Comprehensive Study on Synthesis, Quantum Chemical Calculations, Molecular Modeling Studies, and Cytotoxic Activities of Metal(II) Schiff Base Complexes

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

Опубликована: Фев. 5, 2025

ABSTRACT In this study, mononuclear Ni(II), Cu(II), Zn(II), and Pd(II) complexes of a diimine molecule (H 2 L) were synthesized, their structures elucidated by NMR, FT‐IR, UV–Vis, ICP‐OES, molar conductivity, magnetic susceptibility, elemental analysis techniques. Stoichiometric spectroscopic data revealed that the have metal:ligand ratio 1:1 Schiff base coordinates with metal(II) ion via nitrogen atoms two imine groups oxygen anions phenolate moieties square planar geometry. The cytotoxic activity properties ligand its metal screened in distinct cancer cell lines: lung (A549) colon (DLD‐1). optimized molecular geometries, electrostatic potential diagrams, total density states plots, frontier orbitals H L all at ground level calculated using functional theory. LANL2DZ basis set containing effective core potentials for transition metals was used quantum chemical calculations. calculations supported geometry ions complexes. molecules to inhibit MLK4 kinase domain (PDB ID: 4UYA) involved progression examined docking study best inhibition belonged binding energy −10.8 kcal/mol. stability L–4UYA complex physiological media also confirmed dynamics simulation 100 ns.

Язык: Английский

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Transition metal complexes of sulfonamide-based Schiff base ligand: Synthesis, Characterization, A Biological assessment, DFT, and ADME studies

Journal of Molecular Structure, Год журнала: 2024, Номер unknown, С. 140907 - 140907

Опубликована: Ноя. 1, 2024

Язык: Английский

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Thiophene-based Hydrazones and Their Metal Complexes: Synthesis, Structure Affirmation, Antioxidant and Cytotoxic Activity, Photoluminescence, Molecular Docking, and ADMET Studies

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 141716 - 141716

Опубликована: Фев. 1, 2025

Язык: Английский

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Synthesis and Characterization of Novel Hydrazone Complexes: Exploring DNA/BSA Binding and Antimicrobial Potential

ACS Omega, Год журнала: 2025, Номер 10(7), С. 7428 - 7440

Опубликована: Фев. 13, 2025

Research involving coordination chemistry with Schiff base hydrazones finds applications in various areas, particularly bioinorganic and biomedicine. This work aims to contribute this field by employing the ligand (E)-2-((2-(benzothiazol-2-yl)hydrazone)methyl)phenol (H2L), synthesized via a condensation reaction salicylic aldehyde. The was isolated, characterized, subsequently complexed nickel(II) chloride copper(II) nitrate, yielding three new crystalline complexes: [Ni(HL)2] (1), [Ni2(L)2(Py)2(EtOH)]·DMF·0.5H2O (2), [Cu3(L#)2(DMF)2] (3) (where Py = pyridine). metal complexes were structurally characterized using IR, UV–vis, TGA-DSC, SCXRD techniques. These analyses confirmed of center nitrogen oxygen donor atoms, establishing formation mono-, bi-, trinuclear complexes, respectively. DNA interaction studies performed through spectroscopic titration viscosity measurements, indicating that interact an intercalative mode, order being 3 > 2> 1. Partition coefficient analysis revealed 1 have greater tendency partition into organic phase, suggesting their potential cross lipid membranes, while complex 2 are more hydrophilic. Fluorescence-based BSA binding demonstrated interactions between biomolecule, following same as observed interaction. Biological tests showed lacked antimicrobial antiyeast activity, biologically active. Notably, copper displayed strongest antibacterial effect, likely due copper's essential biological role.

Язык: Английский

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Novel transition metal (II) complexes of hydrazones as potential antitumor agents: Synthesis, characterization, DFT computations, cytotoxic activities, molecular docking and simulation studies

Inorganica Chimica Acta, Год журнала: 2025, Номер unknown, С. 122634 - 122634

Опубликована: Март 1, 2025

Язык: Английский

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Copper(II), cobalt(II), nickel(II), and iron(II) mixed complexes formed by Schiff base and 1,10-phenanthroline as secondary chelates: Preparation, characterization, antimicrobial, antioxidant, and molecular docking studies

Inorganica Chimica Acta, Год журнала: 2025, Номер unknown, С. 122692 - 122692

Опубликована: Апрель 1, 2025

Язык: Английский

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Novel europium(III), terbium(III), and gadolinium(III) Schiff base complexes: Synthesis, structural, photoluminescence, antimicrobial, antioxidant, and molecular docking studies

Polyhedron, Год журнала: 2024, Номер unknown, С. 117275 - 117275

Опубликована: Окт. 1, 2024

Язык: Английский

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