Optimization for synthesized quinoline-based Cr3+, VO2+, Zn2+ and Pd2+complexes: DNA interaction, biological assay and in-silico treatments for verification

AL-Abdulkarim, Hessah A.; El‐Khatib, Rafat M.; Aljohani, Faizah S.; Mahran, Asmaa; Alharbi, Arwa; Mersal, Gaber A.M.; El‐Metwaly, Nashwa M.; Abu‐Dief, Ahmed M.

doi:10.1016/j.molliq.2021.116797

Cited by 56 publications

(34 citation statements)

References 62 publications

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“…The Coats–Redfern relationship was used to compute the kinetic parameters of the complexes’ degrading process using the equation below [ 49 , 50 , 51 ]:

…”

Section: Methodsmentioning

confidence: 99%

Fabrication, DFT Calculation, and Molecular Docking of Two Fe(III) Imine Chelates as Anti-COVID-19 and Pharmaceutical Drug Candidate

El‐Lateef

Khalaf

Shehata

et al. 2022

IJMS

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Two tetradentate dibasic chelating Schiff base iron (III) chelates were prepared from the reaction of 2,2′-((1E,1′E)-(1,2-phenylenebis(azanylylidene))bis(methanylylidene))bis(4-bromophenol) (PDBS) and 2,2′-((1E,1′E)-((4-chloro-1,2-phenylene)bis(azanylylidene))-bis(methanylylidene))bis(4-bromophenol) (CPBS) with Fe3+ ions. The prepared complexes were fully characterized with spectral and physicochemical tools such as IR, NMR, CHN analysis, TGA, UV-visible spectra, and magnetic moment measurements. Moreover, geometry optimizations for the synthesized ligands and complexes were conducted using the Gaussian09 program through the DFT approach, to find the best structures and key parameters. The prepared compounds were tested as antimicrobial agents against selected strains of bacteria and fungi. The results suggests that the CPBSFe complex has the highest activity, which is close to the reference. An MTT assay was used to screen the newly synthesized compounds against a variety of cell lines, including colon cancer cells, hepatic cellular carcinoma cells, and breast carcinoma cells. The results are expressed by IC50 value, in which the 48 µg/mL value of the CPBSFe complex indicates its success as a potential anticancer agent. The antioxidant behavior of the two imine chelates was studied by DPPH assay. All the tested imine complexes show potent antioxidant activity compared to the standard Vitamin C. Furthermore, the in vitro assay and the mechanism of binding and interaction efficiency of the tested samples with the receptor of COVID-19 core protease viral protein (PDB ID: 6lu7) and the receptor of Gram-negative bacteria (Escherichia coli, PDB ID: 1fj4) were investigated using molecular docking experiments.

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“…The Coats–Redfern relationship was used to compute the kinetic parameters of the complexes’ degrading process using the equation below [ 49 , 50 , 51 ]:

…”

Section: Methodsmentioning

confidence: 99%

Fabrication, DFT Calculation, and Molecular Docking of Two Fe(III) Imine Chelates as Anti-COVID-19 and Pharmaceutical Drug Candidate

El‐Lateef

Khalaf

Shehata

et al. 2022

IJMS

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“…The cytotoxicity of the prepared compounds against the MCF-7 cell line was investigated according to employed methods in the literature [ 25 , 27 ]. The detailed method was shown in the Supporting Information .…”

Section: Methodsmentioning

confidence: 99%

Synthesis, Spectroscopic, Structural and Molecular Docking Studies of Some New Nano-Sized Ferrocene-Based Imine Chelates as Antimicrobial and Anticancer Agents

