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首页> 外文期刊>RSC Advances >A family of mixed-ligand oxidovanadium(V) complexes with aroylhydrazone ligands: a combined experimental and computational study on the electronic effects of para substituents of hydrazone ligands on the electronic properties, DNA binding and nuclease activities
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A family of mixed-ligand oxidovanadium(V) complexes with aroylhydrazone ligands: a combined experimental and computational study on the electronic effects of para substituents of hydrazone ligands on the electronic properties, DNA binding and nuclease activities

机译：具有芳酰hydr配体的混合配体氧化钒（V）配合物家族：ligand配体的对位取代基对电子性能，DNA结合和核酸酶活性的电子影响的组合实验和计算研究

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A new series of mixed-ligand oxidovanadium(V) complexes [(VO)-O-V(HL1-4)(hq)] (1-4) have been synthesized using 2-hydroxybenzoylhydrazones of 2-hydroxyacetophenone and its 5-substituted derivatives (H3L1-4) along with 8-hydroxyquinoline (Hhq) as co-ligand. The complexes were characterized by elemental analyses, magnetic susceptibility measurements and various spectroscopic methods. Their electrochemical behaviour is also reported. X-ray crystallographic investigations of 1-4 show the presence of distorted octahedral geometries with O4N2 coordination environments for each of the four complexes. lambda(max) values for the ligand-to-metal-charge-transfer (LMCT) transition, E-1/2 values and the chemical shift parameters (delta) for the V-51 NMR spectra of the complexes exhibit a linear relationship with the Hammett constant (sigma) of the substituents. DFT methods were used to predict the bond lengths, bond angles, lmax values for electronic transitions and d values of V-51 NMR spectra, all of which are found to be in good agreement with experimental results. The stability of the complexes was also examined. All the complexes exhibit DNA binding activity with CT-DNA either by minor groove binding mode (for 1 and 4) or by partial intercalation mode (for 2 and 3). The complexes were also tested for DNA nuclease activity with pUC19 plasmid DNA and were found to produce both nicked coiled and linear forms. The DNA binding and nuclease activities of the complexes follow the order: 3 > 2 > 1 > 4, which is also the hydrazone ligands' basicity order, suggesting that the binding and cleavage efficiencies are proportional to the electron density on the vanadium centre. The results of DNA binding experiments are further supported by molecular docking studies.
机译：使用2-羟基苯乙酮的2-羟基苯甲酰hydr及其5-取代的衍生物合成了一系列新的混合配体氧化钒（V）络合物[（VO）-OV（HL1-4）（hq）]（1-4）。 H3L1-4）和8-羟基喹啉（Hhq）作为共配体。通过元素分析，磁化率测量和各种光谱学方法对复合物进行表征。还报道了它们的电化学行为。 1-4的X射线晶体学研究表明，对于四个配合物中的每个配合物，O4N2配位环境都存在扭曲的八面体几何形状。配合物到金属电荷转移（LMCT）的lambda（max）值，配合物的V-51 NMR光谱的E-1 / 2值和化学位移参数（delta）与取代基的哈米特常数（sigma）。使用DFT方法预测键长，键角，电子跃迁的lmax值和V-51 NMR光谱的d值，所有这些都与实验结果非常吻合。还检查了复合物的稳定性。所有复合物都通过小沟结合模式（对于1和4）或部分插入模式（对于2和3）表现出与CT-DNA的DNA结合活性。还用pUC19质粒DNA测试了复合物的DNA核酸酶活性，发现该复合物产生带切口的卷曲和线性形式。复合物的DNA结合和核酸酶活性遵循以下顺序：3> 2> 1> 4，这也是配体的碱性顺序，这表明结合和裂解效率与钒中心的电子密度成正比。 DNA结合实验的结果得到分子对接研究的进一步支持。

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