Inhibitors against the receptor: The protein ligand interactions were computed using a proteinligand interactions profiler (PLIP) webserver, which was used to predict the protein-ligand interactions. Based on this analysis, Ligand I forms four hydrophobic interactions with Ile420 This study uses molecular docking and molecular dynamics (MD) simulations to find possible inhibitors and explore the binding mechanism of the kainate-type ionotropic glutamate receptor, GluK1. According to the study, the GluK1 receptor experiences substantial conformational changes during glutamate binding and unbinding, particularly in its cavity, which contracts when glutamate is present and expands when it does not. Several ligands that can block the receptor by creating hydrogen-bonding and hydrophobic interactions with important amino acids including Tyr470, Arg667, and Ile420 were found using docking simulations. By lowering dopamine release in the Nucleus Accumbens, these findings give novel inhibitors that could modify glutamate activity and offer therapeutic paths for disorders like opioid addiction.