Efficient adsorption of fluorescein dye from aqueous solutions by Al/Th-MOF bimetal-organic frameworks: Adsorption isotherm, kinetics, DFT computation, and optimization via Box-Behnken design

Process Safety and Environmental Protection, Год журнала: 2024, Номер 190, С. 353 - 371

Опубликована: Авг. 22, 2024

Язык: Английский

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Enhancing methyl violet 2B pollutant removal from wastewater using Al-MOF encapsulated with poly (itaconic acid) grafted crosslinked chitosan composite sponge: Synthesis, characterization, DFT calculation, adsorption optimization via Box-Behnken Design

International Journal of Biological Macromolecules, Год журнала: 2024, Номер 276, С. 133909 - 133909

Опубликована: Сен. 1, 2024

Язык: Английский

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Design, synthesis, structural characterization, molecular docking, antibacterial, anticancer activities, and density functional theory calculations of novel MnII, CoII, NiII, and CuII complexes based on pyrazolone-sulfadiazine azo-dye ligand

Journal of Molecular Structure, Год журнала: 2024, Номер 1318, С. 139402 - 139402

Опубликована: Июль 22, 2024

Язык: Английский

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The development of a bio-based metal-organic framework coated with carboxymethyl cellulose with the ability to deliver curcumin with anticancer properties

Materials Today Chemistry, Год журнала: 2024, Номер 37, С. 101976 - 101976

Опубликована: Март 1, 2024

Язык: Английский

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Synthesis, structural characterization, in vitro biological activity, and DFT calculations of Cu(II) complex

Applied Organometallic Chemistry, Год журнала: 2024, Номер 38(7)

Опубликована: Май 23, 2024

Using a diazonium combination of aniline and 1,3‐diphenylpropane‐1,3‐dione, the Japp‐Klingemann reaction yielded 1,3‐diphenyl‐2‐(2‐phenylhydrazono)propane‐1,3‐dione ligand ( HL ). The copper (II) complex has been made using acetate salt. geometry its Cu chelate were described through CHN analyses, FTIR, UV–Visible, XRD, TGA, magnetic susceptibility tests. According to spectral data, exhibits monobasic bidentate behavior by connecting N atom hydrazone moiety (=N − NH−) deprotonating beside oxygen carbonyl (C=O) group forming octahedral geometry. Density functional theory (DFT) calculations done molecular studio software examine optimal complexity. MCF‐7 HepG‐2 cell lines demonstrated anticancer action in response complex. Additionally, inhibition zone diameter was used assess vitro antibacterial particular toward Gram +ve bacteria Staphylococcus aureus Gram‐ve Escherichia coli E. Both viscosity absorption spectra Calf‐thymus DNA binding experimentations compounds.

Язык: Английский

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Synthesis, structural characterization, antioxidant, cytotoxic activities and docking studies of schiff base Cu(II) complexes

Heliyon, Год журнала: 2023, Номер 9(10), С. e21015 - e21015

Опубликована: Окт. 1, 2023

By combining hydrazide with 2-Acetylpyridine, a hydrazone ligand (HL) was successfully created. Several copper(II) salts have been used to create three complexes (acetate, sulphate, and chloride). The its (1–3) were studied via variety of analytical techniques, including elemental analysis, electronic, infrared, UV–vis Spectrum, XRD study, thermal also molar conductivity amounts. spectrum results indicate that in all complexes, the exhibits monobasic tridentate behavior. Octahedral geometries present metal complexes. Coats-Redfern equations compute describe dynamics properties several steps TGA (Ea, A, ΔH*, ΔS*, ΔG*). Calculations using density functional theory (DFT) done at molecular studio software toward examine ligands agent's complexes' best structures. MCF-7 addition HepG-2 cell lines resistant tumor-inducing effects chelates. vitro antioxidant capacities estimated DPPH free radical scavenger assays. Furthermore, zones inhibition length accustomed test antimicrobial effect particular towards Staphylococcus aureus (Gram positive bacteria) E. coli negative bacteria). Both absorption spectra viscosity measurements calf thymus DNA binding study In order explore docking research chelates, crystallographic construction SARS-active CoV-2's site protein (PDB ID:6XBH) (COVID-19) breast cancer distorted ID: 3hb5).

Язык: Английский

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Benzohydrazide derivative metal complex's antimicrobial and inhibitory effects on liver cancer cell lines and quinone oxidoreductase 2: Experimental, molecular docking, and DFT investigations

Journal of Molecular Structure, Год журнала: 2024, Номер 1308, С. 138073 - 138073

Опубликована: Март 18, 2024

Язык: Английский

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Investigation of mono-nuclear cobalt(II) complexes with a tri-dentate quinoxalyl-hydrazone ligand for their potential in biological research and interaction with ct-DNA.

International Journal of Biological Macromolecules, Год журнала: 2024, Номер 288, С. 138617 - 138617

Опубликована: Дек. 16, 2024

Язык: Английский

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Copper(II) binuclear complexes with 3-Aminopyridine-2-carboxaldehyde N(4)-methylthiosemicarbazone: Synthesis, Crystal Structure, Biological Evaluation

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 141399 - 141399

Опубликована: Янв. 1, 2025

Язык: Английский

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Synthesis, Spectroscopic Characterization, DFT Calculations, and Molecular Docking of Novel Thiourea Complexes and Their Cytotoxic and Antimicrobial Activities

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

Опубликована: Март 12, 2025

ABSTRACT This research presents the synthesis and comprehensive characterization of two novel bioactive thiourea derivatives (TU 1 TU 2 ) their complexes with Pd(II), Cd(II), Cu(II), Ni(II) salts. The ligands effectively formed stable chelates metal ions, displaying specific 1:1 1:2 stoichiometric ratios. Reduction Cu(II) by was approved diamagnetic behavior yielded Cu(I)‐TU complexes. Thermal analysis indicated that possess significant thermal stability. Computational studies provided detailed insights into electronic properties, such as energy gaps dipole moments, which correlate observed chemical reactivity cell membrane permeability to Notably, Cd(II)‐TU complex demonstrated in vitro anticancer activity IC 50 values 17.8 ± 0.6 μM 12.0 0.3 against MCF‐7 HepG‐2 lines, respectively. displayed slightly superior compared cisplatin nearly threefold efficacy imatinib. could be due existence many electron‐rich sites 1,4‐benzodioxane moiety less bulky acetamide substituent ligand. data suggest synthesized compounds, especially ligand, are promising candidates for further investigation therapeutic applications, particularly development agents.

Язык: Английский

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