香芹酚衍生过渡金属配合物的计算和实验研究:结构、稳定性和生物活性

IF 2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
Bhagyashree Ravsaheb Salunkhe, E. Soorya, Subhash S. Pingale, Ratnamala Bendre, Shobha Waghmode, Sharda Gadale
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引用次数: 0

摘要

采用元素分析、核磁共振、质谱、紫外-可见、热重分析、红外光谱等分析技术,合成了一组新型的Co (II)、Ni (II)、Cu (II)、Zn (II)的香芹酚席夫碱配合物,分别为CoB、NiB、CuB和ZnB。此外,用单晶x射线衍射法研究了希夫碱配体ScB的单晶结构。配体呈四边形结构。在抑菌活性方面,希夫贱金属配合物的抑菌活性显著提高,其中Cu(II)配合物的抑菌效果最好(对大肠杆菌的抑菌范围为20 mm), Zn(II)配合物的抑菌效果最好(对黑曲霉的抑菌范围为19 mm)。锌(II)配合物(GI50 = 16.7µg/mL)在所有A-549细胞的抗癌筛选中最有效。而在抗氧化活性方面,CoB的清除率最高,为46%。此外,利用DFT和TD-DFT计算在6-31G (d,p)和LANL2DZ理论水平上进行结构和紫外-可见光谱分析。在配体和配合物中观察到的最可能的过渡是两种类型的π -π *过渡:一种发生在配体的芳香环之间,而另一种发生在配体的亚甲基和香豆酚部分之间。席夫碱的特征峰位于353.61 nm处,对应于π -π *跃迁。与实验值一致,为362 nm。在NiB中,在435.86 nm处观察到配体到金属的电荷转移(LMCT)转变,而在CoB配合物中,在575.87 nm处发现了金属到配体的电荷转移(MLCT)转变。ZnB配合物不表现LMCT或MLCT跃迁。这些跃迁波长也与实验值吻合得很好。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Computational and Experimental Studies on Carvacrol-Derived Transition Metal Complexes: Structure, Stability, and Biological Activity

Computational and Experimental Studies on Carvacrol-Derived Transition Metal Complexes: Structure, Stability, and Biological Activity

Computational and Experimental Studies on Carvacrol-Derived Transition Metal Complexes: Structure, Stability, and Biological Activity

Computational and Experimental Studies on Carvacrol-Derived Transition Metal Complexes: Structure, Stability, and Biological Activity

A set of novel carvacrol Schiff base complexes with Co (II), Ni (II), Cu (II), and Zn (II) viz. CoB, NiB, CuB, and ZnB, respectively, were synthesized and characterized by various analytical techniques like elemental analysis, NMR, MS, UV–vis, TGA, and FT-IR. Additionally, the single crystal structure of Schiff base ligand ScB was studied using single crystal X-ray diffraction method. The ligand structure showed a tetragonal geometry. In terms of their antimicrobial activity, the Schiff base metal complexes improved significantly, with the Cu(II) complex being the most effective antibacterial (20 mm inhibition zone with E. coli) and the Zn(II) complex being the most effective antifungal (19 mm inhibition zone with A. niger) for the series. The Zn(II) complex (GI50 = 16.7 µg/mL) was the most effective of all of the anticancer screening with the A-549 cells. While in antioxidant activity CoB is having the highest % Scavenging activity of 46%. Further, structural and UV–vis spectroscopic analysis were done using DFT and TD-DFT calculations at 6–31G(d,p) and LANL2DZ level of theory. The most likely transitions observed in ligands and complexes are two types of π–π* transitions: one occurs between aromatic rings in the ligand, whereas the other takes place between the azomethine group and carvacrol moiety of the ligand. The characteristic peak observed for Schiff base is at 353.61 nm which corresponds to a π–π* transition. The values are in accordance with the experimental one, i.e., 362 nm. In NiB, a ligand-to-metal charge transfer (LMCT) transition observed at 435.86 nm, whereas in the CoB complex, a metal-to-ligand charge transfer (MLCT) transition is found at 575.87 nm. The ZnB complex does not exhibit either LMCT or MLCT transitions. These transitions wavelengths are also in good agreement with the experimental ones.

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来源期刊
ChemistrySelect
ChemistrySelect Chemistry-General Chemistry
CiteScore
3.30
自引率
4.80%
发文量
1809
审稿时长
1.6 months
期刊介绍: ChemistrySelect is the latest journal from ChemPubSoc Europe and Wiley-VCH. It offers researchers a quality society-owned journal in which to publish their work in all areas of chemistry. Manuscripts are evaluated by active researchers to ensure they add meaningfully to the scientific literature, and those accepted are processed quickly to ensure rapid online publication.
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