Design, Synthesis, X‐Ray Crystallographic Characterization, Anticholinesterase and Antioxidant Evaluation, and Molecular Modeling of Novel Dispiroindene‐Pyrrolidine Derivatives as Multifunctional Anti‐Alzheimer Agents
Aug 2026· Drug development research (Print)· Vol 87· 0 citations· 41 references
Medicine
TL;DR
In silico ADME profiling demonstrated promising pharmacokinetic behavior, characterized by robust gastrointestinal absorption and excellent predicted blood–brain barrier penetration, supporting the potential of these derivatives as promising multifunctional candidates for the development of anti‐Alzheimer agents.
We here in report the molecular structures of 5‐(5‐substituted‐1
H
‐indol‐3‐yl)‐3‐(4‐substituted‐phenyl)thiazolo[2,3‐c][1,2,4]triazoles
5(a‐l)
and their biological activities. Newly synthesized compounds were characterized through FTIR,
1
H &
1
3
C‐NMR and mass spectroscopy. DFT analysis at the B3LYP/6‐311...
Computational studies supported the structural and pharmacokinetic characteristics of the synthesized compounds, with selected derivatives exhibiting favorable interactions with the c‐KIT kinase active site and generally acceptable drug‐like properties.
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Among the synthesized derivatives, compounds showing superior antibacterial activity also exhibited better molecular docking binding scores toward the EGFR protein (PDB ID: 5GH8), indicating a positive correlation between the experimental biological activity and computational docking studies.
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The synthesized sulfonamide derivatives are identified as promising scaffolds for the further development of multifunctional cholinesterase and carbonic anhydrase inhibitors and potential limitations associated with higher polarity, limited predicted blood–brain barrier penetration, and predicted toxicity risks are ide...
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