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Discovery of a Novel Selective Kappa-Opioid Receptor Agonist Using Crystal Structure-Based Virtual Screening
Negri, Ana Rives, Marie-Laure Caspers, Michael J. Prisinzano, Thomas E. Javitch, Jonathan A. Filizola, Marta
Negri, Ana
Rives, Marie-Laure
Caspers, Michael J.
Prisinzano, Thomas E.
Javitch, Jonathan A.
Filizola, Marta
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Abstract
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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2013-03-25
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American Chemical Society
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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