In this work, three aroylhydrazone ligands ((E)-2-hydroxy-N'-(1-(pyrazin-2-yl)ethylidene)benzohydrazide, HL1; (E)-3-hydroxy-N'-(1-(pyrazin-2-yl)ethylidene)benzohydrazide, HL2; and (E)-4-hydroxy-N'-(1-(pyrazin-2-yl)ethylidene)benzohydrazide, HL3) and their complexes with nickel (Ni(L1)2, NiL1; Ni(L2)2∙2DMF, NiL2; Ni(L3)2∙2DMF, NiL3) were prepared. The single crystal X-ray structures analysis of three compounds showed that they were neutral. The ligand adopts tridentate chelating mode. The nickel ion is six-coordinate with two O atoms and four N atoms from two ligands, and forms an octahedral arrangement. The investigation of DNA binding ability by ultraviolet and fluorescence titrations showed that NiL2 and NiL3 exhibit moderate binding affinity toward calf Thymus DNA. Spectroscopy, molecular docking, and molecular dynamics simulation indicated that NiL2 and NiL3 bind at the minor groove of DNA through intercalation.

中文翻译：

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芳酰hydr配体的镍配合物：合成，晶体结构和DNA结合特性。

在这项工作中，三个芳酰基hydr配体（（E）-2-羟基-N'-（1-（吡嗪-2-基）亚乙基）苯并酰肼HL1;（E）-3-羟基-N'-（1-（吡嗪-2-基）亚乙基）苯并肼，HL2;和（E）-4-羟基-N'-（1-（吡嗪-2-基）亚乙基）苯并肼，HL3）及其与镍的配合物（Ni（L1） 2，制备NiL1； Ni（L2）2∙2DMF，NiL2； Ni（L3）2∙2DMF，NiL3）。三种化合物的单晶X射线结构分析表明它们是中性的。配体采用三齿螯合模式。镍离子与来自两个配体的两个O原子和四个N原子六配位，并形成八面体排列。通过紫外线和荧光滴定法对DNA结合能力的研究表明，NiL2和NiL3对小牛胸腺DNA表现出中等的结合亲和力。光谱学，分子对接，