An in-depth study of the synthesis, electronic framework, and pharmacological profiling of 1-(anthracen-9-yl)-N-(4-nitrophenyl) methanimine: In vitro and in silico investigations on molecular docking, dynamics simulation, BSA/DNA binding and toxicity studies

Chemical Physics Impact, Год журнала: 2024, Номер 8, С. 100462 - 100462

Опубликована: Янв. 5, 2024

The synthesis, electrical structure, and biological characteristics of Schiff bases produced from nitro aniline 9-anthraldehyde have been thoroughly investigated in this work. Advanced spectroscopic methods, such as FT-IR, NMR, UV-VIS spectroscopies, were used to carefully characterise the compounds. synthesis was conclusively verified by FT-IR spectrum analysis, shown distinctive absorption bands that matched imine group's stretching vibrations. compounds' significant bathochromic shift, which is suggestive their electronic transitions, discovered UV–VIS analysis. reduced band gap has observed highlights molecules' reactivity. Through a variety wave function studies, distribution charge further clarified, offering insights into behaviour molecules. use insilico toxicity molecular docking, dynamics simulations, BSA DNA binding assays, antimicrobial potential synthesised compounds evaluated. This study unique since it first in-depth report on thorough theoretical analysis these chemicals.

Язык: Английский

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Exploring the structure and dynamics of a fluorescent schiff base (1E,1′E)-1,1′-(1,4-phenylene) bis(N-(4-chlorophenyl) methamine: Synthesis, spectroscopic analysis, thermal, electronic and crystallographic study with biological applications

Journal of Molecular Structure, Год журнала: 2024, Номер 1312, С. 138546 - 138546

Опубликована: Май 4, 2024

Язык: Английский

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Synthesis, spectroscopic, computational, topology, and molecular docking studies on N,N'-(4-methyl-1,3-phenylene)bis(1-(2,4-dichlorophenyl)methanimine)

Molecular Physics, Год журнала: 2024, Номер unknown

Опубликована: Окт. 29, 2024

The study extensively examined N,N'-(4-methyl-1,3-phenylene)bis(1-(2,4-dichlorophenyl)methanimine) (6D). Advanced spectroscopic techniques, including IR, Raman, NMR, and UV-VIS spectroscopies, were employed to analyse the molecule. Schiff base was ultimately confirmed using NMR spectrum analysis. revealed a notable bathochromic change in compound, indicating their electronic transitions. By HOMO–LUMO bond gap titled compound reactivity sites identified. 6D band is 3.70 eV. Various wave function investigations like MESP, HOMO–LUMO, RDG, ELF, LOL, ALIE conducted elucidate distribution of charge, providing valuable insights into behaviour molecules. biological probability synthesised assessed docking study. Using MEP investigations, we confirm nucleophilic electrophilic attacking sites. In study, protein Bovine cytochrome bc1 complex stigma Tellin bound (PDB ID–1PP9) downloaded. identified most stable minimum binding energy –6.26 kcal/mol.

Язык: Английский

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Three Novel Schiff Bases Based on Ninhydrin: Synthesis, Characterization, DFT, Anticancer, Antibacterial and Molecular Docking Studies

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 141497 - 141497

Опубликована: Янв. 1, 2025

Язык: Английский

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Synthesis, docking simulation, DFT study, and anticancer evaluation of spiro[benzo[c]pyrano[3,2-a]phenazines] using [Fe3O4@SiO2-Pr-DABCO-Pr-CH3][OH]2 as a novel magnetically separable catalyst

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 142475 - 142475

Опубликована: Май 1, 2025

Язык: Английский

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Structural and energetic evaluation of boron carbide (B₁₆C₁₆) nanocage as a sensing material for A-series nerve agents: a DFT study

Structural Chemistry, Год журнала: 2025, Номер unknown

Опубликована: Май 30, 2025

Язык: Английский

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A new novel series of vanillin-based hexaimine-Schiff bases: Synthesis, characterization and investigation of chromic and fluorescence properties

Journal of Molecular Structure, Год журнала: 2024, Номер 1310, С. 138371 - 138371

Опубликована: Апрель 16, 2024

Язык: Английский

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Cooperative surface multifunctional sites of Pd/Bi2MoO6 nanosheets for precise synthesis of Schiff bases via one-pot photocatalytic coupling of benzyl alcohol and nitrobenzene

Molecular Catalysis, Год журнала: 2024, Номер 564, С. 114329 - 114329

Опубликована: Июнь 20, 2024

Язык: Английский

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Solid Acid-Catalyzed Green Synthesis of Bis-Schiff Bases: Spectroscopic, DFT, Molecular Docking, and ADMET Studies

Journal of Molecular Structure, Год журнала: 2024, Номер 1322, С. 140603 - 140603

Опубликована: Ноя. 5, 2024

Язык: Английский

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Assessing [DMAP-DABCO]AcO as an effective dual basic ionic liquid for the synthesis of Chromeno[2,3-d]pyrimidine derivatives and Exploring their Anti-Cancer activity through computational analysis

Journal of Molecular Liquids, Год журнала: 2024, Номер 416, С. 126484 - 126484

Опубликована: Ноя. 12, 2024

Язык: Английский

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