Evaluating the interactions of L-DOPA and droxidopa toward D₃ dopamine receptor through computational study: A...

The D₃ dopamine receptor (D₃R), a member of the G protein-coupled receptor family, plays a critical role in neurophysiological processes and has emerged as a potential target for treating neurological disorders such as Parkinson's disease. In this study, we employed computational approaches to investigate the molecular interactions of D₃R with dopamine and two key dopamine precursors: L-DOPA and droxidopa. Molecular docking was conducted to evaluate binding affinities and identify key receptor-ligand interactions, followed by molecular dynamics simulations to assess the stability and dynamic behavior of the complexes in a biological environment. MM-PBSA binding free energy calculations were used to further quantify the strength of ligand binding to D₃R.