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November 30, 2025F1000ResearchOpen Access

Quinazoline-2,4(1H,3H)-dione derivatives as new class of CB1 Agonists: A pharmacophore-based virtual screening workflow and Lead discovery

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Authors

AAAbdellah El AissouqMSMourad StitouMEMohamed Enneiymy

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Overview

Virtual screening identified new cannabinoid CB1 agonists with high binding affinities and stability, implying potential drug development opportunities.

Key Points

  • Identified three novel agonists with binding affinities less than -9.00 Kcal/mol, indicating their potential as effective CB1 agonists.
  • Molecular docking revealed strong hydrogen-bond interactions with critical residues in the CB1 binding pocket, crucial for activity.
  • Molecular dynamics simulations demonstrated the structural stability and low conformational flexibility of all complexes over 100 ns.
  • The results suggest that these quinazoline derivatives may enable innovative therapeutic approaches targeting the cannabinoid system.

Cite This Study

Aissouq et al. (2025) studied this question.

synapsesocial.com/papers/692b9d8d1d383f2b2a379a49https://doi.org/10.12688/f1000research.171433.1
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Also Consider

Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context:

  1. 1Quinazoline-2,4(1H,3H)-dione derivatives as new class of CB1 Agonists: A pharmacophore-based virtual screening workflow and Lead discovery2025
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  5. 5In Silico Molecular Docking and Pharmacokinetic Evaluation of Cannabinoid Derivatives as Multi-Target Inhibitors for EGFR, VEGFR-1, and VEGFR-2 Proteins2026