Nickel (II) and Copper (II) Schiff Base Derivatives: Design, Characterization, Biological Activity DOI
Hany M. Abd El‐Lateef, Mai M. Khalaf, Mohamed Gouda

и другие.

ChemistrySelect, Год журнала: 2024, Номер 9(47)

Опубликована: Дек. 1, 2024

Abstract This work presents the designing and characterization of two novel metal complexes derived from a Schiff base, N , ’‐ethane‐1,2‐diylbis[1‐(2‐chloroquinolin‐3‐yl)methanimine] (EBCQ), coordinated with Ni (II) (NiEBCQ), Cu (CuEBCQ). Structures complex derivatives were proposed utilizing variety analytical methods having elemental analysis, ultraviolet‐visible spectroscopy, mass infrared magnetic properties, conductivity measurement, thermal analysis. The obtained data revealed octahedral geometries for both NiEBCQ CuEBCQ complexes, denoted as [Ni(EBCQ)(H 2 O) (Cl) ] [Cu(EBCQ)(H ], respectively. Density functional theory computations employed confirming molecular structures exploring quantum chemical parameters EBCQ its derivatives. anti‐inflammatory results reveal that ligand NiEBCQ, CuEBCQ, exhibit varying degrees inhibition, showing highest potency. achieved 89.80% inhibition at 300 µM, an IC 50 value 86.38 indicating superior activity compared to ( 92.33 µM) 169.07 µM). In antioxidant assays, again showed most pronounced activity, achieving 74.16 outperforming 89.06 101.58 antibacterial tests confirmed complexes' superiority, particularly which displayed excellent against Bacillus cereus ligand. Molecular docking studies targeting specific proteins (5IKT human cyclo‐oxygenase‐2, 5IJT peroxiredoxin 2) performed assess binding affinities interactions propose promising potential application therapeutic agents diverse biological activities. Finally, effectiveness monitored opposed several Gram‐positive Gram‐negative bacteria.

Язык: Английский

Design, Characterization, and DFT Exploration of New Mononuclear Fe(III) and Co(II) Complexes Based on Isatin-hydrazone Derivative: Anti-inflammatory Profiling and Molecular Docking Insights DOI
Mha Albqmi, Nadia A. A. Elkanzi,

Ali M. Ali

и другие.

Journal of Molecular Structure, Год журнала: 2024, Номер 1319, С. 139494 - 139494

Опубликована: Июль 29, 2024

Язык: Английский

Процитировано

14
New phthalazine based nickel (II), cobalt (II), and copper (II) mixed-ligand complexes; characterization, physicochemical properties, anti-inflammatory, antifungal, antibacterial, DFT and molecular docking exploration DOI
Mai M. Khalaf, Hany M. Abd El‐Lateef,

Mohamed Gouda

и другие.

Journal of the Indian Chemical Society, Год журнала: 2024, Номер 101(8), С. 101191 - 101191

Опубликована: Май 29, 2024

Язык: Английский

Процитировано

9
Synthesis, Characterization, and In Vitro Antimicrobial Studies of New Mn(II), Fe(III) and Ni(III) Complexes Based on 4-[(2 sulfanylphenyl)diazenyl]naphthalen-1-ol ligand DOI
Mai M. Khalaf, Hany M. Abd El‐Lateef,

Mohamed Gouda

и другие.

Journal of the Indian Chemical Society, Год журнала: 2025, Номер unknown, С. 101601 - 101601

Опубликована: Янв. 1, 2025

Язык: Английский

Процитировано

1
High Nonlinear Optical Performance of p-Tert-Butylthiacalix arene Derivatives: Synthesis, Characterization, and Theoretical Validation DOI
Mohammed B. Hawsawi, Omran A. Omran, Aly Abdou

и другие.

Optical Materials, Год журнала: 2025, Номер unknown, С. 116642 - 116642

Опубликована: Янв. 1, 2025

Язык: Английский

Процитировано

0
Design, characterization, antioxidant activity, and molecular docking study of sulfadiazine derivative-based Ni (II) and Cu (II) complexes DOI
Nadia A. A. Elkanzi,

Alaa Muqbil Alsirhani,

Ali M. Ali

и другие.

