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Abstract
In recent years, a new set of compounds identified as semi-synthetic cannabinoids have arisen in the market as an alternative to prohibited marijuana or its major natural cannabinoids. These compounds, which are active on the same G protein-coupled receptors (GPCRs) as cannabinoids persist to gain acceptance due to the same cannabinoid-like effects they generate. A dataset of 44 semi-synthetic and natural cannabinoids and their diastereomers were docked using Schrodinger computational software, demonstrating their binding interactions within known binding pockets and domains, predicting their ADME characteristics, p450 estimated sites of metabolism, and hypothesized metabolites.
Supplementary materials
Title
Supplemental Information for In silico ADME, binding affinities, and properties of synthetic and natural cannabinoid analogs
Description
SI for manuscript that includes DFT data, docking results, 2D ligand interaction diagrams, glide docking scores, relative binding-free energies, ADMET scores, and hypothesized P450 sites of metabolism.
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