Three aroylhydrazone ligands ((Z)-N′-([2,2′-bithiophen]-5-ylmethylene)-2-hydroxybenzohydrazide, HL1; (Z)-N′-([2,2′-bithiophen]-5-ylmethylene)-3-hydroxybenzohydrazide, HL2; and (Z)-N′-([2,2′-bithiophen]-5-ylmethylene)-4-hydroxybenzohydrazide, HL3) and their complexes with nickel (Ni(L1)₂, 1; Ni(L2)₂, 2; Ni(L3)₂∙DMF, 3) were synthesized and characterized by ESI-MS, NMR, IR, UV–vis and elemental analysis techniques. The molecular structure of ligand (HL2) and complexes 1–3 was confirmed by single crystal X-ray crystallography. The single crystal X-ray structure of complexes 1–3 showed a distorted square planar geometry around the metal center, and the ligands adopt a bidentate chelating mode. The interaction of calf thymus (ctDNA) with nickel(II) complexes was explored using absorption, emission spectrum, viscosity, and circular dichroism methods. These complexes exhibited moderate affinity for ctDNA through groove binding modes. The most efficient DNA binder was complex 2. The interaction of the complexes with DNA has also been supported by molecular docking study and molecular dynamics simulation. An in vitro cytotoxicity study of the complexes found low activity against human cervical (Hela) and breast (MCF-7) cancer cell lines, with the best results for complex 2, where IC50 values are 86 μM and 92 μM respectively.

三个芳酰hydr配体（（Z）-N'-（[[2,2'-联噻吩] -5-基亚甲基）-2-羟基苯并酰肼HL1 ;（Z）-N'-（[2,2'-联噻吩] -5 -ylmethyl）-3-羟基苯并肼HL2；和（Z）-N'-（[[2,2'-联噻吩-5-基亚甲基）-4-羟基苯并肼HL3）及其与镍的配合物（Ni（L1）₂，1 ;镍（L2）₂，2 ;镍（L3）₂ ∙DMF，3）的合成和表征通过ESI-MS，NMR，IR，UV-vis和元素分析的技术。配体（HL2）及其配合物的分子结构1 –通过单晶X射线晶体学证实3。复合物的单晶X射线结构1 - 3表明金属中心周围扭曲正方形平面的几何形状，并且配位体采用的二齿螯合模式。使用吸收，发射光谱，粘度和圆二色性方法探索了小牛胸腺（ct DNA）与镍（II）配合物的相互作用。这些复合物通过凹槽结合模式对ct DNA表现出中等亲和力。最有效的DNA结合物是复合物2。配合物与DNA的相互作用也得到了分子对接研究和分子动力学模拟的支持。对该复合物的体外细胞毒性研究发现，其对人宫颈癌（Hela）和乳腺癌（MCF-7）癌细胞系的活性较低，对复合物2的效果最佳，其IC50值分别为86μM和92μM。