基于3-乙酰基吡啶缩氨基硫脲的含杂配体的单核金属（II）配合物的结构和生物学研究,Applied Organometallic Chemistry

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基于3-乙酰基吡啶缩氨基硫脲的含杂配体的单核金属（II）配合物的结构和生物学研究
Applied Organometallic Chemistry ( IF 3.7 ) Pub Date : 2023-08-06 , DOI: 10.1002/aoc.7203
Salima A. BenGuzzi ₁ , Amrajaa S. Abubakr ₂ , Safaa S. Hassan ₃

Affiliation

席夫碱（3-APT）是由3-乙酰基吡啶和氨基硫脲的胺基缩合产生的双齿配体。成功获得了金属螯合物，其分子式为[Cu(3-APT) ₂ X]X、[Ni(3-APT) ₂ ]X ₂ .H ₂ O和[Pd(3-APT)X ₂ ]（其中3-APT = 3-乙酰基吡啶缩氨基硫脲且 X = Cl ⁻）。通过各种物理化学工具进行表征。研究的 (3-APT) 配体具有两个通过偶氮甲碱氮和硫代羰基硫的供体位点。表征工具观察到两种不同几何形状的存在。镍 (II) 和钯 (II) 螯合物的情况为方形平面结构，铜 (II) 络合物的情况为方形金字塔结构。表征涉及¹(3-APT) 配体及其方形平面 Pd (II) 和 Ni (II) 螯合物的 HNMR 研究。利用密度泛函理论对合成的配体及其螯合物进行结构优化。使用不同类型的细菌评估抗菌活性，显示出优异的结果。选择乳腺（MCF-7）细胞系来研究所形成的化合物的细胞毒性作用。钯(II)络合物是细胞毒性最强、IC ₅₀值最小的有效化合物。进行了进一步的理论分子对接研究，以观察所选蛋白质在与我们的化合物相互作用过程中的活性位点。

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Structural and biological studies of mononuclear metal (II) complexes containing hetero ligand based on 3-acetylpyridine thiosemicarbazone

The Schiff base (3-APT) was a bidentate ligand produced from the condensation between 3-acetylpyridine and the amine group of thiosemicarbazide. Metal chelates were successfully obtained with formulas [Cu(3-APT)₂X]X, [Ni(3-APT)₂]X₂.H₂O and [Pd(3-APT)X₂] (where 3-APT = 3-acetylpyridine thiosemicarbazone and X = Cl⁻). The characterization was performed by various physicochemical tools. The studied (3-APT) ligand had two donor sites through both azomethine nitrogen and thiocarbonyl sulfur. The characterization tools observed the presence of two different geometric shapes. The square planar structure in the case of both nickel (II) and palladium (II) chelates and the square pyramidal structure in the case of copper (II) complex. The characterization involved a ¹HNMR study for the (3-APT) ligand and its square planar Pd (II) and Ni (II) chelates. The density functional theory was used to structurally optimize the synthesized ligand and its chelates. The antibacterial activity was evaluated using different types of bacteria showing superior results. The breast (MCF-7) cell line was selected to investigate the cytotoxic effect of formed compounds. The palladium (II) complex was the most cytotoxic effective compound with the least IC₅₀ value. Further theoretical molecular docking study was performed to observe the active sites in the selected proteins during their interactions with our compounds.

更新日期：2023-08-06

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