Discovery of a Novel Selective Kappa-Opioid Receptor Agonist Using Crystal Structure-Based Virtual Screening
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Issue Date
2013-03-25Author
Negri, Ana
Rives, Marie-Laure
Caspers, Michael J.
Prisinzano, Thomas E.
Javitch, Jonathan A.
Filizola, Marta
Publisher
American Chemical Society
Type
Article
Article Version
Scholarly/refereed, author accepted manuscript
Rights
This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Chemical Information and Modeling, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://doi.org/10.1021/ci400019t.
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Show full item recordAbstract
Kappa-opioid (KOP) receptor agonists exhibit analgesic effects without activating reward pathways. In the search for non-addictive 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.
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Citation
Negri, A., Rives, M.-L., Caspers, M. J., Prisinzano, T. E., Javitch, J. A., & Filizola, M. (2013). Discovery of a Novel Selective Kappa-Opioid Receptor Agonist Using Crystal Structure-Based Virtual Screening. Journal of Chemical Information and Modeling, 53(3), 521–526. http://doi.org/10.1021/ci400019t
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