et al. 2022

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The newly synthesized organometallic acetyl ferrocene imine ligand (HL) was obtained by the direct combination of 2-acetyl ferrocene with 2-aminothiophenol. The electronic and molecular structure of acetyl ferrocene imine ligand (HL) was refined theoretically and the chemical quantum factors were computed. Complexes of the acetyl ferrocene imine ligand with metal(II)/(III) ions (Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II) and Cd(II)) were fabricated. They were inspected by thermal (DTG /TG), spectroscopic techniques (FT-IR, 1H NMR, mass, UV–Vis), molar conductivity, and CHNClM to explicate their structures. Studies using scanning electron microscope (SEM) were conducted on the free acetyl ferrocene imine ligand and its Cd(II) chelate to confirm their nano-structure. To collect an idea about the effect of metal ions on anti-pathogenic properties upon chelation, the newly synthesized acetyl ferrocene imine ligand and some of its metal chelates were tested against a variety of microorganisms, including Bacillus subtilis, Staphylococcus aureus, Salmonella typhimurium, Escherichia coli, Aspergillus fumigatus, and Candida albicans. The ligand and its metal chelate were tested for cytotoxic activity in human cancer (MCF-7 cell viability) and human melanocyte cell line HBF4. It was discovered that the Cd(II) chelate had the lowest IC50 of the three and thus had the prior activity. Molecular docking was utilized to investigate the interaction of acetyl ferrocene imine ligand (HL) with the receptors of the vascular endothelial growth factor receptor VEGFR (PDB ID: 1Y6a), human Topo IIA-bound G-segment DNA crystal structure (PDB ID: 2RGR), and Escherichia coli crystal structure (PDB ID: 3T88).

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“…The antimicrobial activities of the compounds under investigation were screened according to the Well diffusion approach [ 32 , 33 , 34 ]. The detailed method was shown in the supporting information file .…”

Section: Methodsmentioning

confidence: 99%

“…The cytotoxicity of the prepared compounds against the MCF-7 cell line was investigated according to employed methods in the literature [ 33 , 35 , 36 ]. The detailed method was shown in the supporting information file .…”

Section: Methodsmentioning

confidence: 99%

Design, Structural Inspection and Bio-Medicinal Applications of Some Novel Imine Metal Complexes Based on Acetylferrocene

et al. 2022

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Some novel imine metal chelates with Cr3+, Mn2+, Fe3+, Co2+, Ni2+, Cu2+, Zn2+, and Cd2+ cations were produced from 2-acetylferrocene and 3-aminophenol. The new acetylferrocene azomethine ligand ((Z)-cyclopenta-1,3-dien-1-yl(2-(1-((3-hydroxyphenyl)imino)ethyl)cyclopenta-2,4-dien-1-yl)iron) and its metal ion chelates were constructed and elucidated using FT-IR, UV/Vis, 1HNMR, DTA/TGA, CHNClM studies, mass spectrometry and SEM analysis. According to the TGA/DTG investigation, the ferrocene moiety spontaneously disintegrates to liberate FeO. The morphology of the free acetylferrocene azomethine via SEM analysis was net-shaped with a size of 64.73 nm, which differed in Cd(II) complex to be a spongy shape with a size of 42.43 nm. The quantum chemical features of the azomethine ligand (HL) were computed, and its electronic and molecular structure was refined theoretically. The investigated acetylferrocene imine ligand behaves as bidinetate ligand towards the cations under study to form octahedral geometries in case of all complexes except in case of Zn2+ is tetrahedral. Various microorganisms were used to investigate the anti-pathogenic effects of the free acetylferrocene azomethine ligand and its metal chelates. Moreover, the prepared ligand and its metal complexes were tested for anticancer activity utilizing four different concentrations against the human breast cancer cell line (MCF7) and the normal melanocyte cell line (HBF4). Furthermore, the binding of 3-aminophenol, 2-acetylferrocene, HL, Mn2+, Cu2+, and Cd2+ metal chelates to the receptor of breast cancer mutant oxidoreductase was discovered using molecular docking (PDB ID: 3HB5).

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Optimization for synthesized quinoline-based Cr3+, VO2+, Zn2+ and Pd2+complexes: DNA interaction, biological assay and in-silico treatments for verification

Cited by 56 publications

References 62 publications

Fabrication, DFT Calculation, and Molecular Docking of Two Fe(III) Imine Chelates as Anti-COVID-19 and Pharmaceutical Drug Candidate

Fabrication, DFT Calculation, and Molecular Docking of Two Fe(III) Imine Chelates as Anti-COVID-19 and Pharmaceutical Drug Candidate

Synthesis, Spectroscopic, Structural and Molecular Docking Studies of Some New Nano-Sized Ferrocene-Based Imine Chelates as Antimicrobial and Anticancer Agents

Design, Structural Inspection and Bio-Medicinal Applications of Some Novel Imine Metal Complexes Based on Acetylferrocene

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