Cannabinoid (CB) receptors belong to G protein-coupled receptor (GPCR) family and are promising therapeutic target for various health disorders. Here we have performed docking and molecular dynamics simulations on active, inactive and intermediate states of CB1 and CB2 receptors. With MD simulations we investigate at the atomic level, the ligand binding and ligand based dynamic behavior of the various states of CB receptors. We determine the molecular properties of ligands by calculating their solvent accessible surface area and intramolecular hydrogen bonds. Our findings will provide insight on dynamic behavior of CB receptors on ligand binding and efficacy profiles of the ligands, thereby facilitating the design of potent cannabinoid drugs.

Molecular dynamics simulations of active, inactive and intermediate states of cannabinoid receptors

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.