Can One Novel Series of Transition Metal Complexes of Oxy-dianiline Schiff Base Afford Advances in Both Biological Inorganic Chemistry and Materials Science?

Deghadi, Reem G.; Elsharkawy, Ahmed E.; Ashmawy, Ashraf M.; Mohamed, Gehad G.

doi:10.1080/02603594.2021.1962310

Cited by 30 publications

(18 citation statements)

References 73 publications

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“…Table 3 shows the computed quantum chemical factors. Equations (1)–(8) were used to derive further characteristics, such as E, absolute electro-negativities, chemical potentials, Pi, absolute hardness, absolute softness, global electrophilicity, global softness, S, and additional electronic charge, N max [ 37 , 38 , 39 ]. ∆E = E LUMO − E HOMO χ = −(E HOMO + E LUMO )/2 η = (E LUMO − E HOMO )/2 σ = 1/η P i = −χ S = 1/2η ω = P i 2 /2η ∆N max = −Pi/η …”

Section: Resultsmentioning

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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Section: Resultsmentioning

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 most stable interaction represented by a more negative charge of energy. [ 54 ] The three‐dimensional plots of binding for Schiff base and its complexes with the three receptors were shown in Figures 6–8.…”

Section: Resultsmentioning

confidence: 99%

Bioactive La(III), Er(III), Yb(III), Ru(III), and Ta(V) complexes of new organometallic Schiff base: Preparation, structural characterization, antibacterial, anticancer activities, and MOE studies

Deghadi

Mohamed

Mahmoud

2022

Applied Organom Chemis

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Bioactive complexes [La(L)(H 2 O) 3 Cl]Cl 2 .2H 2 O (1), [Er(L)(H 2 O) 3 Cl]Cl 2 (2), [Yb (L)(H 2 O) 2 Cl 2 ]Cl.4H 2 O (3), [Ru(L)(H 2 O) 2 Cl 2 ]Cl.H 2 O (4), and [Ta(L)(H 2 O)Cl 5 ](5) have been prepared from 2-acetylferrocene derivative Schiff base (L) and characterized with different spectroscopic tools. Infrared (IR) spectral data proved the action of the ligand as a neutral bidentate Schiff base, coordinating via N-azomethine and N-pyrazole. Ta(V)-complex was eight-coordinated complex, whereas others were six-coordinated complexes. Molar conductance results showed that La(III) and Er(III) chelates were 1:2 electrolytes, Yb(III) and Ru(III) chelates were 1:1 electrolytes, and Ta(V) chelate was non-electrolyte. Thermal behavior of all compounds was characterized by thermogravimetric analysis/differential thermogravimetric analysis (TG/DTG) curves with mass loss related to dehydration, coordination, and decomposition steps. Growth inhibitory effect and IC 50 values of compounds toward MCF-7 cancer cell line were measured, and the data revealed that all complexes showed higher anticancer activity than free ligand. The lowest IC 50 value was 4.5 μg/mL for La(III) and Ru(III) complexes. Furthermore, almost complexes showed good activities against Escherichia coli, Pseudomonas aeruginosa, Bacillus subtilis, and Staphylococcus aureus species with inhibition zone diameter in the range of 10-15 mm/mg. While, they had no antifungal activities against Candida albicans and Aspergillus flavas species. Finally, the strong binding affinity of ligand and its complexes with different protein receptors was confirmed by MOE studies.

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“…Blank paper diks (Schleicher & Schuel, Spain) with a diameter of 8.0 mm were impregnated 10 μl of tested concentration of the stock solutions. [ 18 ]…”

Section: Methodsmentioning

confidence: 99%

“…Blank paper diks (Schleicher & Schuel, Spain) with a diameter of 8.0 mm were impregnated 10 μl of tested concentration of the stock solutions. [18] 2.8 | Molecular docking Molecular docking studies (MOE 2014) is rigid molecular docking software to that can be used to predict the possible binding modes and the lowest binding energies of the Schiff base ligand and its [Co(L)(H 2 O) 2 Cl 2 ]Á4H 2 O complex against four receptors. The different receptors were crystal structure of the asparagine transamidosome from Pseudomonas aeruginosa (PDB ID: 4WJ3), crystal structure of B. subtilis toxin MazF in complex with cognate antitoxin MazE (PDB ID: 4ME7), crystal structure of E. coli MenB in complex with substrate analog, OSB-NCoA (PDB ID: 3T88) and crystal structure of S. aureus MntC (PDB ID: 4K3V) which may be considered as an interactive molecular graphics program.…”

Section: Antibacterial Activitymentioning

confidence: 99%

Antibacterial and anticorrosion behavior of bioactive complexes of selected transition metal ions with new 2‐acetylpyridine Schiff base

Deghadi

Elsharkawy

Ashmawy

et al. 2022

Applied Organom Chemis

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Successful preparation of Schiff base 4‐(4‐aminophenoxy)‐N‐(1‐(pyridin‐2‐yl)ethylidene)aniline derived from refluxing of 4,4‐oxydianniline with 2‐acetylpyridine within 2 h in 1:1 molar ratio was performed. Different transition metal complexes were synthesized by reacting metal chlorides with the formed ligand in 1:1 molar ratio. Structural features of the complexes were obtained from different tools such as infrared (IR), 1H‐nuclear magnetic resonance (1H‐NMR), ultraviolet–visible (UV‐vis), molar conductivity, thermogravimetric (TG)/differential thermogravimetric (DTG), microanalysis, and mass spectrometry. All complexes had an octahedral structure and Schiff base acted as a neutral bidentate ligand that linked to metal centers via N‐azomethine and N‐pyridine atoms. Cr(III), Fe(III), and Ni(II) complexes were electrolytes while other complexes were nonelectrolytes. The molecular structure of Schiff base was optimized theoretically and its HOMO and LUMO energies were dictated by B3LYP/DFT calculations. The in vitro antibacterial activity versus some selected bacteria species showed that all prepared compounds were biologically active except Fe(III) complex against certain species and Co(II) complex had the highest biological activity values. Molecular docking was used to determine effective binding modes between ligand and its [Co(L)(H2O)2Cl2]·4H2O complex with active sites of 4WJ3, 4ME7, 4K3V, and 3T88 receptors. The strongest binding of Co(II) complex was with the 4ME7 receptor with lowest binding energy value −25.4 kcal mol−1. Schiff base as corrosion inhibitors for mild steel in 1.0‐M HCl had been investigated using electrochemical impedance spectroscopy (EIS), potentiodynamic polarization (PP), and electrochemical frequency modulation (EFM). The results showed that the inhibitor acts as a mixed‐type inhibitor. The inhibition efficiency increases with increasing inhibitor concentration to its maximum of 97.5% at 1 × 10−3 M solution. The adsorption model obeys the Langmuir isotherm, and Gibbs free energy was around −40 kJ/mol, indicating that it is spontaneously and chemically adsorbed on the surface. SEM/EDX results proved the sticking of a barrier film on the mild steel sample.

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Can One Novel Series of Transition Metal Complexes of Oxy-dianiline Schiff Base Afford Advances in Both Biological Inorganic Chemistry and Materials Science?

Cited by 30 publications

References 73 publications

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

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

Bioactive La(III), Er(III), Yb(III), Ru(III), and Ta(V) complexes of new organometallic Schiff base: Preparation, structural characterization, antibacterial, anticancer activities, and MOE studies

Antibacterial and anticorrosion behavior of bioactive complexes of selected transition metal ions with new 2‐acetylpyridine Schiff base

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