A binuclear copper(II) complex based on hydrazone ligand: Characterization, molecular docking, and theoretical and antimicrobial investigation,Applied Organometallic Chemistry

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A binuclear copper(II) complex based on hydrazone ligand: Characterization, molecular docking, and theoretical and antimicrobial investigation
Applied Organometallic Chemistry ( IF 3.7 ) Pub Date : 2021-09-22 , DOI: 10.1002/aoc.6461
Pedro H. de O. Santiago ₁ , Eduardo de A. Duarte ₁ , Érica C. M. Nascimento ₂ , João B. L. Martins ₂ , Mariana S. Castro ₃ , Claudia C. Gatto ₁

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A new binuclear copper(II) complex [Cu₂L₂(μ-SO₄)(dmf)] with the 2-acetylpyridinebenzoylhydrazone (HL) ligand was synthesized and characterized by elemental analysis, Fourier transform infrared (FT-IR), ultraviolet–visible (UV–Vis), single-crystal X-ray diffraction, density functional theory (DFT), and molecular docking studies. The crystal structure revealed each copper(II) atom coordinated to the NNO chelating system of the anionic hydrazone ligand and a sulfate bridged. The copper ions are connected by a sulfate bridge, which keeps a distance of 3.292(3) Å between the two copper(II) centers. Additionally, only one of the copper(II) atoms is coordinated to the oxygen atom of the N,N-dimethylformamide (dmf) solvent molecule, resulting in two different geometry to each metal center. Cu···O interactions are observed for the secondary coordination sphere of Cu1 and Cu2 atoms with distances of 2.545(2) and 2.821(3) Å, respectively. Theoretical studies with DFT were performed to optimize the geometry of the complex and investigate its spectroscopic properties supporting the experimental results. Two different approaches were used in computational calculations, the plane wave using Perdew–Burke–Ernzerhof (PBE) functional and the localized basis set using the following functionals: B3LYP, B3PW91, CAM-B3LYP, LC-wPBE, M06-2X, ωB97-XD, PBE1PBE, and HSEH1PBE. The in vitro antibacterial potential of the new complex was evaluated against pathogenic bacteria and fungi and compared with the free ligand. The molecular docking was used to predict the inhibitory activity of the ligand and complex against one Gram-positive bacteria (Enterococcus faecalis), one Gram-negative bacteria (Enterobacter aerogenes), and one fungi (Candida albicans) species.

中文翻译：

基于腙配体的双核铜 (II) 配合物：表征、分子对接以及理论和抗菌研究

合成了一种新型双核铜(II)配合物[Cu ₂ L ₂ (μ-SO ₄ )(dmf)]与2-乙酰吡啶苯甲酰腙(HL)配体,并通过元素分析、傅里叶变换红外(FT-IR)、紫外– 可见光 (UV–Vis)、单晶 X 射线衍射、密度泛函理论 (DFT) 和分子对接研究。晶体结构显示每个铜 (II) 原子与阴离子腙配体的NNO螯合系统和硫酸盐桥接。铜离子通过硫酸盐桥连接，两个铜 (II) 中心之间的距离为 3.292(3) Å。此外，只有一个铜 (II) 原子与N的氧原子配位，N-二甲基甲酰胺 (dmf) 溶剂分子，导致每个金属中心有两种不同的几何形状。Cu···O的相互作用在Cu1和Cu2原子的二级配位球中观察到，距离分别为2.545(2)和2.821(3) Å。使用 DFT 进行理论研究以优化复合物的几何形状并研究支持实验结果的光谱特性。在计算计算中使用了两种不同的方法，使用 Perdew-Burke-Ernzerhof (PBE) 泛函的平面波和使用以下泛函的局部基组：B3LYP、B3PW91、CAM-B3LYP、LC-wPBE、M06-2X、ωB97- XD、PBE1PBE 和 HSEH1PBE。评估了新复合物对病原菌和真菌的体外抗菌潜力，并与游离配体进行了比较。粪肠球菌）、一种革兰氏阴性菌（产气肠杆菌）和一种真菌（白色念珠菌）。

更新日期：2021-09-22

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