Fabrication, structural inspection, stability studies in solution and DFT calculations of some novel complexes drived from 4-(Benzothiazol-2-yliminomethyl)-phenol ligand: Pharmaceutical applications supported by molecular docking approach

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 141284 - 141284

Опубликована: Янв. 1, 2025

Язык: Английский

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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, Год журнала: 2025, Номер 39(3)

Опубликована: Фев. 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

Язык: Английский

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Tailoring of novel water soluble Pd(II), Cu(II), Fe(III) and VO(II) chelates based on 4-[(5-bromo-2-hydroxy-benzylidene)-amino]-benzenesulfonate ligand: Synthesis, spectral investigations, DNA interaction and pharmaceutical applications supported by molecular docking approach

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 141780 - 141780

Опубликована: Фев. 1, 2025

Язык: Английский

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Phosphotungstic acid and sulphonic acid functionalised SBA-15 for the synthesis of 2,4,5 trisubstituted and 1,2,4,5 tetrasubstituted imidazole derivatives

Journal of Porous Materials, Год журнала: 2025, Номер unknown

Опубликована: Янв. 21, 2025

Язык: Английский

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A highly substituted isoquinolinethione: Synthesis, crystal structure, DFT analysis and molecular docking studies against a series of the SARS-CoV-2 proteins

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 141527 - 141527

Опубликована: Янв. 1, 2025

Язык: 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, Год журнала: 2025, Номер 39(3)

Опубликована: Фев. 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.

Язык: 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, Год журнала: 2025, Номер unknown, С. 141839 - 141839

Опубликована: Фев. 1, 2025

Язык: Английский

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Design, synthesis, antidiabetic evaluation and computational modeling of phenylnaphthalene-2-sulfonate derived hydrazones

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 141883 - 141883

Опубликована: Март 1, 2025

Язык: Английский

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Thiazole Modified Covalent Triazine Framework as Carcinogenic Metabolites Adsorbent: A DFT Insight

Journal of Molecular Graphics and Modelling, Год журнала: 2025, Номер 137, С. 109009 - 109009

Опубликована: Март 10, 2025

Язык: Английский

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DFT study of pure and Pt-decorated BN nanocone as a nanocarrier for nitrosourea anticancer drug

Journal of Molecular Graphics and Modelling, Год журнала: 2025, Номер 137, С. 109018 - 109018

Опубликована: Март 14, 2025

Язык: Английский

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