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August 22, 2026Polycyclic aromatic compounds

Design, Green Synthesis, DFT Analysis, and Docking Study of Aryl Pyrano- Bis-C oumarin Derivatives as Acetyl Cholinesterase Inhibitors

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Authors

AAAdile AyatiMMMahnaz MohammadiMZMorteza Zare

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Overview

In vitro and in silico study demonstrates acetylcholinesterase inhibition by novel green-synthesized pyrano-bis-coumarins, suggesting therapeutic potential for Alzheimer disease.

Key Points

  • To synthesize novel aryl pyrano-bis-coumarin derivatives via an eco-friendly catalytic method and evaluate their inhibitory potency against acetylcholinesterase and butyrylcholinesterase enzymes.
  • Synthesized aryl bis-coumarin derivatives (5a–j) under solvent-free microwave irradiation using a novel saccharin-based ionic liquid catalyst.
  • Characterized all compounds using NMR, IR, and elemental analyses, followed by in vitro enzyme inhibition assays evaluated against donepezil.
  • Performed density functional theory (DFT) calculations and molecular docking simulations to assess binding energies and active-site interactions with acetylcholinesterase.
  • All synthesized pyrano-bis-coumarin analogs demonstrated dual inhibitory activity against acetylcholinesterase (AChE) and butyrylcholinesterase (BChE).
  • Nitro-substituted derivative 5b showed the strongest inhibitory activity against AChE with an IC50 of 2.55 µM.
  • Molecular docking identified a binding energy of −11.84 kcal/mol for compound 5b in the AChE active site, supported by prominent cation–π interactions.

Cite This Study

Ayati et al. (2026) studied this question.

synapsesocial.com/papers/6a895ec3ca7ade938187ce51https://doi.org/10.1080/10406638.2026.2705436
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