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

Ana Negri, Marie Laure Rives, Michael J. Caspers, Thomas E. Prisinzano, Jonathan A. Javitch, Marta Filizola

Research output: Contribution to journalArticlepeer-review

54 Scopus citations

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.

Original languageEnglish
Pages (from-to)521-526
Number of pages6
JournalJournal of Chemical Information and Modeling
Volume53
Issue number3
DOIs
StatePublished - Mar 25 2013

ASJC Scopus subject areas

  • General Chemistry
  • General Chemical Engineering
  • Computer Science Applications
  • Library and Information Sciences

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