Psychoactive drugs have been used by humans for over 10,000 years. These drugs has the ability to change the function of the brain and alter a human’s mood, perception, consciousness, and their behavior. The objective of this research was to understand the binding of psychoactive compounds to the Dopamine receptor and the Cannabinoid receptor type 1 (CB1) in order to use these protein receptors as tools to identify the different compounds. Ten Phenethylamine drugs and ten Synthetic Cannabinoid drugs were downloaded for the PubChem website and the Dopamine and CB1 receptors were downloaded from the RCSB Protein Data Bank. Using AutoDock Vina, which is an open-source program for doing molecular docking and virtual screening, each drug was ran for both proteins to predict the predict the preferred orientation of the protein and ligand binding site. Having the knowledge of these orientations helps predict the affinity and binding sites of the ligand and protein. The affinity is the strength of the noncovalent chemical binding of a protein and a ligand. Based on the ten Synthetic Cannabinoid drugs an average affinity was calculated at -7.23 for the Dopamine protein and -7.29 for the CB1 protein, and for the Phenethylamine drugs there was an average affinity of -5.39 for the Dopamine protein and -5.62 for the CB1 protein. As for as the binding sites the Synthetic Cannabinoid drugs gave 2 binding sites for Dopamine and 4 binding sites for CB1, and the Phenethylamine drugs gave 10 binding sites for Dopamine and 2 binding sites for CB1.

Molecular drug docking on dopamine and cannabinoid receptors

255th National Meeting (2018)

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