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Synthesis of Novel VO(II)-Perimidine Complexes: Spectral, Computational, and Antitumor Studies.

ABSTRACT: A series of perimidine derivatives (L^1-5) were prepared and characterized by IR, ¹H·NMR, mass spectroscopy, UV-Vis, XRD, thermal, and SEM analysis. Five VO(II) complexes were synthesized and investigated by most previous tools besides the theoretical usage. A neutral tetradentate mode of bonding is the general approach for all binding ligands towards bi-vanadyl atoms. A square-pyramidal is the configuration proposed for all complexes. XRD analysis introduces the nanocrystalline nature of the ligand while the amorphous appearance of its metal ion complexes. The rocky shape is the observable surface morphology from SEM images. Thermal analysis verifies the presence of water of crystallization with all coordination spheres. The optimization process was accomplished using the Gaussian 09 software by different methods. The most stable configurations were extracted and displayed. Essential parameters were computed based on frontier energy gaps with all compounds. QSAR parameters were also obtained to give another side of view about the biological approach with the priority of the L³ ligand. Applying AutoDockTools 4.2 program over all perimidine derivatives introduces efficiency against 4c3p protein of breast cancer. Antitumor activity was screened for all compounds by a comparative view over breast, colon, and liver carcinoma cell lines. IC₅₀ values represent promising efficiency of the L⁴-VO(II) complex against breast, colon, and liver carcinoma cell lines. The binding efficiency of ligands towards CT-DNA was tested. Binding constant (K _b) values are in agreement with the electron-drawing character of the p-substituent which offers high K _b values. Also, variable Hammett's relations were drawn.

SUBMITTER: Al-Hazmi GA

PROVIDER: S-EPMC6151213 | biostudies-literature | 2018

REPOSITORIES: biostudies-literature

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Synthesis of Novel VO(II)-Perimidine Complexes: Spectral, Computational, and Antitumor Studies.

Al-Hazmi Gamil A GA Abou-Melha Khlood S KS El-Metwaly Nashwa M NM Saleh Kamel A KA

Bioinorganic chemistry and applications 20180906

A series of perimidine derivatives (L<sup>1-5</sup>) were prepared and characterized by IR, <sup>1</sup>H·NMR, mass spectroscopy, UV-Vis, XRD, thermal, and SEM analysis. Five VO(II) complexes were synthesized and investigated by most previous tools besides the theoretical usage. A neutral tetradentate mode of bonding is the general approach for all binding ligands towards bi-vanadyl atoms. A square-pyramidal is the configuration proposed for all complexes. XRD analysis introduces the nanocrystal ...[more]

PMID: 30271430

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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 of Novel VO(II)-Perimidine Complexes: Spectral, Computational, and Antitumor Studies.

Publications

Synthesis of Novel VO(II)-Perimidine Complexes: Spectral, Computational, and Antitumor Studies.

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