Design, Synthesis, Physico‐Chemical Characterization, Stability Determination, and Biomedical Applications of Some Novel Tetra‐Dentate Imine Metal Chelates Supported by Theoretical Approaches: Bridging Coordination Chemistry and Life Sciences

Applied Organometallic Chemistry, Journal Year: 2025, Volume and Issue: 39(3)

Published: Feb. 17, 2025

ABSTRACT The synthesis of 4‐Bromo‐2‐({2‐[(5‐bromo‐2‐hydroxy‐benzylidene)‐amino]‐5‐nitro‐phenylimino}‐methyl)‐phenol (BSNP ligand), a straightforward, highly adjustable, and efficient BSNP ligand, was demonstrated. Four novel ligand coordinating compounds were created. structures these clarified by variety spectroscopic analytical techniques, such as elemental analysis (CHN), spectroscopy (IR, NMR, mass spectrometry), conductivity, magnetic susceptibility, UV–Vis spectrum studies, theoretical investigations. Additional the showed that they surrounded an octahedral‐coordinating environment. With conductance values ranging from 0.9.60 to 11.87 Ω −1 cm 2 mol , molar Fe (III), Zn (II), Cu Ru (III) complexes are non‐electrolytes in fresh DMSO solutions, with exception BSNPRu complex, which is mono electrolyte. According IR spectra, uses (N O) donor sites (C=N C‐O) groups moiety coordinate through metal ions tetra‐dentate form. A 1:1 (metal:ligand) ratio proposed Job's approach based on data solution complexation. stability constant ( K f ) values, complexes' order found be BSNPFe > BSNPCu BSNPZn. pH profile under study stable throughout broad range, usually between = 4 10. geometric coordination capabilities inferred use electronic studies. To gain deeper insights into reactivity potential biological activity synthesized complexes, DFT calculations performed. computational carried out using DFT/B3LYP/6‐311g (d,p)/LANL2DZ level gas phase explore active quantum chemical compounds. Building encouraging results our in‐vitro analyses, demonstrated notable antimicrobial, antifungal, anticancer properties molecular docking simulations subsequently performed further substantiate promising activities. anti‐pathogenic generated materials experimentally verified against subset gram (+) (−) bacteria well some fungi agar diffusion method. Additionally, BSPN ligand's its compounds' cytotoxic action liver cells, breast, colon cancers investigated. Furthermore, examined ability suppress DPPH radical examined. landing ascertain how produced attached specific protein binding sites. Some chelates incorporating their elucidated different physico‐chemical, computational. Moreover, all new investigated tested vitro selected microbial strains cancer cell lines free radicals. biomedical applications confirmed

Language: Английский

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Design, Preparation, Physicochemical Characterization, and DFT Calculations of Some Novel Complexes Based on Bi‐Dentate Imine Ligand: Biomedical Applications and Molecular Docking Approach

Applied Organometallic Chemistry, Journal Year: 2025, Volume and Issue: 39(3)

Published: Feb. 11, 2025

ABSTRACT The complexes of Pd (II), VO Cu and Ni (II) with Schiff base (ABDS) derived from 2‐aminobenzothiazole 4‐(diethylamino)salicylaldehyde have been prepared. Various spectroscopic methodologies for analysis, which might include 1 H, 13 C NMR, infrared spectra (IR), ultraviolet–visible (UV–vis), magnetic values, applied to elucidate the construction these chemicals. For each complex, most suitable form has proposed as a result. chemical compound behaves bi‐dentate via NO donors into material ions within octahedral shape about 2+ , geometry square pyramidal planner around ion. substances were tested against different bacterial fungal strains. They demonstrated effective inhibition harmful bacteria under study cytotoxic activity (IC 50 ) (HCT‐116 cell line), (HepG‐2), (MCF‐7). metal chelates shown possess more antimicrobial than free chelate. ABDS ligand had only moderate antioxidant activity, but combined forms V (IV), exhibit ligand. These findings also corroborated hypothesis that combinations produced effects DPPH radicals comparable those regular vitamin C.

