Synthesis and crystal structure of a ternary copper(II) complex of 2,2′-bipyridine and picrate: Molecular docking, reactivity towards DNA and in vitro anticancer activity

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作者：

K Zheng，M Jiang，Li, Yan-Tuan，Wu, Zhi-Yong，Yan, Cui-Wei

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摘要：

A new mononuclear ternary copper(II) complex with mixed ligands of 2,2′-bipyridine (bpy) and picrate (pic), namely [Cu(bpy)(pic)2], has been synthesized and characterized by elemental analysis, molar conductivity measurement, IR and electronic spectral studies, and single-crystal X-ray diffraction. The crystal structure analysis reveals the presence of two crystallographic independent molecules in an asymmetric unit. The copper(II) atoms are in elongated octahedral coordination geometries. A three-dimensional supermolecular network is formed through non-classical C−H⋯O hydrogen bonds. The DNA-binding properties of the copper(II) complex are investigated both theoretically and experimentally, revealing that the copper(II) complex can interact with HS-DNA in the mode of intercalation, and the molecular docking of the copper(II) complex with the self-complementary DNA duplex of sequence d(ACCGACGTCGGT)2 facilitates the binding events. The in vitro anticancer activities suggest that the copper(II) complex is active against the selected tumor cell lines.

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关键词：

Ternary copper(II) complex Crystal structure Molecular docking DNA-binding Anticancer activity

DOI：

10.1016/j.molstruc.2013.10.069

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年份：

2014