking program from Schrodinger Maestro elucidated the interactions of these drugs at the molecular level. In vitro investigations were performed to evaluate the cytotoxic efficacy of the synthesized curcumin analogs. The determined IC₅₀ values revealed that DFC displayed an IC₅₀ of approximately 82 μM, and DCC exhibited a significantly lower IC₅₀ of around 10 μM. This notable disparity highlights the potential of DFC and DCC as a more efficacious cytotoxic agent and further research be conducted on the produced chemicals in the future.