New mononuclear Fe(III), Co(II), Ni(II), Cu(II), and Zn(II) complexes incorporating 4-{[(2 hydroxyphenyl)imino]methyl}phenyl-4-methylbenzenesulfonate (HL): Synthesis, characterization, theoretical, anti-inflammatory, and molecular docking investigation,Applied Organometallic Chemistry

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New mononuclear Fe(III), Co(II), Ni(II), Cu(II), and Zn(II) complexes incorporating 4-{[(2 hydroxyphenyl)imino]methyl}phenyl-4-methylbenzenesulfonate (HL): Synthesis, characterization, theoretical, anti-inflammatory, and molecular docking investigation
Applied Organometallic Chemistry ( IF 3.7 ) Pub Date : 2022-03-13 , DOI: 10.1002/aoc.6665
Nadia A. A. Elkanzi ₁ , Ali M. Ali ₂ , Hajer Hrichi ₁ , Aly Abdou ₂

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Herein, new Fe(III), Co(II), Ni(II), Cu(II), and Zn(II) complexes incorporating 4-{[(2-hydroxyphenyl)imino]methyl}phenyl 4-methylbenzenesulfonate Schiff-base ligand (HL) were designed, synthesized, and characterized. The structure of the new compounds was elucidated based on spectroscopic techniques (nuclear magnetic resonance [NMR], ultraviolet–visible [UV-vis], infrared [IR], mass), magnetic, conductivity, thermal analysis (thermogravimetric analysis [TGA], differential thermal analysis [DTA]) measurements, in addition to complex stoichiometry determination using molar ratio and Job's methods. The new complexes showed an interesting structural variation: square-planar (in the case of NiL), tetrahedral (in the case of CuL), and octahedral (in the case of FeL₂, CoL₂, and ZnL₂). Furthermore, density functional theory (DFT) calculations were performed to obtain deep insights into the structural features, orbital interactions, and electronic chemical descriptors evaluation. Moreover, the anti-inflammatory behavior of the titled compounds was in vitro investigated. Interestingly, the ZnL₂ complex showed the highest activity, whereas the CuL complex showed the lowest activity compared with the other compounds. In order to ascertain the bioactivity of the present compounds, their efficacy was compared with previously reported compounds showing high activity. The anti-inflammatory activity was supported by molecular docking analysis against cyclooxygenase-2 (COX-2) enzyme (PDB ID: 5IKT), which confirms the bioactivity behavior. The obtained results indicated that the titled compounds could be promising anti-inflammatory candidates.

中文翻译：

含有 4-{[(2 羟基苯基)亚氨基]甲基}苯基-4-甲基苯磺酸盐 (HL) 的新型单核 Fe(III)、Co(II)、Ni(II)、Cu(II) 和 Zn(II) 配合物：合成、表征、理论、抗炎和分子对接研究

在此，新的 Fe(III)、Co(II)、Ni(II)、Cu(II) 和 Zn(II) 配合物包含 4-{[(2-羟基苯基)亚氨基]甲基}苯基 4-甲基苯磺酸盐席夫碱设计、合成和表征配体（HL）。基于光谱技术（核磁共振 [NMR]、紫外-可见 [UV-vis]、红外 [IR]、质量）、磁、电导率、热分析（热重分析 [TGA]、差热分析 [DTA]) 测量，以及使用摩尔比和 Job 方法的复杂化学计量测定。新的配合物显示出有趣的结构变化：方形平面（在 NiL 的情况下）、四面体（在 CuL 的情况下）和八面体（在 FeL ₂、CoL ₂和 ZnL的情况下）₂ )。此外，还进行了密度泛函理论 (DFT) 计算，以深入了解结构特征、轨道相互作用和电子化学描述符评估。此外，在体外研究了标题化合物的抗炎行为。有趣的是，ZnL ₂复合物表现出最高的活性，而与其他化合物相比，CuL 复合物表现出最低的活性。为了确定本发明化合物的生物活性，将它们的功效与先前报道的显示出高活性的化合物进行了比较。抗炎活性得到了对环氧合酶 2 (COX-2) 酶 (PDB ID: 5IKT) 的分子对接分析的支持，这证实了生物活性行为。获得的结果表明，标题化合物可能是有希望的抗炎候选物。

更新日期：2022-03-13

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