Molecular modeling studies to predict the possible binding modes of endomorphin analogs in μ opioid receptor

The molecular docking of a series of endomorphin analog with the It opioid receptor was performed. The successive molecular dynamics of several proposed ligand-receptor complexes inserted into the phospholipid bilayer were carried out to optimize the complex and explore the conformational changes. Meaningful differences of their binding modes were detected and the involvement of some essential residues in ligand binding was also identified. Our proposed ligand-receptor model is in good agreement with previous site-directed mutagenesis experiments. (C) 2009 Elsevier Ltd. All rights reserved.