Language: Английский

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Development of Some Novel Hydrophilic Schiff Base Complexes: Synthesis, Spectroscopic Characterization, and DFT Calculation DNA‐Binding and Biomedical Studies Supported by Molecular Docking Approach

Applied Organometallic Chemistry, Journal Year: 2025, Volume and Issue: 39(3)

Published: Feb. 25, 2025

ABSTRACT Several unique transition metal chelates of ESSA = sodium;4‐[(3‐ethoxy‐2‐hydroxy‐benzylidene)‐amino]‐benzenesulfonate and its Cu(II), Fe(III), VO(II), Pd(II) were developed. Various spectral physicochemical experiments carried out to ascertain the geometrical form compounds under exploration. Spectrum info imine azomethine ligand was employed for clarification alterations structure triggered by complex formation. The formation complexes deploying continuous variation molar ratio explored, findings coincided with those observed in solid compounds, a (M:L) being (1:2) all complexes, except is (1:1) metal‐to‐ligand ratio. Electronic spectra magnetic moments can be applied derive data concerning geometric formations. activation thermodynamic variables related thermal breakdown identified using Coats–Redfern approach. coordinates Cu(II) through square planner geometry, Fe(III) into octahedral VO(II) pyramidal based on correlation techniques used inquiry DFT calculation. novel tested DNA binding spectroscopy, viscosity, gel electrophoresis. Intercalation or replacement modes hypothesized their interaction CT‐DNA. Molecular docking studies conducted analyze protein‐generated compounds' affinity. antibacterial, anticancer, antioxidant properties evaluated vitro. ESSAPd excelled over free ineffective therapy.

Language: Английский

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Corrosion Inhibition Effect of 2‐([(1E)‐(2‐hydroxyphenyl)methylene]amino) Benzoic Acid on Nickel in Sulfuric Acid: Electrochemical, Charge‐Discharge and Computational Studies

ChemElectroChem, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 10, 2025

Abstract Ni‐based alloys have excellent corrosion resistance and are widely used in the petrochemical industry. In this study, effect of sulfuric acid on Ni was analyzed by electrochemical tests theoretical studies absence presence 2‐([(1E)‐(2‐hydroxyphenyl)methylene]amino)benzoic (H2 L). Sulfuric acid's corrosive effect, notably fertilizer production, poses challenges for materials like nickel storage transport. Discussion which is frequently to handle given paper. The behavior (Ni) metal inhibitory (H 2 L) were investigated using a combination computational approaches. 0.5 M served as medium. H L evaluated Tafel plots impedance spectroscopy. Results show gradual decrease current density ( I corr. ) over time, accompanied an increase inhibition efficiency, attributed rising additive concentrations. maximum efficiency η =97.8 %) achieved at 1×10 −5 concentration 25 °C. predominantly affects anodic reaction compared cathodic reduces NiO formation electrode surfaces. Increasing solution temperature enhances indicating chemisorption following Langmuir model, supported Scanning electron microscopy (SEM) analysis confirms that H2 inclusion significantly resistance. Charge‐discharge processes studied SO 4 containing various dosages applied distinct densities. It interesting note both discharging time specific capacitance rises with raising each dosage . most enhancements obtained additive, (0.391 mAh 90 mA cm −2 ). Also, improved power energy features additive. Theoretical Density Functional Theory (DFT) reveal possesses low ΔE gap , facilitating chemical adsorption during process, underlining innovative nature strategy. Furthermore, L−Ni interaction effectively simulated DFT/B3LYP/6‐311+G**, providing valuable insights into compound's capabilities.

Language: Английский

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New isoindoline-1,3-dione derivatives as human acetylcholinesterase enzyme inhibitor: Single crystal structures, DFT calculations and molecular docking studies

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: 1331, P. 141525 - 141525

Published: Jan. 24, 2025

Language: Английский

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Temperature-Dependent IR and Dielectric Properties, and DFT calculations (FMOs and ELF), of 2-Amino-3-Nitropyridinium Hydrogen Sulfate Monohydrate

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141839 - 141839

Published: Feb. 1, 2025

Language: Английский

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A comparative density functional theory (DFT) and molecular dynamics study on Natamycin and Cefmetazole as effective corrosion inhibitor for mild steel: Electronic properties and adsorption behavior

Computational and Theoretical Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 115200 - 115200

Published: March 1, 2025

Language: Английский

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Synergistic Broad-Spectrum Bioactivity of Some Multifunctional Novel Anil Metal Chelates: Design, Synthesise, nonlinear optical properties, and biomedical applications supported by DFT and molecular docking insights

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 142390 - 142390

Published: April 1, 2025

Language: Английский

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