Modeling Membrane Protein-Ligand Binding Interactions: The Human Purinergic Platelet Receptor.

ABSTRACT: Membrane proteins, due to their roles as cell receptors and signaling mediators, make prime candidates for drug targets. The computational analysis of protein-ligand binding affinities has been widely employed as a tool in rational drug design efforts. Although efficient implicit solvent-based methods for modeling globular protein-ligand binding have been around for many years, the extension of such methods to membrane protein-ligand binding is still in its infancy. In this study, we extended the widely used Amber/MMPBSA method to model membrane protein-ligand systems, and we used it to analyze protein-ligand binding for the human purinergic platelet receptor (P2Y₁₂R), a prominent drug target in the inhibition of platelet aggregation for the prevention of myocardial infarction a

SUBMITTER: Greene D 

PROVIDER: S-EPMC5460638 | biostudies-literature | 2016 Dec

REPOSITORIES: biostudies-literature