Design, synthesis, and computational analysis (molecular docking, DFT, MEP, RDG, ELF) of diazepine and oxazepine sulfonamides: biological evaluation for in vitro and in vivo anti-inflammatory, antimicrobial, and cytotoxicity predictions

Molecular Diversity, Journal Year: 2024, Volume and Issue: unknown

Published: Oct. 2, 2024

Language: Английский

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A comparative study of X-ray structural analysis, supramolecular Investigation by Hirshfeld surface analysis and DFT computations for tricyclic 1,4-benzodiazepines

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 140531 - 140531

Published: Oct. 1, 2024

Language: Английский

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Green Synthesis and Biological Aspect of Seven‐Membered Azepine Hybrids: A Recent Update”

The Chemical Record, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 13, 2025

Abstract Seven‐membered nitrogen‐containing heterocycles, particularly azepine‐based compounds, represent an intriguing class of molecules with vast arrays applications. These compounds have garnered considerable attention in synthetic and medicinal chemistry due to their non‐planar, non‐aromatic features, which offer structural flexibility diversity design new drugs improved pharmacological properties. This review summarizes the recent advances synthesis azepine derivatives, including eco‐friendly methodologies that align principles green chemistry, emphasize atom economy, sustainability, waste reduction. Besides, present article highlights diverse biological activities, viz. anticancer, antibacterial, antifungal, antiviral, anti‐inflammatory, neuroprotective effects derivatives. Additionally, discusses key aspects such as molecular docking studies, structure‐activity relationships (SAR), mode action evident through preclinical clinical trials. The information presented current would assist researchers designing developing novel leads for varied therapeutic

Language: Английский

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Synthesis of polysubstituted spiroazepines via [4 + 3] annulation reaction of ninhydrin-derived Morita−Baylis−Hillman carbonates with 1‑heterodienes

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141478 - 141478

Published: Jan. 1, 2025

Language: Английский

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Chemical diversity of pyrrolobenzazepine derivatives with a nodal nitrogen atom

Tetrahedron, Journal Year: 2025, Volume and Issue: unknown, P. 134524 - 134524

Published: Feb. 1, 2025

Language: Английский

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Asymmetric Catalytic (3 + 2) Cyclization and Sequential Reaction to Construct Dihydrofuran- and Azepine-Based Spirooxindoles

Organic Letters, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 22, 2025

The enantioselective formal (3 + 2) cyclization and sequential reaction of 2-malononitrile-substituted oxindoles with benzaldehydes ortho-aminobenzaldehydes were achieved by chiral N,N′-dioxide/metal complex Lewis acid catalysts. This protocol supplies facile efficient access to highly functionalized dihydrofuran- azepine-based spirooxindoles. Based on the control experiments deuterium labeling studies, interconversion diastereomeric intermediates under conditions reversible 1,5-H transfer step disclosed.

Language: Английский

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Enhanced Pyridine-Oxazoline Ligand-Enabled Pd(II)-Catalyzed Aminoacetoxylation of Alkenes for the Asymmetric Synthesis of Biaryl-Bridged 7-Membered N-Heterocycles and Atropisomers

Journal of the American Chemical Society, Journal Year: 2025, Volume and Issue: unknown

Published: April 1, 2025

A new class of binaphthyl unit-enhanced pyridine-oxazoline ligands was developed to promote the Pd-catalyzed enantioselective intramolecular 7-exo aminoacetoxylation unactivated biaryl alkenes. Biaryl-bridged 7-membered N-heterocycles bearing a chiral center were obtained in good yields with excellent enantioselectivities (up 99:1 er). Computational investigations on series biaryl-bridged rings provided insights into rotational barrier potentially unit by substituent effect including heteroatom, protecting group, and center. The kinetic resolution racemic axially biaryls via alkenes has also been achieved, affording previously inaccessible both axis, as well amino alcohols.

Language: Английский

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Computational Investigation of Montelukast and Its Structural Derivatives for Binding Affinity to Dopaminergic and Serotonergic Receptors: Insights from a Comprehensive Molecular Simulation

Pharmaceuticals, Journal Year: 2025, Volume and Issue: 18(4), P. 559 - 559

Published: April 10, 2025

Background/Objectives: Montelukast (MLK), a leukotriene receptor antagonist, has been associated with neuropsychiatric side effects. This study aimed to rationally modify MLK’s structure reduce these risks by optimizing its interactions dopamine D2 (DRD2) and serotonin 5-HT1A receptors using computational molecular simulation techniques. Methods: A library of MLK derivatives was designed screened structural similarity analysis, docking, dynamics (MD) simulations, MM/PBSA binding free energy calculations, ADME-Tox predictions. Structural based on Tanimoto coefficient fingerprinting, compared known drugs. Docking performed assess initial binding, followed 100 ns MD simulations evaluate stability. calculations quantified affinities, while profiling predicted pharmacokinetic toxicity risks. Results: Several showed enhanced DRD2 binding. MLK_MOD-42 MLK_MOD-43 emerged as the most promising candidates, exhibiting energies −31.92 ± 2.54 kcal/mol −27.37 2.22 for −30.22 2.29 −28.19 2.14 5-HT1A, respectively. analysis confirmed that share key pharmacophoric features atypical antipsychotics anxiolytics. However, off-target were not assessed, which may influence their overall safety profile. improved oral bioavailability lower neurotoxicity Conclusions: exhibit optimized pharmacokinetics, suggesting potential applications. efficacy remain be validated through in vitro vivo studies. Until such validation is performed, should considered candidates rather than safer alternatives.

Language: Английский

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Late-stage functionalization of anticancer agent Daniquidone and the in vitro anticancer activities of the derivatives

European Journal of Medicinal Chemistry Reports, Journal Year: 2025, Volume and Issue: unknown, P. 100269 - 100269

Published: April 1, 2025

Language: Английский

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EnT mediated alkoxy radical generation: the construction of 1,6-amino alcohols using bifunctional oxime esters

Chemical Communications, Journal Year: 2024, Volume and Issue: 60(93), P. 13766 - 13769

Published: Jan. 1, 2024

A photoinduced EnT-mediated generation of alkoxy radicals has been achieved with designed oxime ester reagents under metal-free conditions, providing a mild synthesis 1,6-amino alcohols from alkenes.

Language: Английский

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