Ligand interactions with human cannabinoid receptors were examined to generate an increased understanding of how they dock with complex g-coupled protein receptors. Molecular mechanics were used to investigate potential binding sites and model the docking of ligands. Ab initio calculations were used to examine the geometry and strength of the interactions between the ligand and each receptor. Local interactions (hydrogen bonding, van der Waals interactions, etc.) between ligands and various docking confirmations were studied, and the Δ9-tetrahydrocannabinol molecule was modified to enhance its specificity in docking to create a more targeted pharmacological effect. This method can be applied to other ligand receptor derivatives to raise their painkilling efficacy and reduce their addictive effects.

Molecular mechanics investigation of the potential binding sites of cannabinoid derivatives on the human CB1 and CB2 receptors

255th National Meeting (2018)

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