Journal of Molecular Structure ( IF 4.0 ) Pub Date : 2023-02-15 , DOI: 10.1016/j.molstruc.2023.135162 C. T. Gracelin Retnam , S. Viola Rose , B. Sindhu Kumari
The bivalent metal chelates of manganese, cobalt, nickel, copper, and zinc have been synthesized from 3-acetylcoumarin derivative. The compounds were characterized using elemental analysis and spectral techniques such as molar conductance, IR, UV, magnetic moment, 1H NMR, 13C NMR, mass, EPR, and fluorescence studies. The ligand (IMAC) coordinates to the metal ion in tridentate binding mode through the amide carbonyl, azomethine nitrogen and lactone carbonyl oxygen of the coumarin moiety. All the complexes have octahedral geometry. XRD data revealed that the ligand is crystalline in nature and all the complexes are amorphous in nature. The DNA cleavage activities of the compounds have been studied using pUC18 plasmid DNA and the results showed moderate activity. The antifungal activities were examined by disc diffusion method. Cobalt(II), nickel(II), copper(II) and zinc(II) complexes displayed good activity when compared to the ligand and manganese(II) complex. The antibacterial activities have been evaluated against Staphylococcus aureus and Escherichia coli. The nickel(II) complex showed more pronounced activity than other compounds. The antioxidant activity of manganese, cobalt and zinc chelates exhibited excellent percentage of inhibition than the ligand. The in vitro anticancer activity is studied against human cancer cell lines such as Breast cancer cell (MCF-7) and Leukemia cancer cell (K-562) with standard drug adriamycin. The results showed moderate activity compared with standard drug. Furthermore, molecular docking of ligand and nickel(II) complex is investigated with CDK2 protein and concluded that nickel(II) complex has better binding affinity than ligand.
中文翻译:
杂环配体体系过渡金属配合物的合成、表征、生物活性及分子对接研究
以3-乙酰香豆素衍生物为原料合成了锰、钴、镍、铜和锌的二价金属螯合物。使用元素分析和光谱技术(例如摩尔电导、IR、UV、磁矩、1 H NMR、13 )对化合物进行了表征C NMR、质量、EPR 和荧光研究。配体 (IMAC) 通过香豆素部分的酰胺羰基、偶氮甲碱氮和内酯羰基氧以三齿结合模式与金属离子配位。所有配合物都具有八面体几何结构。XRD 数据显示配体本质上是结晶的,而所有配合物本质上都是无定形的。使用 pUC18 质粒 DNA 研究了这些化合物的 DNA 切割活性,结果显示中等活性。通过纸片扩散法检查抗真菌活性。与配体和锰 (II) 络合物相比,钴 (II)、镍 (II)、铜 (II) 和锌 (II) 络合物显示出良好的活性。已对金黄色葡萄球菌和大肠杆菌的抗菌活性进行了评估。镍 (II) 络合物显示出比其他化合物更显着的活性。锰、钴和锌螯合物的抗氧化活性表现出比配体更好的抑制百分比。用标准药物阿霉素研究了对人癌细胞系如乳腺癌细胞 (MCF-7) 和白血病癌细胞 (K-562) 的体外抗癌活性。结果显示与标准药物相比具有中等活性。此外,研究了配体和镍 (II) 络合物与 CDK2 蛋白的分子对接,并得出结论,镍 (II) 络合物具有比配体更好的结合亲和力。用标准药物阿霉素研究了对人癌细胞系如乳腺癌细胞 (MCF-7) 和白血病癌细胞 (K-562) 的体外抗癌活性。结果显示与标准药物相比具有中等活性。此外,研究了配体和镍 (II) 络合物与 CDK2 蛋白的分子对接,并得出结论,镍 (II) 络合物具有比配体更好的结合亲和力。用标准药物阿霉素研究了对人癌细胞系如乳腺癌细胞 (MCF-7) 和白血病癌细胞 (K-562) 的体外抗癌活性。结果显示与标准药物相比具有中等活性。此外,研究了配体和镍 (II) 络合物与 CDK2 蛋白的分子对接,并得出结论,镍 (II) 络合物具有比配体更好的结合亲和力。