二阳离子[CuII(Py2C(OH)2)2]2+的 SC-XRD 研究：明显的贾恩-特勒畸变、二维-S12/S9/S7 合子、XRD/HSA-相互作用、热、光谱、抗炎和对接潜力

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure Pub Date : 2024-11-19 DOI:10.1016/j.molstruc.2024.140749

Anas AlAli , Khalil Shalalin , Ahmed Abu-Rayyan , Hussien Khamees , Mohammad K. Al-Sadoon , Abdelkader Zarrouk , Mousa Al-Noaimi , Ismail Warad , Shaukath Ara Khanum

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引用次数: 0

摘要

用二(吡啶-2-基)甲酮（Py2CO）配体处理 Cu(NO3)2-3H2O，产生了[CuII(Py2CO)2](NO3)2 中间络合物，并首次引入了二元醇[CuII(Py2C(OH)2](NO3)2-H2O 二阳离子络合物，产量可观。在配位 Cu(II) 中心的同时，py2CO 原位水解，通过附带的水溶剂形成二（吡啶-2-基）甲二醇 Py2C(OH)2。因此，[CuII(Py2C(OH)2](NO3)2-H2O 的分子式通过一系列分析工具（包括 XRD 晶体学）得到了证实。X 射线衍射分析表明，[CuII(Py2C(OH)2](NO3)2-H2O 具有一个高度畸变的八面体 Cu(II) 核心，该核心被四个 N-吡啶包围，呈 CuN4 正方形排列。Py2C(OH)2的2-羟基占据了Cu(II)中心的反Z轴位置，代表了一个显著拉长的雅恩-特勒畸变八面体几何结构。除了一个水分子之外，4-羟基和 2-硝基官能团的存在在构建相互连接的紧凑晶格方面发挥了有趣的作用，因为有记录表明，通过大量的 H 键构建了多个 2D-S12/S9/S7 合子。此外，这些合子的存在对复合物的稳定性也有积极的影响，因为它表现出很高的热稳定性。抑制脂氧合酶 (LOX) 和环氧合酶 (COX-1 和 2) 的作用被用来评估所需复合物的抗炎抑制作用，此外，硅学对接被用来从理论上阐明 COX/LOX 的抗炎结果。

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SC-XRD investigation of Oh dicationic [CuII(Py2C(OH)2)2]2+: A significant Jahn Teller distortion, 2D-S12/S9/S7 synthons, XRD/HSA-interactions, thermal, spectroscopic, anti-inflammatory and docking potential

Treating of Cu(NO₃)₂·3H₂O with di(pyridin-2-yl)methanone (Py₂CO) ligand resulted the [Cu^II(Py₂CO)₂](NO₃)₂ intermediate complex was first introduced the diol [Cu^II(Py₂C(OH)₂](NO₃)₂·H₂O dicationic complex in a significant yield. In situ py₂CO hydrolysis while coordinating the Cu(II) center, forming di(pyridin-2-yl)methanediol Py₂C(OH)₂, via incidental water solvent. Accordingly, the [Cu^II(Py₂C(OH)₂](NO₃)₂·H₂O formula was confirmed using a range of analytical tools, including XRD-crystallography. The XRD analysis revealed that the [Cu^II(Py₂C(OH)₂](NO₃)₂·H₂O had a highly distorted octahedral Cu(II) core that was surrounded by four N-pyridines occupying the square planar CuN₄ arrangement. The 2‑hydroxyl group of Py₂C(OH)₂ occupied the trans-Z-axial position of the Cu(II) center, representing a significantly elongated Jahn Teller distortion octahedral geometry. The presence of the 4‑hydroxyl and 2-nitro functional groups, in addition to one water molecule, played an interesting role in building the interconnected and compact lattice since several 2D-S12/S9/S7 synthons constructed via a numerous number of H-bonds have been recorded. Moreover, the presence of such synthons reflected positively in the stability of the complex, as it demonstrated high thermal stability. Lipoxygenase (LOX) and cyclooxygenase (COX-1 and 2) inhibition were used to evaluate the desired complex as anti-inflammatory inhibitory, moreover, in silico docking was used to clarify theoretically the COX/LOX anti-inflammatory result.

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来源期刊

Journal of Molecular Structure 化学-物理化学

CiteScore

7.10

自引率

15.80%

发文量

2384

审稿时长

45 days

期刊介绍： The Journal of Molecular Structure is dedicated to the publication of full-length articles and review papers, providing important new structural information on all types of chemical species including: • Stable and unstable molecules in all types of environments (vapour, molecular beam, liquid, solution, liquid crystal, solid state, matrix-isolated, surface-absorbed etc.) • Chemical intermediates • Molecules in excited states • Biological molecules • Polymers. The methods used may include any combination of spectroscopic and non-spectroscopic techniques, for example: • Infrared spectroscopy (mid, far, near) • Raman spectroscopy and non-linear Raman methods (CARS, etc.) • Electronic absorption spectroscopy • Optical rotatory dispersion and circular dichroism • Fluorescence and phosphorescence techniques • Electron spectroscopies (PES, XPS), EXAFS, etc. • Microwave spectroscopy • Electron diffraction • NMR and ESR spectroscopies • Mössbauer spectroscopy • X-ray crystallography • Charge Density Analyses • Computational Studies (supplementing experimental methods) We encourage publications combining theoretical and experimental approaches. The structural insights gained by the studies should be correlated with the properties, activity and/ or reactivity of the molecule under investigation and the relevance of this molecule and its implications should be discussed.