Synthesis, physicochemical properties, biological, molecular docking and DFT investigation of Fe(III), Co(II), Ni(II), Cu(II) and Zn(II) complexes of the 4-[(5-oxo-4,5-dihydro-1,3-thiazol-2-yl)hydrazono]methyl}phenyl 4-methylbenzenesulfonate Schiff-base ligand

Elkanzi, Nadia A. A.; Hrichi, Hajer; Salah, Hassan; Albqmi, Mha; M.Ali, Ali; Abdou, Aly

doi:10.1016/j.poly.2022.116219

Cited by 53 publications

(40 citation statements)

References 56 publications

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“…Bands at 525 nm can be attributed to 2 B 1g → 2 A 1g transitions in the electronic spectra of the CuL complex, suggesting an octahedral geometry centered on Cu(II), as shown in Table 1 . In addition, the μ eff of the CuL complex was measured to be 1.76 B.M, which is consistent with a return to the d 9 (t 2g 6 e g 3 ) electron configuration [ 23 ], Table 1 .…”

Section: Resultsmentioning

confidence: 55%

“…The antimicrobial activity of the titled compounds was evaluated using a panel of bacteria ( Pseudomonas aeruginosa ( P. aeruginosa ) (−ve), Escherichia coli ( E. coli ) (−ve), Staphylococcus aureus ( S. aureus ) (+ve), and Bacillus cereus ( B. cereus ) (+ve)) and fungi ( Aspergillus flavus ( A. flavus ), Trichophyton rubrum ( T. rubrum ), and Candida albicans ( C. albicans )). The good agar diffusion technique tested antibacterial and antifungal activities [ 15 , 21 , 23 , 28 ]. The findings were monitored using the diameter (in mm) of the inhibitory zone (IZ).…”

Section: Methodsmentioning

confidence: 99%

“…Hydrogen atom addition, receptor type connections, potential energy fixation, active pocket search, and dummy generating are all steps in the receptor preparation process. Docking patterns and interaction parameters were exported to score inhibitory activity using a scoring function (S, kcal/mol) and analyze interaction features [ 22 , 23 , 28 , 31 ].…”

Section: Methodsmentioning

confidence: 99%

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Synthesis, DFT, Biological and Molecular Docking Analysis of Novel Manganese(II), Iron(III), Cobalt(II), Nickel(II), and Copper(II) Chelate Complexes Ligated by 1-(4-Nitrophenylazo)-2-naphthol

Alghuwainem

El‐Lateef

Khalaf

et al. 2022

IJMS

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Novelmanganese(II), iron(III), cobalt(II), nickel(II), and copper(II) chelates were synthesized and studied using elemental analysis (EA), infrared spectroscopy, mass spectrometry, ultraviolet-visible spectroscopy, and conductivity, as well as magnetic measurements and thermogravimetric analysis (TG). The azo-ligand 1-[(4-nitrophenyl)diazenyl]-2-naphthol (HL) chelates to the metal ions via the nitrogen and oxygen centers of the azo group and the hydroxyl, respectively. The amounts of H2O present and its precise position were identified by thermal analysis. Density functional theory (DFT) was employed to theoretically elucidate the molecular structures of the ligand and the metal complexes. Furthermore, the quantum chemical parameters were also evaluated. The antimicrobial properties were evaluated against a group of fungal and bacterial microbes. Interestingly, the bioactivity of the complexes is enhanced compared to free ligands. Within this context, the CuL complex manifested the lowest activity, whereas the FeL complex had the greatest. Molecular docking was used to foretell the drugs’ binding affinity for the structure of Escherichia coli (PDB ID: 1hnj). Protein-substrate interactions were resolved, and binding energies were accordingly calculated.

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Section: Resultsmentioning

confidence: 55%

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

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Synthesis, DFT, Biological and Molecular Docking Analysis of Novel Manganese(II), Iron(III), Cobalt(II), Nickel(II), and Copper(II) Chelate Complexes Ligated by 1-(4-Nitrophenylazo)-2-naphthol

Alghuwainem

El‐Lateef

Khalaf

et al. 2022

IJMS

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“…In addition to playing the role of an electron acceptor, the low‐lying unoccupied mode of orbital (LUMO) was also the empty orbital that was located closest to the nucleus. Therefore, a molecule's reactivity with electrophiles and nucleophiles is defined by its HOMO and LUMO orbitals, respectively 79 . The value of ∆ E offers a clue about the reactivity of the molecules 80 .…”

Section: Resultsmentioning

confidence: 99%

“…Therefore, a molecule's reactivity with electrophiles and nucleophiles is defined by its HOMO and LUMO orbitals, respectively. 79 The value of ΔE offers a clue about the reactivity of the molecules. 80 Because ΔE is the more diminutive of the molecules, it is the one that reacts more strongly to docking.…”

