Ultrabright aggregation-induced materials for the highly sensitive detection of Ag+ and T-2 toxin

Food Chemistry, Год журнала: 2025, Номер 471, С. 142838 - 142838

Опубликована: Янв. 10, 2025

Язык: Английский

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Synthesis and Characterization of Octahedral Ni(II) and Cu(II) Complexes With Imidazole‐Based Ligands: Structural, DFT, and Molecular Docking, Enhanced Antimicrobial, and Anti‐Inflammatory Activity

Applied Organometallic Chemistry, Год журнала: 2025, Номер 39(5)

Опубликована: Апрель 20, 2025

ABSTRACT This study presents the synthesis, characterization, and biological evaluation of novel Ni(II) Cu(II) metal complexes formed with imidazoleacetic acid (IA) an imidazole‐based ligand (IM). The novelty this work lies in development these metal–ligand frameworks their enhanced properties, which surpass those free ligands. A comprehensive suite analytical techniques, including elemental analysis, IR spectroscopy, magnetic moment measurements, electronic spectra, mass spectrometry, thermal DFT calculations, confirmed successful formation NiIAIM CuIAIM a 1:1:1 (M:IA:IM) stoichiometry octahedral geometry. calculations revealed that coordination effectively lowered energy gap, increasing softness reactivity, thereby enhancing predicted activity. Antimicrobial studies demonstrated both exhibited superior antibacterial potency against Gram‐positive Gram‐negative bacteria compared to ligands, activity comparable standard antibiotic Chloramphenicol. Furthermore, showed significant antifungal efficacy Candida albicans Aspergillus niger , again outperforming uncoordinated Minimum inhibition concentration (MIC) values further validate potent antimicrobial effects. Additionally, displayed promising anti‐inflammatory activity, complex demonstrating highest potency, approaching drugs based on IC 50 values. Molecular docking DNA gyrase B as most candidate, showing strong binding affinity through multiple hydrogen bonds key amino residues, highlighting its potential mechanism. In conclusion, synthesized represent new agents, significantly These findings pave way for exploration metal‐based therapeutics combating infectious diseases inflammation.

Язык: Английский

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Aminated-Polyacrylonitrile-Ni-Imidazole Composite for CO2 Capture: Synthesis, Application and Mechanistic Insights

Surfaces and Interfaces, Год журнала: 2025, Номер unknown, С. 106590 - 106590

Опубликована: Апрель 1, 2025

Язык: Английский

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Fe(III) and Ni(II) Imidazole-Benzimidazole Mixed-Ligand Complexes: Synthesis, Structural Characterization, Molecular Docking, DFT Studies, and Evaluation of Antimicrobial and Anti-Inflammatory Activities

Dalton Transactions, Год журнала: 2025, Номер unknown

Опубликована: Янв. 1, 2025

This work delves into the synthesis, characterization, and bioactivity of new metal complexes imidazole (IM)-based benzimidazole (BZ)-based ligands with Fe(III) Ni(II) ions. Broad characterization techniques, including elemental analysis, IR spectroscopy, magnetic moment measurement, electronic spectral mass spectrometry, thermal DFT calculations, confirmed successful preparation a 1 : (M IM BZ) stoichiometry. The NiBZI M FeBZIM possessed octahedral geometry, one two water molecules coordinated Ni(II), respectively. calculations demonstrated that reduction energy gap increase in softness for resulted from coordination, enhancing reactivity biological activity complexes. NiBZIM exhibited strong antimicrobial activity, both displaying improved efficacy towards Gram-positive Gram-negative bacteria compared their corresponding free ligands. Their activities were comparable to standard antibiotic chloramphenicol. Furthermore, these good antifungal Aspergillus niger Candida albicans, surpassing MIC values also ensured enhanced Other than properties, significant anti-inflammatory where complex highest an IC50 value closer reference drug. Molecular docking studies on E. coli FabH-CoA (PDB ID: 1HNJ) human cyclooxygenase-2 (COX-2) 5IKT) revealed binding affinity formation several hydrogen bonds key amino acid residues, suggesting favorable antibacterial activity. Overall, newly synthesized immense potential as novel drugs

