ArticleMolecular diversity2025
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.
Article in Molecular diversity, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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10 citing papers in PubMed.
- Synthesis and In Vitro Anticancer Activity of New Acridone Derivatives: Computational DFT and Molecular Docking Studies.Chemistry & biodiversity · 2026Article
- Synthesis and multilevel evaluation of benzimidazole-based anticancer compounds: DNA/serum albumin interaction, and in-depth theoretical insights.Molecular and cellular biochemistry · 2026Article
- Article
- Synthesis and biological evaluation of novel β-keto ether-triazole hybrids as dual antimicrobial and anticancer agents.BMC chemistry · 2026Article
- Integrated computational evaluation of flavonoids from Artemisia campestris L. as FLT3 inhibitors: molecular docking, dynamics, ADMET, DFT, and topological (ELF, LOL) insights.Journal of molecular modeling · 2026Article
- Structure-activity relationship and molecular docking analysis of novel arylhydrazones of imidazodiazabicycloalkanones with antibacterial properties.Molecular diversity · 2026Article
- Synthesis, antioxidant and antimicrobial activities, molecular docking study of new pyrimidine derivatives.Scientific reports · 2026Article
- Synthesis, characterization, and biological activities of two new pyrazole Schiff base derivatives.Scientific reports · 2026Article
- Phytochemical Profiling, Molecular Docking, and ER Stress-Mediated Apoptosis Induced by Plantago loeflingii L. Essential Oil in Ovarian Adenocarcinoma Cells.Chemistry & biodiversity · 2026Article
- Synthesis and antimicrobial evaluation of a new hybrid bis-cyanoacrylamide-based-piperazine containing sulphamethoxazole moiety against rheumatoid arthritis-associated pathogens.Naunyn-Schmiedeberg's archives of pharmacology · 2025Article
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6 authors.
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Abstract
We report the synthesis and extensive characterization of Diazepane and Oxazepane derivatives, followed by their biological evaluation. These compounds were assessed for in vitro and in vivo antimicrobial, anti-inflammatory, and anticancer activities. Among the synthesized molecules, compound 5b demonstrated remarkable antibacterial activity against Staphylococcus aureus and Staphylococcus epidermidis with MIC values of 20 and 40 μg/mL, respectively. Additionally, 5b exhibited potent anti-inflammatory effects both in vitro and in vivo. Advanced computational studies, including DFT, MEP, RDG, and ELF analyses, were performed to understand the electronic distribution and molecular interactions. The bioactivity and physicochemical properties of these derivatives were further predicted using PASS and pkCSM platforms, emphasizing their potential as promising lead molecules in drug development.
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