Cannabinoid receptors in motion: a Molecular Dynamics exploration of CB1 and CB2 interactions with cannabinoid compounds

Vol 2, 2023 - 165185
Pôster / Poster
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Abstract

Interactions between psychoinactive cannabinoids and CB1/CB2 receptors via Molecular Dynamics simulations, revealing energy disparities and comparing with psychoactive counterparts Δ9-THC and Δ8-THC are studied. Psychoinactive cannabinoids Ic2 and Ic19 are more stable than Δ9-THC and Δ8-THC in CB1, while Ic18 is notably more stable in CB2. Enhanced stability of these psychoinactive compounds suggests therapeutic potential and insights into chemical structures, possibly guiding novel therapeutic compounds.

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Institutions
  • 1 Universidade de São Paulo / Instituto de Química de São Carlos
  • 2 Skaggs School of Pharmacy and Pharmaceutical Sciences / University of California San Diego
Track
  • Molecular Dynamics
Keywords
cannabinoids; Drug Discovery; molecular dynamics