The mono- (1) and bi-nuclear (2) copper(II) complexes containing N-substituted isatin thiosemicarbazone(s) were synthesized, and characterized by analytical and spectroscopic (UV–Visible, FT-IR and EPR) techniques. Bimetallic nature of complex 2 was confirmed by single crystal X-ray crystallography. The structures predicted by spectroscopic and crystallographic methods were validated by computational studies. From the spectroscopic, crystallographic and computational data, the structures were found to be distorted square planar for 1 and distorted square pyramidal for 2. Molecular docking studies showed hydrogen bonding and hydrophobic interactions of the complexes with tyrosinase kinase receptors. Complex 1 exhibited promising cytotoxic activity against Jurkat (leukemia) cell line, and complex 2 displayed more activity against HeLa S3 (cervical) and Jurkat cell lines with the IC₅₀ values of 3.53 and 3.70 μM, respectively. Cytotoxicity of 1 (Jurkat) and 2 (Jurkat and HeLa S3) was better than that of cisplatin. Morphological changes in A549 (lung), HeLa S3 and Jurkat cell lines were examined in presence of the active complexes with the co-staining of Hoechst, AO (acridine orange) and EB (ethidium bromide) by fluorescence microscope.

合成了含有N-取代的异丁二硫代半碳环素的单（1）和双核（2）铜（II）配合物，并通过分析和光谱法（UV-Visible，FT-IR和EPR）进行了表征。配合物2的双金属性质通过单晶X射线晶体学证实。通过光谱和晶体学方法预测的结构通过计算研究得到验证。根据光谱，晶体学和计算数据，发现结构的扭曲方平面为1，扭曲的棱锥为2。。分子对接研究表明配合物与酪氨酸酶激酶受体的氢键和疏水相互作用。复合物1对Jurkat（白血病）细胞系表现出有希望的细胞毒性活性，复合物2对HeLa S3（宫颈）和Jurkat细胞系表现出更大的活性，IC ₅₀值分别为3.53和3.70μM。1（Jurkat）和2（Jurkat和HeLa S3）的细胞毒性优于顺铂。在活性复合物存在的情况下，通过荧光显微镜检查了Hoechst，AO（ac啶橙）和EB（溴化乙锭）的共染色情况，检查了A549（肺），HeLa S3和Jurkat细胞系的形态变化。