Binding mode characterization of 6α- and 6β-N-heterocyclic substituted naltrexamine derivatives via docking in opioid receptor crystal structures and site-directed mutagenesis studies: Application of the 'message-address' concept in development of mu opioid receptor selective antagonists

Bioorganic and Medicinal Chemistry

Volumn 21, Issue 21, 2013, Pages 6405-6413

  Zaidi, Saheem A ^a   Arnatt, Christopher K ^a   He, Hengjun ^a   Selley, Dana E ^a   Mosier, Philip D ^a   Kellogg, Glen E ^a   Zhang, Yan ^a  

^a VIRGINIA COMMONWEALTH UNIVERSITY   (United States)

Author keywords

Automated docking; Crystal structures; GPCR; Mu opioid receptor; Selective antagonists; Site directed mutagenesis

Indexed keywords

ALANINE; HETEROCYCLIC COMPOUND; LIGAND; MU OPIATE RECEPTOR; MU OPIATE RECEPTOR ANTAGONIST; MUTANT PROTEIN; NALTREXAMINE DERIVATIVE; NALTREXONE; TRYPTOPHAN; TYROSINE;

ANIMAL CELL; ARTICLE; CONTROLLED STUDY; CRYSTAL STRUCTURE; DRUG DESIGN; DRUG RECEPTOR BINDING; DRUG STRUCTURE; DRUG SYNTHESIS; LIGAND BINDING; MOLECULAR DOCKING; MOLECULAR MODEL; NONHUMAN; PROTEIN DOMAIN; PROTEIN STRUCTURE; RECEPTOR AFFINITY; SITE DIRECTED MUTAGENESIS;

AUTOMATED DOCKING; CRYSTAL STRUCTURES; GPCR; MU OPIOID RECEPTOR; SELECTIVE ANTAGONISTS; SITE-DIRECTED MUTAGENESIS;

AMINO ACID SEQUENCE; ANIMALS; BINDING SITES; CATTLE; HUMANS; MOLECULAR DOCKING SIMULATION; MOLECULAR SEQUENCE DATA; MUTAGENESIS, SITE-DIRECTED; NALTREXONE; PROTEIN BINDING; PROTEIN STRUCTURE, TERTIARY; RECEPTORS, OPIOID, DELTA; RECEPTORS, OPIOID, KAPPA; RECEPTORS, OPIOID, MU; RECOMBINANT PROTEINS; SEQUENCE ALIGNMENT;

EID: 84885186318     PISSN: 09680896     EISSN: 14643391     Source Type: Journal    
DOI: 10.1016/j.bmc.2013.08.042     Document Type: Article

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