Journal of Molecular Liquids, Год журнала: 2025, Номер unknown, С. 126937 - 126937

Опубликована: Янв. 1, 2025

Язык: Английский

Процитировано

0
Green Synthesis of New Water‐Soluble Nickel (II) and Copper (II) Mixed‐Ligand Complexes: Characterization, DFT, In Vitro Biological Evaluation, and COVID‐19 Molecular Docking DOI Open Access
Mai M. Khalaf, Hany M. Abd El‐Lateef, Amro Ahmed Taha

и другие.

Applied Organometallic Chemistry, Год журнала: 2025, Номер 39(3)

Опубликована: Фев. 5, 2025

ABSTRACT This study presents the synthesis, characterization, and bioevaluation of novel water‐soluble nickel (NiMNPSCA) copper (CuMNPSCA) mixed‐ligand complexes. The complexes were synthesized in aqueous media using Ni (II) or Cu (II), sodium salicylate (SCA), a Schiff base derived from 2‐hydroxy naphthaldehyde (MNP). Comprehensive characterization was achieved UV–vis, IR spectroscopy, mass spectrometry, elemental analysis, thermal magnetic techniques. Both exhibited exceptional stability (melting points > 300°C), water solubility, 1:1 electrolyte behavior. Structurally, NiMNPSCA adopts tetrahedral geometry, while CuMNPSCA features an octahedral arrangement. Quantum chemical analyses revealed narrower energy gap ( ΔE = 3.06 eV) higher electrophilicity index ω 9.66) for CuMNPSCA, suggesting superior reactivity biological potential. demonstrated significantly enhanced antibacterial, antifungal, anti‐inflammatory activities compared to their free ligands, with showing efficacy comparable standard agents both antimicrobial applications. Notably, potent activity, achieving highest inhibition rate IC 50 value competitive ibuprofen. Molecular docking studies reinforced these findings, highlighting strong binding affinities dihydropteroate synthase (DHPS, PDB ID: 5JQ9; −8.00 kcal/mol), cyclooxygenase (COX, 6COX; −9.80 SARS‐CoV‐2 main protease (Mpro, 6LU7; −7.60 kcal/mol). Detailed interaction analysis that metal coordination complexes' through hydrogen bonds, π‐π stacking, π‐cation interactions. work positions as highly promising candidates antimicrobial, drug development, emerging standout compound therapeutic Its multifaceted bioactivity, combined robust structural reactivity, underscores its potential versatile agent, particularly resistance anti‐COVID‐19 strategies.

Язык: Английский

Процитировано

0
Structural and biological investigations of Fe(III) and Co(II) complexes with tryptophan and 2,2'-bipyridine: implications for antibacterial and antifungal applications DOI Creative Commons
S. A. Al‐Ghamdi

Journal of Umm Al-Qura University for Applied Sciences, Год журнала: 2025, Номер unknown

Опубликована: Март 3, 2025

Abstract This study focused on the design and stractural characterization of two new transition metal complexes derived from Tryptophan (Trp) 2,2'-bipyridine (Bip), coordinated with Iron(III) (FeTrpBip) Cobalt(II) (CoTrpBip) ions. Structural elucidation these was achieved using a range advanced analytical techniques. Thermal analysis revealed stability decomposition behaviors complexes. The data indicated that both FeTrpBip CoTrpBip exhibit octahedral coordination geometries, structural formulas identified as [Fe(Trp)(Bip)(Cl) 2 ] [Co(Trp)(Bip)(Cl)(H O)], respectively. To support experimental data, Density Functional Theory (DFT) calculations had been performed. These confirmed proposed structures provided detailed quantum chemical parameters, including HOMO–LUMO energies, molecular orbitals, electronic distributions, which are important for understanding complexes' reactivity. Further, extensive in vitro biological evaluations assessed antifungal antibacterial evaluation synthesized bioassays demonstrated displayed significantly enhanced bioactivity compared to free ligands, indicating synergistic effect efficacy ligands. Molecular docking studies were subsequently conducted explore mechanisms action at level, specifically targeting E. coli FabH–CoA (PDB ID: 1HNJ). FabH receptor, essential fatty acid biosynthesis, chosen evaluate antimicrobial potential Docking simulations valuable insights into binding affinities, interaction key amino residues involved process. results highlight significant therapeutic complexes, positioning them promising reagents further development medical science. observed effects due underscore advance therapies address challenges associated resistant strains.

