Computational and Experimental Drug Repurposing of FDA-Approved Compounds Targeting the Cannabinoid Receptor CB1

Area of Science:

• Pharmacology
• Computational Chemistry
• Drug Discovery

Background:

• Cannabinoid receptor 1 (CB1R) is a key target for various physiological and pathological processes.
• Developing specific CB1R ligands is challenging, necessitating alternative strategies like drug repurposing (DR).

Purpose of the Study:

• To identify existing Food and Drug Administration (FDA)-approved compounds that can modulate CB1R activity.
• To leverage drug repurposing to accelerate the discovery of CB1R-targeting therapeutics.

Main Methods:

• Employed large-scale virtual screening using molecular docking simulations against CB1R structures.
• Utilized in silico analysis with two filters to prioritize compounds based on binding affinity.
• Conducted in vitro cellular and biochemical assays to validate interactions and functional impact.

Main Results:

• Identified FDA-approved compounds demonstrating promising interactions with CB1R.
• Validated the potential of these compounds as CB1R modulators through experimental assays.

Conclusions:

• An integrated computational and experimental drug repurposing strategy is effective for discovering CB1R modulators.
• This approach accelerates therapeutic identification, reduces costs, and shortens timelines for CB1R-associated diseases.
• Findings offer new avenues for developing treatments for disorders involving CB1R signaling.