Structural Characterization, XRD, DFT Calculations, Docking, Antimicrobial, Anticancer Applications, and Electrochemical Performance Studies of Some New Schiff Base Transition Metal Complexes

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

Опубликована: Март 4, 2025

ABSTRACT The condensation of 3‐amino‐1H‐1,2,4‐triazole with 2‐benzoyl benzoic acid produced a novel Schiff base ligand (H 2 L). structure synthesized H L and its metal complexes [Co(II), Ni(II), Cu(II), Zr(IV)] were characterized by mass spectrometry, FT‐IR, 1 NMR, XRD, UV‐vis, ESR, TG‐DTG analyses also, supported computational approaches. FT‐IR spectral data showed that acts in tridentate mode through azomethine nitrogen, the nitrogen triazole, carboxylate group oxygen. XRD results indicated compounds polycrystalline monoclinic systems for L, Co(II), Cu(II) but orthorhombic Zr(IV) Ni(II) complexes. Coats–Redfern Horowitz–Metzger equations utilized. optical characteristics evaluated. From DFT, Δ E values our varied from 0.033 eV more reactive Co(II) complex to 0.109 less Zr(IV)complex compared (0.113 eV). Also, σ values, considered soft L. band gap ( g ) those DFT found be equivalent. metallic assessed their antibacterial activity as well antifungal activity. exhibited significant antimicrobial efficacy. evaluated cytotoxic against ATB‐37 colon cancer cell line. Notably, effects than other compounds. subjected molecular docking into TRK (PDB: 1t46), DHFR 2W9H), PaaABC 4IIT), NatB 5K04) predict or help interpretation cytotoxicity potential. electrochemical behavior complex–modified electrodes was cyclic voltammetry (CV), galvanostatic charge–discharge (GCD), impedance spectroscopy (EIS) measurements, all performed 6‐M KOH electrolyte. have much higher capacitance modified electrodes.

Язык: Английский

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Syntheses, characterization and crystal structures of cobalt(II/III) and copper(II) complexes derived from 5-bromo-2-(isopropyliminomethyl)phenolwith antibacterial activity

Polyhedron, Год журнала: 2025, Номер unknown, С. 117520 - 117520

Опубликована: Март 1, 2025

Язык: Английский

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Crystal structural characterization, molecular docking and ADMET analysis of new Cu(II) Schiff base complexes: Antiviral properties against SARS-CoV-2 and HPV

Polyhedron, Год журнала: 2025, Номер unknown, С. 117549 - 117549

Опубликована: Апрель 1, 2025

Язык: Английский

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In Silico Analysis of Curcumin's Targeted Cancer Therapy: Folate Receptor Pathways and Molecular Interaction Insights

Chemistry & Biodiversity, Год журнала: 2024, Номер unknown

Опубликована: Дек. 16, 2024

This study explores the therapeutic potential of curcumin (CUR) in cancer therapy, specifically examining its targeted transport through folate receptors and interaction with certain proteins breast cell lines. We employed molecular docking technique to assess binding affinities CUR 1H1Q, 1UOM, 4JDD, 5U2D MCF10A normal epithelial line protein 5UGB. Out these, CUR-1H1Q complex exhibited greatest affinity. To stability this a biological setting, we conducted dynamics simulations 1H1Q-CUR for duration 100 ns. The demonstrated an extremely stable Cα-backbone, exhibiting consistently low root mean square deviation. radius gyration measurements suggested condensed structure specific areas flexibility. simulation revealed consistent hydrogen bond between indicating robust long-lasting two molecules. results indicate that cytotoxicity on MCF7 lines is mainly affected by interactions several found these cells. Among four tested, 1H1Q has influence. high affinity curcumin, which creation complexes, seems trigger death. Curcumin's biocompatibility toxicological effects were investigated both cancerous enhanced toxicity lines, while demonstrating reduced

Язык: Английский

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