Synthesis, characterization, DFT analysis, molecular docking and anticancer investigations in colorectal carcinoma of a novel pyrazole-hydrazone zinc(II) complex

The IMP ligand and its Zn(II) complex were characterized by different spectroscopic techniques, such as FT-IR, MS and NMR spectroscopy. Density functional theory (DFT) calculations were used to elucidate their structural and electronic properties. The cytotoxic potential of both compounds was evaluated against the human colorectal carcinoma HCT116 cell line. The zinc(II) complex exhibited significantly enhanced antiproliferative activity compared to the free ligand, with an IC50 value of 24.56 μM after 48 h, while showing no cytotoxicity toward normal HEK293 cells. Colony formation and cell cycle analyses revealed that IMP-Zn significantly suppressed clonogenic growth and induced SubG0 phase accumulation, suggesting apoptosis-associated cell death. Molecular docking studies demonstrated stronger binding affinity of the zinc complex toward cancer-related molecular targets, supporting the experimental findings. Overall, these observations indicate that coordination of the pyrazole–hydrazone ligand to Zn(II) enhances its Anticancer activity, highlighting IMP-Zn as a promising zinc-based metallotherapeutic candidate for colorectal Cancer.

Supplementary Information: The online version contains supplementary material available at 10.1038/s41598-026-35664-6.

Anticancer activity; DFT; Molecular docking; Pyrazole; Schiff base.