Synthesis, structural elucidation, and DNA binding behavior of a ternary copper(II) complex featuring substituted bipyridyl and dicarboxylate ligands

IF 2.4 3区 化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR
Sk Khalid Rahaman , Taposi Chatterjee , Kalamoddin Shaikh , Samim Khan , Masoom Raza Siddiqui , Saikh M. Wabaidur , Md Maidul Islam , Seikh Mafiz Alam , Mohammad Hedayetullah Mir
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引用次数: 0

Abstract

The present research study is centered around the synthesis, characterization, and biological application of a ternary mixed-ligand based binuclear Cu(II) complex [Cu2(trans-1,4-chdc)(4,4′-Me2-2,2′-bpy)2(5,5′-Me2-2,2′-bpy)2]·2(cis-H21,4-chdc)·2(BF4¯) (1) by meticulous incorporation of 4,4′-dimethyl-2,2′-bipyridine (4,4′-Me2-2,2′-bpy), 5,5′-dimethyl-2,2′-bipyridine (5,5′-Me2-2,2′-bpy) and cis- and trans- mixture of 1,4-cyclohexanedicarboxylic acid (H21,4-chdc). Hirshfeld analysis is employed to validate non-bonded interactions, demonstrating the existence of widespread π···π stacking interactions between adjacent 4,4′-Me2-2,2′-bpy ligands at a distance of 3.757 Å, forming a one-dimensional (1D) supramolecular polymer chain. The biological activity of complex 1 is explored via docking study, driven by the inherent biological inclination of the Cu(II) complexes. Agreeably, the coordination complex 1 displays a favorable binding to DNA, specifically binds to the major groove of DNA and the aromatic pyridine ring of the ligand partially intercalates into the base pairs with a binding constant (Kb) of 1.98 × 105 M−1.

Abstract Image

具有取代联吡啶和二羧酸配体的三元铜(II)配合物的合成、结构阐明和 DNA 结合行为
本研究围绕基于三元混合配体的双核 Cu(II) 复合物[Cu2(trans-1,4-chdc)(4,4′-Me2-2,2′-bpy)2(5,5′-Me2-2,2′-bpy)2]-2(cis-H21、4-chdc)-2(BF4¯)(1),通过将 4,4′-二甲基-2,2′-联吡啶(4,4′-Me2-2,2′-bpy)、5,5′-二甲基-2、2′-联吡啶(5,5′-Me2-2,2′-bpy)和 1,4-环己烷二羧酸(H21,4-chdc)的顺式和反式混合物。利用 Hirshfeld 分析验证了非键相互作用,证明相邻的 4,4′-Me2-2,2′-bpy 配体之间存在广泛的 π---π 堆叠相互作用,距离为 3.757 Å,形成了一维(1D)超分子聚合物链。根据 Cu(II)配合物固有的生物倾向,通过对接研究探讨了配合物 1 的生物活性。可以肯定的是,配位复合物 1 显示出与 DNA 的良好结合,特别是与 DNA 的主沟结合,配体的芳香吡啶环部分插入碱基对,结合常数(Kb)为 1.98 × 105 M-1。
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来源期刊
Polyhedron
Polyhedron 化学-晶体学
CiteScore
4.90
自引率
7.70%
发文量
515
审稿时长
2 months
期刊介绍: Polyhedron publishes original, fundamental, experimental and theoretical work of the highest quality in all the major areas of inorganic chemistry. This includes synthetic chemistry, coordination chemistry, organometallic chemistry, bioinorganic chemistry, and solid-state and materials chemistry. Papers should be significant pieces of work, and all new compounds must be appropriately characterized. The inclusion of single-crystal X-ray structural data is strongly encouraged, but papers reporting only the X-ray structure determination of a single compound will usually not be considered. Papers on solid-state or materials chemistry will be expected to have a significant molecular chemistry component (such as the synthesis and characterization of the molecular precursors and/or a systematic study of the use of different precursors or reaction conditions) or demonstrate a cutting-edge application (for example inorganic materials for energy applications). Papers dealing only with stability constants are not considered.
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