A novel series of mononuclear transition metal complexes, [Cu(L)Cl] 1, [Zn(L)Cl] 2, [Pd(L)Cl] 3, [Cd(L)I] 4, [Pt(L)Cl] 5, and [Hg(L)Cl] 6, was constructed from a pyrazole-derived Schiff ligand, HL, and characterized by physicochemical and spectroscopic methods. Fourier-transform infrared (FT-IR) spectral data showed the studied ligand to be tridentate and coordinated to the metal ions via ONO donor atoms, whereas powder X-ray diffraction (PXRD) analysis revealed the crystalline nature of all the complexes. The in vitro cytotoxicity of the studied ligand and its complexes were tested by the 3-(4,5-dimethylthiazol-2-yl)-5-(3-carboxymethoxyphenyl)-2-(4-sulfophenyl)-2H-tetrazolium (MTS) assay against the human colorectal cancer cell lines HCT116 and HT29. The results suggested that the HCT116 cell line is highly sensitive to complex 1 with a half-maximal inhibitory concentration (IC50) of 45.6 μM, while both cell lines tolerated complexes 2 and 4 better in comparison with HL. In addition, complex 1 with significant anticancer activity was analyzed by molecular docking studies to explore its binding efficacy to the cyclin-dependent kinase 2 active site.

中文翻译：

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基于安吡酮的过渡金属配合物的合成、表征、细胞毒性和分子对接研究

一系列新型单核过渡金属配合物，[Cu(L)Cl] 1, [Zn(L)Cl] 2, [Pd(L)Cl] 3, [Cd(L)I] 4, [Pt(L) Cl] 5 和 [Hg(L)Cl] 6 由吡唑衍生的 Schiff 配体 HL 构建而成，并通过物理化学和光谱方法进行表征。傅里叶变换红外 (FT-IR) 光谱数据显示所研究的配体为三齿并通过 ONO 供体原子与金属离子配位，而粉末 X 射线衍射 (PXRD) 分析揭示了所有配合物的结晶性质。所研究配体及其配合物的体外细胞毒性通过 3-(4,5-二甲基噻唑-2-基)-5-(3-羧基甲氧基苯基)-2-(4-磺基苯基)-2H-四唑鎓 (MTS) 进行测试) 针对人结肠直肠癌细胞系 HCT116 和 HT29 的测定。结果表明，HCT116 细胞系对复合物 1 高度敏感，半数抑制浓度 (IC50) 为 45.6 μM，而与 HL 相比，两种细胞系对复合物 2 和 4 的耐受性更好。此外，通过分子对接研究分析了具有显着抗癌活性的复合物 1，以探索其与细胞周期蛋白依赖性激酶 2 活性位点的结合功效。