A novel series of Ni(II)-Schiff base complexes were synthesized from five hydrazide derivatives. All new synthesizes were fully characterized applying analytical and spectral techniques. 1:1 molar-ratio (M:L) was the main ratio isolated that represented by neutral bi-dentate mode of bonding. Square-planer configuration was the only structural formula proposed for all faintly-colored Ni(II) complexes. Such structural forms were supported by UV–Vis data as well as diamagnetic characteristic. All investigated compounds were configured to reach optimum forms by Gaussian09 program under RTD-B3LYP-FC method. Also, HyperChem (8.1) program was implemented towards Ni(II) complexes to extract QSAR parameters after energy-minimization. Fundamental data were obtained after computational execution, among that which offer a good expectation for Ni(II)-5c, Ni(II)-5d and Ni(II)-5e complexes in aimed application field (therapeutic). MOE-docking approach was considered for all Ni(II) complexes versus 3s7s protein, to signify inhibition-characteristic and rank that. The interaction parameters presented Ni(II)-5c, Ni(II)-5d and Ni(II)-5e complexes, as a best anti-tumor inhibitors, which exactly appeared in laboratory screening.

中文翻译：

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Ni（II）-席夫碱复合物的刻意表征：有望与MOE对接方法相匹配的体外抗癌功能。

从五个酰肼衍生物合成了一系列新颖的Ni（II）-席夫碱配合物。应用分析和光谱技术对所有新合成物进行了全面表征。1：1摩尔比（M：L）是分离的主要比率，以中性双齿键合模式表示。方形平面构型是针对所有浅色Ni（II）配合物提出的唯一结构式。UV-Vis数据以及抗磁特性支持了这种结构形式。通过RTD-B3LYP-FC方法，通过Gaussian09程序将所有研究的化合物配置为达到最佳形式。此外，针对镍（II）配合物实施了HyperChem（8.1）程序，以在能量最小化后提取QSAR参数。计算完成后获得了基本数据，其中对Ni（II）-5c的期望值很高，Ni（II）-5d和Ni（II）-5e配合物在目标应用领域（治疗）。考虑了所有Ni（II）复合物与3s7s蛋白的MOE对接方法，以表明其抑制特性并对其进行排名。相互作用参数表明，Ni（II）-5c，Ni（II）-5d和Ni（II）-5e复合物是最好的抗肿瘤抑制剂，正好出现在实验室筛查中。