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关键词： Alzheimer’s disease   Acetylcholinesterase   Butyrylcholinesterase   1,2,4-oxadiazole   MD simulation   DFT  

摘要：

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  Synthesis and structural characterization of ten new 3,5-disubstituted-1,2,4-oxadiazole derivatives were performed.
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  Acetylcholinesterase and butyrylcholinesterase inhibitor activities were tested in vitro.
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  Molecular docking, molecular dynamics, DFT calculations, and ADMET analyses were performed.

关键词： DFT analysis   Fused spirocyclic structure   X-ray diffraction analysis   3-spiro2-oxindole derivative  

摘要：

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  A novel spirofused 2-oxindole derivative was synthesized and characterized.
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  Single-crystal XRD confirmed a rigid framework with 3D hydrogen bonding.
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  DFT studies revealed that the planar conformation is energetically favored.
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  Spiro-cyclization enhances molecular stability and widens the HOMO-LUMO gap.
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  The study provides a rational design for tunable and stable spirooxindole scaffolds.

关键词： 3-substituted isoindolin-1-one   HMQC   HMBC   VT-NMR   Pseudo-resonance structures  

摘要：

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  The 3-substituted isoindolin-1-ones display two distinct sets of physical data—such as two separate NMR signals in solution—unlike traditional frameworks of this class.
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  VT NMR and quantum calculations exhibited their unique dimer structures in solution.
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  Concentration-dependent NMR spectra were recorded.

关键词： N-mannich bases   Anti-cancer   Antimicrobial activity   Enzyme inhibitor   In-silico  

摘要：

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  Six novel 1,2,4-triazole-based N-Mannich bases were synthesized and structurally confirmed.
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  Compounds D1–D6 showed cytotoxic activity against HT-29 and MCF-7 cancer cell lines.
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  Enzyme inhibition studies revealed effective G6PDH, LDH and AChE inhibitory activities.
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  Selected compounds exhibited antimicrobial activity against Gram-positive and Gram-negative strains.
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  DFT, molecular docking, ADME/T and MM/PBSA analyses supported experimental bioactivity results.

关键词： Ferrocenyl keto-enamines   Keto-enamine tautomerism   Crystal structure   Hirshfeld surface analysis   Intermolecular interactions  

摘要：

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  Four ferrocenyl N-N-O keto-enamine compounds (L1-L4) were synthesised.
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  X-ray structures confirm stabilisation of the keto-enamine form.
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  Hirshfeld surfaces show dominant HH and CH intermolecular contacts.
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  Energy frameworks reveal dispersion-driven crystal packing.
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  Structural features suggest potential for supramolecular materials.

关键词： Lung cancer   A-549   MTT assay   Docking   Molecular dynamics   ADME  

摘要：

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  Synthesized pyrazole-piperazine derivatives (7a–7o) under facile conditions.
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  Structures confirmed by ¹H & ¹³C NMR, LC-MS, HPLC, IR and Mass analysis.
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  The cytotoxicity of the compounds was assessed in NSCLC A549 cells.
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  Molecular docking revealed strong binding with A549 (PDB ID: 1M17) target.
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  Compound 7m exhibited strong affinity, ADME profile and drug-likeness properties.

关键词： Tomatidine   Triazole hybrids   Derivatives   Click reaction   Anti-CHIKV activity  

摘要：

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  Novel Tomatidine–Triazole hybrids (2, 5a–5j) were designed and synthesized.
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  Seven derivatives (2, 5b, 5d, 5f, 5g, 5i, and 5j) showed enhanced anti-CHIKV activity.
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  Lead compound 5f inhibited CHIKV with an IC₅₀ = 0.66 µM and SI = 81.3.
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  Compounds 5g and 5j caused >2-log₁₀ reductions in viral titers post-infection.
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  Several derivatives exhibited high selectivity (SI > 70) in Vero cells.
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  Docking suggests favorable binding to CHIKV nsP2 and nsP3 proteins.

关键词： 1,3,4-Thiadiazole derivatives   Sulfamethoxazole   Anti-inflammatory agents   Cyclooxygenase (COX) inhibition   COX-2 selectivity   Molecular docking studies   Protein denaturation assay  

摘要：

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  Novel sulfamethoxazole-based 1,3,4-thiadiazole hybrids were synthesized.
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  The synthesized compounds showed significant in vitro anti-inflammatory activity.
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  Compounds 9 and 13 exhibited superior membrane stabilization effects.
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  Selected derivatives demonstrated dual COX-1/COX-2 inhibitory activity.
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  Molecular docking confirmed favorable binding within the COX-2 active site.

关键词： S-alkylation-1,2,4-triazole   Pyrazole   Antimicrobial effect   Minimum inhibition/minimum lethal concentration (MIC)/(MLC)   Molecular docking   Molecular dynamics simulation  

摘要：

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  Novel S-alkylated 1,2,4-triazole hybrids were successfully synthesized and structurally characterized using spectral and elemental analyses.
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  Compounds 3b and 5b demonstrated potent antibacterial activity against B. cereus, exceeding or matching streptomycin activity.
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  Compound 13a exhibited remarkable antifungal activity against C. albicans and A. niger, comparable to standard antifungal drugs.
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  Molecular docking and molecular dynamics simulations confirmed strong and stable binding interactions of 5b and 13a with PBP1A, DNA gyrase B, and CYP51 targets.
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  ADMET and drug-likeness analyses identified compounds 5b and 13a as promising lead candidates for the development of broad-spectrum antimicrobial agents.