Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/10384
Title: Molecular modeling studies to predict the possible binding modes of endomorphin analogs in mu opioid receptor
Authors: Liu, X
Kai, M
Jin, L
Wang, R
Keywords: Endomorphin analogs
Molecular docking
Molecular dynamics simulation
Mu Opioid receptor
Issue Date: 2009
Publisher: Pergamon Press
Source: Bioorganic & medicinal chemistry letters, 2009, v. 19, no. 18, p. 5387-5391 How to cite?
Journal: Bioorganic & medicinal chemistry letters 
Abstract: 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.
URI: http://hdl.handle.net/10397/10384
ISSN: 0960-894X
EISSN: 1464-3405
DOI: 10.1016/j.bmcl.2009.07.121
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