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J Chem Inf Model. 2013 Mar 25;53(3):521-6. doi: 10.1021/ci400019t. Epub 2013 Mar 13.

Discovery of a novel selective kappa-opioid receptor agonist using crystal structure-based virtual screening.

Author information

1
Department of Structural and Chemical Biology, Icahn School of Medicine at Mount Sinai , New York, New York 10029, United States.

Abstract

Kappa-opioid (KOP) receptor agonists exhibit analgesic effects without activating reward pathways. In the search for nonaddictive opioid therapeutics and novel chemical tools to study physiological functions regulated by the KOP receptor, we screened in silico its recently released inactive crystal structure. A selective novel KOP receptor agonist emerged as a notable result and is proposed as a new chemotype for the study of the KOP receptor in the etiology of drug addiction, depression, and/or pain.

PMID:
23461591
PMCID:
PMC3702663
DOI:
10.1021/ci400019t
[Indexed for MEDLINE]
Free PMC Article

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