Under microwave irradiation, five organotin complexes were produced through the reaction of 4‐methylbenzhydrazide, sodium phenylpyruvate and corresponding dialkyltin. Fourier transform infrared spectroscopy; ¹H, ¹³C and ¹¹⁹Sn nuclear magnetic resonance spectroscopy; high‐resolution mass spectrometry; X‐ray crystallography and thermogravimetric analysis (TGA) were performed to characterise the synthesised complexes. The in vitro antitumour activity for the complexes involved was assessed using the MTT assay on the human carcinoma cells of HepG2, NCI‐H460 and MCF7. 2‐Oxo‐3‐pheny propionic acid p‐methyl benzoylhydrazone dibutyltin, C5, exhibited an intensive anticarcinoma activity. Cell apoptosis revealed that C5 mediated the cell apoptosis of HepG2 cells. DNA binding in C5 was investigated through UV‐visible absorption spectrometry and viscosity measurement. Molecular docking was performed for predicting C5‐DNA binding, which revealed C5 could be implanted into the DNA double helix.
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