Abstract

A mononuclear nickel(II) complex, [Ni(o-van-tris)₂]·2H₂O (o-van-tris = Schiff base derived from o-vanillin and tris(hydroxymethyl)aminomethane), has been synthesized and structurally characterized. The single crystal structure shows a distorted octahedron geometry coordinated with Ni(II) atom, and 2 D plane structure has formed by O–H···O hydrogen bond interactions. An analysis to ascertain intermolecular interactions of the complex was performed based on the Hirshfeld surfaces and their associated two-dimensional fingerprint plots. The binding properties of the nickel(II) complex with CT-DNA have been investigated by spectroscopic methods and molecular docking. Absorption and fluorescence spectral studies reveal that the complex interacts with DNA through hydrogen bond and hydrophobic interactions with the DNA base pairs. Molecular docking studies show that the complex effectively docks in the major groove of DNA. The DNA cleavage experiment was performed by gel electrophoretic assay, indicating that DNA cleavage activity of the complex is concentration dependent and much sensitive to ionic strength. The efficient cleavage mediated via hydrolytically cleaving pathway.

Communicated by Ramaswamy H. Sarma

摘要

一种单核镍 (II) 配合物，[Ni( o -van-tris) ₂ ]·2H ₂ O ( o -van-tris = Schiff 碱源自o-香草醛和三（羟甲基）氨基甲烷），已被合成和结构表征。单晶结构显示出与Ni(II)原子配位的扭曲八面体几何结构，通过O-H···O氢键相互作用形成二维平面结构。基于 Hirshfeld 表面及其相关的二维指纹图进行了确定复合物分子间相互作用的分析。已经通过光谱方法和分子对接研究了镍 (II) 复合物与 CT-DNA 的结合特性。吸收和荧光光谱研究表明，复合物通过氢键和与 DNA 碱基对的疏水相互作用与 DNA 相互作用。分子对接研究表明，该复合物有效地对接在 DNA 的大沟中。DNA 切割实验是通过凝胶电泳测定进行的，表明复合物的 DNA 切割活性是浓度依赖性的，并且对离子强度非常敏感。通过水解裂解途径介导的有效裂解。

由 Ramaswamy H. Sarma 交流