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首页> 外文期刊>RSC Advances >Nickel(II) and copper(II) complexes constructed with N2S2 hybrid benzamidine-thiosemicarbazone ligand: synthesis, X-ray crystal structure, DFT, kinetico-catalytic and in vitro biological applications
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Nickel(II) and copper(II) complexes constructed with N2S2 hybrid benzamidine-thiosemicarbazone ligand: synthesis, X-ray crystal structure, DFT, kinetico-catalytic and in vitro biological applications

机译：用N 2 S2杂交苯胺酰胺 - 硫代吡啶唑酮配体构建的镍（II）和铜（II）配合物：合成，X射线晶体结构，DFT，血管催化和体外生物应用

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With the aim of assessing whether transition metal complexes might be utilized as efficient biocatalysts and biological drugs, new monofunctional nickel(II) and copper(II) complexes of types NiL (1) and CuL (2) [H2L = N-(N',N'-diethylaminothiocarbonyl)benzimidoyl chloride-2-aminoacetophenone-N-methylthiosemicarbazone] were synthesized. The compounds are remarkably stable and were obtained in good yields. Structural elucidation was carried out thoroughly in solid and solution-states by elemental analysis and various spectroscopy techniques (IR, UV-vis, H-1 NMR, and EPR) as well as ESI mass spectrometry. The molecular structure of the compounds was investigated by single-crystal X-ray diffraction. The analyses showed tetradentate coordination of the ligand in nickel(II) and copper(II) complexes, in which the metal atom exhibits a square planar geometry with N2S2 in a donor fashion. Structural optimization, HOMO-LUMO energy calculations and Natural Bond Orbital (NBO) analysis of H2L and its complexes (1 and 2) were investigated by Density Functional Theory (DFT). The trend in binding affinities of the compounds with biomolecules, such as calf thymus DNA (CT-DNA) and bovine serum albumin (BSA) protein, were investigated by different spectrophotometric methods, which revealed an intercalative mode of interaction. Furthermore, enzyme kinetic studies reflected that the square planar complexes (1 and 2) are also effective in mimicking catecholase (3,5-DTBC) and phosphatase (4-NPP) activities over the parent H2L. The high k(cat) values suggested that the selected compounds displayed a high rate of catalytic efficiency. In vitro cytotoxicity of the complexes on human skin cancer melanoma (A375), human cervical cancer (HeLa) and human hepatocellular carcinoma (Hep3B) cancer cell lines demonstrated that the complexes had a broad-spectrum of anti-cancer activity with low IC50 values. The morphological assessment data obtained by acridine orange/ethidium bromide (AO/EB) and diamidino-2-phenylindole (DAPI) staining revealed that complex 2 induces apoptosis much more effectively than 1.
机译：目的是评估过渡金属复合物是否可用作有效的生物催化剂和生物药物，新的单官能镍（II）和铜（1）和CUL（2）和CUL（2）的铜（II）络合物[H2L = N-（N'）合成，合成，N'-二乙胺噻吩羰基）苯并米达酰氯-2-氨基乙酮-N-甲基硫脲]。化合物非常稳定，并以良好的产率获得。通过元素分析和各种光谱技术（IR，UV-Vis，H-1 NMR和EPR）以及ESI质谱法，在固体和溶液状态下彻底地进行结构阐明。通过单晶X射线衍射研究化合物的分子结构。分析显示镍（II）和铜（II）络合物中的配体的四烯配体，其中金属原子在供体时表现出具有N2S2的方形平面几何形状。采用密度泛函理论（DFT）研究了H2L及其复合物（1和2）的结构优化，Homo-Lumo能量计算和天然键（NBO）分析。通过不同的分光光度法研究了用生物分子的化合物与生物分子的化合物的结合亲和力的趋势，不同的分光光度法研究了相互作用的相互作用模式。此外，酶动力学研究反映：方形平面络合物（1和2）也有效地在母体H 2L上模拟了儿茶酚酶（3,5-DTBC）和磷酸酶（4-NPP）活性。高k（猫）值表明所选化合物显示出高催化效率率。人体皮肤癌黑色肿瘤（A375），人宫颈癌（HELA）和人肝癌（HEP3B）癌细胞系的体外细胞毒性证明了综合体具有低IC 50值的广谱抗癌活性。通过吖啶橙/乙锭（AO / EB）和二脒基-2-苯基吲哚（DAPI）染色获得的形态学评估数据显示，复合物2比1更有效地诱导细胞凋亡。

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