As the global burden of cancer treatment is increasing simultaneously with population growth and severe aging,12 enaminones(3a～3l)were designed and synthesized to obtain potential antitu-mor drugs with superior properties.The structures of the compounds were confirmed by 1H NMR,fol-lowed by molecular docking of the target products with eight target proteins related to antitumor to pre-dict their activities using Schrödingers Maestro software,and verified by MTT(thiazolyl blue)assay.The docking results were visualized and analyzed by Discovery Studio software to further clarify the binding modes.The results showed that the yields of most compounds were good to excellent,and the target products were bound to all eight proteins to different degrees.The target compounds could bind to the amino acid residues near the active sites of the target proteins through various intermolecular forces,such as Pi-Alkyl bonding,hydrogen bonding and van der Waals force,and then produce anti-cancer effects.Among them,compound 3f had the best docking effect with the target protein VEG-FR2,which was generally superior to the other seven target proteins with strong binding affinity.In ad-dition,compound 3f showed better antiproliferative activity than cisplatin against leukemia cells(K562),and compound 3b showed better antiproliferative activity than cisplatin against cervical canc-er cells(Hela).This study may lay a certain foundation for the development of target-based antitumor drugs.
维普
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