MSI_project_D2R_ETQ_2025

Background

In this work, we focus on the dopamine D2 receptor (D2R) and its interactions with the antagonist eticlopride (ETQ) by studying its PDB structure (PDB ID: 3PBL Chien et al., 2010) and exploring two newly designed derivatives. Based on the insights obtained from the original 3PBL D2R complex, we introduced specific chemical modifications to ETQ to improve its binding properties. Using molecular dynamics simulations, our goal is to evaluate how these alterations affect the ligand receptor interactions and to advance drug discovery efforts by providing a framework for the rational design of optimized compounds targeting D2R.