The Computational Study of Neurological Binding Affinity of Cocaine

Since the onset of the global pandemic in 2020, there has been a noticeable increase in drug usage (Chacon et al.). One of the substances commonly used is cocaine, a potent stimulant of the central nervous system. Given its purity and stimulating properties, cocaine has been examined as a ligand to determine its specific binding sites in the brain. This investigation aims to provide a clearer understanding of the pharmacodynamics of cocaine. Using molecular docking with Autodock 1.5.7, we assessed the binding of the ligand to brain receptors. The study's objective was to identify receptor sites with high binding affinity and analyze intermolecular interactions between the receptor and the ligand at the top 10 dominant sites, including inhibition constants and steric effects. This research enhances our comprehension of cocaine and its binding mechanisms, potentially facilitating the development of antagonists to aid in recovery efforts, thereby offering individuals a greater chance of successful rehabilitation.