Section: Deduction Of Complex Constructionmentioning

confidence: 99%

New mixed‐ligand thioether‐quinoline complexes of nickel(II), cobalt(II), and copper(II): Synthesis, structural elucidation, density functional theory, antimicrobial activity, and molecular docking exploration

El‐Lateef

Khalaf

Kandeel

et al. 2023

Applied Organom Chemis

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The main purpose of the current work is the design and synthesis of new Co(II), Ni(II), and Cu(II) mixed‐ligand complexes derived from simple and easily synthesized azo‐ligand, [2‐(phenylthio)phenyl]diazenyl}‐2‐naphthol (HTe), with 8‐hydroxyquinoline (HQ) to improve and understanding their action as an antimicrobial candidate and their therapeutic efficiency with the aid of density functional theory (DFT) calculations and molecular docking studies, which considered a hot topic of research. To access this target, and to explore the effect of changing metal ion type, the new Co(II), Ni(II), and Cu(II) mixed‐ligand complexes were firstly synthesized and characterized via elemental analysis, Fourier transform infrared (FT‐IR), mass spectrometry, ultraviolet–visible spectroscopy, magnetic susceptibility, thermogravimetric analysis (TGA), and stoichiometry analysis molar ratio method. Upon further inspection, the octahedral structures of the isolated metal complexes were found. The compounds' molecular structures were optimized using the DFT technique, and the quantum chemical parameters were evaluated. To determine whether or not these compounds are effective in preventing the spread of harmful bacteria and fungi, two of the most common environmental pollutants in the Arab world, a disc diffusion test was conducted. The prepared complexes were much more efficient against bacteria than the pristine ligands. Molecular docking experiments helped researchers learn which medicines inhibited the 1fj4 protein. All other tested compounds were found to have lower binding affinities than CuTeQ. This suggests that these compounds have the potential as starting points for the production of new classes of antibiotics. Finally, a correlation of the in vitro activity with the DFT and molecular docking data has been done and discussed.

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Copper (II) complexes of a hydrazone ligand bearing quinoline moiety: Preparation, spectral, antitumor, and molecular docking studies

El‐Inany,

Seleem,

El‐Shetary

et al. 2023

Applied Organom Chemis

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Reaction of 1‐(4‐methylquinoline‐2‐yl)hydrazine with Alloxan yielded a new hydrazone ligand (AlloxHQ). Binary copper (II) AlloxHQ complexes have been successfully prepared utilizing different copper (II) salts (chloride, bromide, sulfate, and acetate). Moreover, ternary complexes have been prepared by using secondary ligands; 1,10‐phenanthroline and oxine. The structures of AlloxHQ and Cu (II)‐AlloxHQ complexes have been investigated with the aid of elemental analysis, nuclear magnetic resonance, infrared, electronic, mass, and electron spin resonance spectra, thermal analysis in addition to measurements of molar conductivity and magnetic susceptibility. Mono‐, bi‐, and tri‐nuclear complexes were obtained, reflecting that the coordinating manner of AlloxHQ is extremely influenced by both the nature of the counter anion and the pH of the medium. AlloxHQ acts as a tri‐, bi‐, or penta‐dentate ligand with different modes of bonding. AlloxHQ and its copper (II) complexes exhibited antitumor activity towards Ehrlich Ascites Carcinoma and coordination with copper improved the antitumor activity. The biological activity was confirmed by molecular docking study to investigate how the title compounds bind to the CDK‐5 inhibitor‐crystal structure of inhibitor EFP with CDK‐2 (PDB ID: 3IG7).

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Synthesis, physicochemical properties, biological, molecular docking and DFT investigation of Fe(III), Co(II), Ni(II), Cu(II) and Zn(II) complexes of the 4-[(5-oxo-4,5-dihydro-1,3-thiazol-2-yl)hydrazono]methyl}phenyl 4-methylbenzenesulfonate Schiff-base ligand

Cited by 53 publications

References 56 publications

Synthesis, DFT, Biological and Molecular Docking Analysis of Novel Manganese(II), Iron(III), Cobalt(II), Nickel(II), and Copper(II) Chelate Complexes Ligated by 1-(4-Nitrophenylazo)-2-naphthol

Synthesis, DFT, Biological and Molecular Docking Analysis of Novel Manganese(II), Iron(III), Cobalt(II), Nickel(II), and Copper(II) Chelate Complexes Ligated by 1-(4-Nitrophenylazo)-2-naphthol

New mixed‐ligand thioether‐quinoline complexes of nickel(II), cobalt(II), and copper(II): Synthesis, structural elucidation, density functional theory, antimicrobial activity, and molecular docking exploration

Copper (II) complexes of a hydrazone ligand bearing quinoline moiety: Preparation, spectral, antitumor, and molecular docking studies

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