Язык: Английский

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Development of Accurate Forces for Mg²⁺ and Triphosphate Interactions in ATP·Mg²⁺ and GTP·Mg²⁺ Complexes

Journal of Chemical Theory and Computation, Год журнала: 2024, Номер unknown

Опубликована: Ноя. 21, 2024

In cells, adenosine triphosphate (ATP) and guanosine (GTP) molecules typically form tricoordinated or bicoordinated ATP·Mg

Язык: Английский

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A Novel “Three‐in‐One” Copper‐Based Metal‐Organic Framework Nanozyme Eradicates Colorectal Cancer and Overcomes Chemoresistance for Tumor Therapy

Advanced Science, Год журнала: 2024, Номер unknown

Опубликована: Дек. 4, 2024

Abstract Despite considerable advancements in the treatment of colorectal cancer (CRC), overall survival rate for patients with advanced CRC remains below 50%, primarily due to challenges posed by drug resistance and metastasis. Here, a novel “Three‐in‐One” Cu‐based metal‐organic framework nanozyme peroxidase‐like (POD‐like) activity has been successfully developed, aiming promote cell death dual targeting oxidative stress copper ion homeostasis, which could via apoptosis cuproptosis, facilitate hypoxia‐inducible factor 1α (HIF‐1α) degradation, leading reversal chemoresistance tumor therapy. These nanozymes, composed 2‐propylimidazole (Cu‐PrIm), feature distorted Cu‐N4 catalytic active center that mimics natural enzyme structures consisting histidine residues, endowing them enzyme‐like activities. The antitumor efficacy Cu‐PrIm nanozymes is validated various vivo models CRC. Especially exhibit excellent biocompatibility, biodegradability, tolerable toxicity profile mouse models, making strong candidate clinical translation. Taken together, study introduces therapeutic paradigm these vulnerabilities leveraging potential using address multiple pathways simultaneously.

Язык: Английский

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Developing Force Fields for Accurate Mg2+ and Triphosphate Interactions in ATP∙Mg2+ and GTP∙Mg2+ Complexes

Опубликована: Авг. 30, 2024

In cells, adenosine triphosphate (ATP) and guanosine (GTP) molecules typically form tri-coordinated or bi-coordinated ATP∙Mg2+ GTP∙Mg2+ complexes with Mg2+ ions bind to proteins, participating in regulating many important cellular functions. The accuracy of their force field parameters plays a crucial role studying the function-related conformations using molecular dynamics (MD) simulations. developed based on methyl model existing AMBER fields cannot accurately describe conformational distribution solution. this study, we develop for group new ribosyl model, considering dihedral coupling effect, accurate van der Waals (vdW) interactions, influence strongly polarized charges balance. can balance solution be applied simulate biological systems containing complexes.

Язык: Английский

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Principles of ion binding to RNA inferred from the analysis of a 1.55 Å resolution bacterial ribosome structure – Part I: Mg2+

Nucleic Acids Research, Год журнала: 2024, Номер 53(1)

Опубликована: Ноя. 1, 2024

The importance of Mg2+ ions for RNA structure and function cannot be overstated. Several attempts were made to establish a comprehensive binding site classification. However, such descriptions hampered by poorly modelled ion sites as observed in recent cryo-EM 1.55 Å Escherichia coli ribosome where incomplete assignments blurred our understanding their patterns. We revisited this model general principles applicable any sufficient resolution. These rely on the 2.9 distance separating two water molecules bound cis Mg2+. By applying these rules, we could assign all with 2-4 non-water oxygens. also uncovered unanticipated motifs up five adjacent nucleotides wrap around single ion. formation involves hierarchical dehydration process that plays significant role biogenesis folding large RNAs. Besides, established classification Mg2+…Mg2+ Mg2+…K+ pairs ribosome. Overall, enhance roles will help refining solvation shell other systems.

Язык: Английский

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Development of Multiscale Force Field for Actinide (An³⁺) Solutions

Journal of Chemical Theory and Computation, Год журнала: 2024, Номер 20(22), С. 9799 - 9813

Опубликована: Ноя. 13, 2024

A multiscale force field (FF) is developed for an aqueous solution of trivalent actinide cations An

Язык: Английский

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