Pyrazoline-based chalcone derivatives and their Cu(II) complexes: Synthesis, molecular docking study, and anti-cancer evaluation against MCF-7 and A549 cancer cells

Pyrazoline derivatives (3a-f) and their copper(II) complexes were synthesized and characterized using spectroscopic methods. The in vitro cytotoxic activities of selected compounds against the human cancer cell lines (MCF-7) and (A549) were evaluated by MTT assay. 1-(3-(2,4-Dimethoxyphenyl)-5-(p-tolyl)-4,5-dihydro-1H-pyrazol-1-yl)ethan-1-one (3f) displayed a significant cytotoxic activity with IC50 values of 30.39 and 31.34 μg/mL, against MCF-7 and A549, respectively. Copper(II)-pyrazoline complex (3eCu) exhibited a significant cytotoxic activity, with IC50 values of 5.77 and 4.10 μg/mL against MCF-7 and A549, respectively. Molecular docking study showed the best binding poses of 3f and copper(II)-pyrazoline complex (3eCu) with the proteins 5T92 and 4JPS, respectively. The absorption, distribution, metabolism, and excretion profile and pharmacokinetic predictions revealed that complex 3eCu met all parameters within acceptable ranges.. KEYWORDS :Anticancer activity, Copper(II) complexes, Chalcone, Molecular docking, Pyrazoline.