Design, Synthesis, Molecular Docking Anticancer, Antiproliferative and Antioxidant Studies of Novel Chalcones Derivatives

A series of chalcones were synthesized and characterized by different spectroscopic techniques. The antioxidant properties of the compounds were evaluated through different free radical-scavenging assays. It was observed that some compounds exhibited strong scavenging activity against nitric oxide, DPPH, and hydroxyl radicals. The synthesized compounds exhibited less cytotoxicity against the normal CHO cell line. The MTT assay exhibited that the compounds with per cent viability of cells (70–90% at 21 µM) inhibited the selected human cancer (MCF-7 and HepG2) cell lines more effectively as compared to standard doxorubicin (90–95% at 18 µM concentrations). Further, the ADME properties were calculated to conclude a list of safe and effective compounds. The molecular docking revealed that some compounds were the most effective compounds in inhibiting CDK2 and the interaction studies show the hydrogen bond interaction was found with LYS33, LEU83, and ASP145. Overall, these compounds were obtained as lead compounds as potential anticancer, antioxidant, and antiproliferative agents.