Язык: Английский

Процитировано

0
Exploration of Novel Nickel(II) and Copper(II)–Levofloxacin Mixed‐Ligand Complexes: Structural Study, DFT Insights, Molecular Docking, and In Vitro Bioactivity Assessment DOI Open Access
Mai M. Khalaf, Amro Ahmed Taha, Hany M. Abd El‐Lateef

и другие.

Applied Organometallic Chemistry, Год журнала: 2025, Номер 39(4)

Опубликована: Март 4, 2025

ABSTRACT In this study, we combined NiCl 2 and CuCl with levofloxacin (LEV) in the presence of 2,6‐di(1 H ‐pyrazol‐1‐yl)pyridine (DPP) to generate two novel NiLEVDPP CuLEVDPP mixed‐ligand complexes. Evaluating their antibacterial, antifungal, anti‐inflammatory, antioxidant properties was goal. Numerous analytical methods, such as elemental analysis, molar conductivity, electronic spectroscopy, infrared mass spectrometry, magnetic susceptibility measurements, thermogravimetric were used confirm chelation process determine structures these The findings demonstrated that carbonyl carboxylic oxygen atoms LEV –C=N– nitrogen DPP's pyridine pyrazole rings facilitate coordination between metal ions. octahedral geometries Ni(II) (NiLEVDPP) Cu(II) (CuLEVDPP) complexes proposed confirmed by density functional theory (DFT) calculations. addition, metrics including energy gaps, chemical hardness, softness, potential, electrophilicity index studied. Frontier molecular orbitals (HOMO LUMO) electrostatic potential (MEP) also investigated. synthesized compounds showed remarkable efficiency when tested vitro against a variety harmful bacteria fungi for antibacterial activities. Additionally, anti‐inflammatory effects studied, activity evaluated using DPPH test. results outperformed free ligands terms antioxidant, effects. Molecular docking experiments further supported demonstrating strong binding affinity towards target receptors 1HNJ, 5IJT, 5IKT.

Язык: Английский

Процитировано

0
Investigation of new copper(II) complexes derived from carbimazole and alanine/phenylalanine amino acids: DFT, molecular docking, and bioactivity evaluation DOI
Hany M. Abd El‐Lateef, Mai M. Khalaf, Amro Ahmed Taha

и другие.

Polyhedron, Год журнала: 2025, Номер unknown, С. 117515 - 117515

Опубликована: Март 1, 2025

Язык: Английский

Процитировано

0
Ni(II) and Cu(II) complexes of pyridine-carboxamide Schiff base: Synthesis, characterization, and antioxidant activities evaluation DOI Open Access
Nevin Turan, Olcay Aydın, Kenan Buldurun

и другие.

Hacettepe Journal of Biology and Chemistry, Год журнала: 2025, Номер 53(2), С. 29 - 38

Опубликована: Март 13, 2025

This research introduces two novel Schiff base complexes: [LNi(H2O)2]H2O and [LCu]3H2O, where L represents (E)-2-(5-bromo-2-hidroksibenzilidenamino)-6-metil-4,5,6,7-tetrahidrotiyeno[2,3-c]piridin-3-karboksamid. These complexes were synthesized by reacting of ligand (L) containing ON donor atoms with an equimolar amount NiCl2∙6H2O Cu(NO3)2∙3H2O salts. The compounds extensively characterized using various analytical spectroscopic techniques, including elemental analysis, FT-IR, 1H-NMR, 13C-NMR, UV-Vis spectroscopy, mass spectrometry, magnetic susceptibility measurements, molar conductivity, thermogravimetric analysis. Additionally, the antioxidant properties both evaluated in vitro three methods: DPPH free radical scavenging activity, ABTS+ cation CUPRAC reducing power. From data, it was observed that Ni(II) complex has octahedral structure Cu(II) a square planar structure. activity results indicated some demonstrated superior effects compared to ligand.

Язык: Английский

Процитировано

0