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Synthesis, characterization and computational studies of Zn complex based on the 8-hydroxyquinoline group containing benzimidazole.

ABSTRACT: A novel fluorescent zinc complex with 8-hydroxyquinoline containing benzimidazole ligands has been designed and synthesized. Its emission, IR spectroscopy, thermo-gravimetric analysis as well as electrochemical properties have been studied. The solid-state structures were determined via single crystal X-ray diffraction and powder X-ray diffraction. It was found that the ligands around the Zn atoms are distorted by the constrained coordination environment. Computational studies have also been performed to provide insights into the electronic transitions, excited state origins and electrochemical properties of the complex. Based on the observed luminescence phenomena and the quantum chemical calculated results, it was also investigated that the energy transfer mechanism for the luminescence of the complex, which indicated that the ligand structural distortion could cause the blue shift in the emission profile of the complex.

SUBMITTER: Li S

PROVIDER: S-EPMC9056623 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature

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Synthesis, characterization and computational studies of Zn complex based on the 8-hydroxyquinoline group containing benzimidazole.

Li Shanji S Wen Huawen H Yuan Ningning N Xie Pengbo P Qin Jinlan J Wang Zhengfang Z

RSC advances 20200902 54

A novel fluorescent zinc complex with 8-hydroxyquinoline containing benzimidazole ligands has been designed and synthesized. Its emission, IR spectroscopy, thermo-gravimetric analysis as well as electrochemical properties have been studied. The solid-state structures were determined <i>via</i> single crystal X-ray diffraction and powder X-ray diffraction. It was found that the ligands around the Zn atoms are distorted by the constrained coordination environment. Computational studies have also b ...[more]

PMID: 35516502

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Project description:Research into heterocyclic ligands has increased in popularity due to their versatile applications in the biomedical field. Quinoline derivatives with their transition metal complexes are popular scaffolding molecules in the ongoing pursuit of newer and more effective bioactive molecules. Subsequently, this work reports on the synthesis and possible biological application of new Zn(II) and Co(II) complexes with a bidentate quinoline derivative ligand (H2 L), [(H2 L):(E)-2-(((6-fluoro-2-((2-hydroxyethyl)amino)quinolin-3-yl)methylene)amino)ethanol]. The ligand and its metal complexes were structurally characterized by spectroscopic methods (1H NMR, 13C NMR, Fourier transform infrared (FTIR), UV-vis, fluorescence, and mass spectroscopy), as well as by thermogravimetric and elemental analysis methods. The spectroscopic findings were further supported by density functional theory (DFT) and time-dependent (TD)-DFT calculations. The biological application was examined by investigating the inhibitory action of the complexes against bacterial strains using diffusion and agar dilution methods, and their profiles against two Gram-positive and Gram-negative bacterial strains were supported by molecular docking analysis. To rationalize the in vitro activity and establish the possible mechanism of action, the interactions and binding affinity of the ligand and complexes were investigated against three different bacterial enzymes (Escherichia coli DNA gyrase (PDB ID 6f86), E. coli dihydrofolate reductase B (PDB ID: 7r6g), and Staphylococcus aureus tyrosyl-tRNA synthetase (PDB ID: 1JIJ)) using AutoDock with the standard protocol. The MIC value of 0.20 μg/mL for zinc complex against E. coli and associated binding affinities -7.2 and -9.9 kcal/mol with DNA gyrase (PDB ID 6f86) and dihydrofolate reductase B (PDB ID: 7r6g), as well as the MIC value of 2.4 μg/mL for cobalt(II) complex against Staphylococcus aureus and the associated binding affinity of -10.5 kcal/mol with tyrosyl-tRNA synthetase (PDB ID: 1JIJ), revealed that the complexes' inhibitory actions were strong and comparable with those of the standard drug in the experiments. In addition, the ability of the new quinoline-based complexes to scavenge 1,1-diphenyl-picrylhydrazyl radicals was investigated; the findings suggested that the complexes exhibit potent antioxidant activities, which may be of therapeutic significance.

Dataset Information

Synthesis, characterization and computational studies of Zn complex based on the 8-hydroxyquinoline group containing benzimidazole.

Publications

Synthesis, characterization and computational studies of Zn complex based on the 8-hydroxyquinoline group containing benzimidazole.

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