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基于双齿吗啉配体的水溶性 Cu(II)和 Zn(II)配合物的合成、光谱、DFT 计算、生物活性及分子对接研究。

Water soluble Cu(II) and Zn(II) complexes of bidentate-morpholine based ligand: synthesis, spectral, DFT calculation, biological activities and molecular docking studies.

机构信息

Department of Chemistry, Manonmanium Sundaranar University, Tirunelveli, Tamil Nadu, India.

Department of Chemistry, The American College, Madurai, Tamil Nadu, India.

出版信息

J Biomol Struct Dyn. 2022 Feb;40(3):1074-1083. doi: 10.1080/07391102.2020.1821783. Epub 2020 Sep 16.

Abstract

Copper(II) and zinc(II) complexes of the type [ML(AcO).HO] were synthesized from bidentate-morpholine based Schiff base ligand (L - morpholinopropylimino)methyl)-6-methoxyphenol). The prepared ligand, copper(II) and zinc(II) complexes were characterized by elemental analysis, ESI-MS, H-NMR, FT-IR, UV-Visible, ESR and spectrometric methods. The elemental and ESI-MS results have been established that the prepared ligand and complexes possess 1:1 stoichiometric ratio. H-NMR and FT-IR results have been suggested that azomethine nitrogen and morpholine ring nitrogen atoms are coordinated with Cu(II) and Zn(II) metal ions. UV-Visible, ESI-MS and ESR spectroscopic results have been supported that the proposed structure of Cu(II) and Zn(II) complexes possess square pyramidal geometry. In order to confirm the proposed square pyramidal geometry of prepared complexes by DFT calculation has been studied. DNA binding ability of Cu(II) and Zn(II) complexes have been studied by electronic absorption and viscometric methods. These results reveal that Cu(II) and Zn(II) complexes interact with CT-DNA by the way of groove binding mode. Molecular docking studies result shows that synthesized compounds has better binding ability. The antioxidant activities of ligand, Cu(II) and Zn(II) complexes have been investigated by using the DPPH assay. The result shows that synthesized compounds have good radical scavenging activity against DPPH radical. Antimicrobial activities of synthesized ligand and its complexes have been tested against selected bacterial (gram positive & gram negative) and fungal species. The results reveal that Cu(II) and Zn(II) have good antimicrobial activity than ligand.Communicated by Ramaswamy H. Sarma.

摘要

[ML(AcO).HO]型铜(II)和锌(II)配合物是由双齿-吗啉基席夫碱配体(L-吗啉丙基亚氨基)-6-甲氧基苯酚)合成的。所制备的配体、铜(II)和锌(II)配合物通过元素分析、ESI-MS、H-NMR、FT-IR、UV-Visible、ESR 和光谱方法进行了表征。元素和 ESI-MS 结果表明,所制备的配体和配合物具有 1:1 的化学计量比。H-NMR 和 FT-IR 结果表明,亚胺氮和吗啉环氮原子与 Cu(II)和 Zn(II)金属离子配位。UV-Visible、ESI-MS 和 ESR 光谱结果表明,所提出的 Cu(II)和 Zn(II)配合物具有四方锥几何形状。为了通过 DFT 计算来证实所制备配合物的所提出的四方锥几何形状,已经进行了研究。通过电子吸收和粘度法研究了 Cu(II)和 Zn(II)配合物的 DNA 结合能力。这些结果表明,Cu(II)和 Zn(II)配合物通过沟槽结合模式与 CT-DNA 相互作用。分子对接研究结果表明,合成的化合物具有更好的结合能力。通过 DPPH 测定法研究了配体、Cu(II)和 Zn(II)配合物的抗氧化活性。结果表明,合成的化合物对 DPPH 自由基具有良好的清除活性。测试了合成的配体及其配合物对选定的细菌(革兰氏阳性和革兰氏阴性)和真菌物种的抗菌活性。结果表明,Cu(II)和 Zn(II)比配体具有更好的抗菌活性。由 Ramaswamy H. Sarma 通讯。

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