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

Autor: Negri A; Department of Structural and Chemical Biology, Icahn School of Medicine at Mount Sinai , New York, New York 10029, United States., Rives ML, Caspers MJ, Prisinzano TE, Javitch JA, Filizola M
Jazyk: angličtina
Zdroj: Journal of chemical information and modeling [J Chem Inf Model] 2013 Mar 25; Vol. 53 (3), pp. 521-6. Date of Electronic Publication: 2013 Mar 13.
DOI: 10.1021/ci400019t
Abstrakt: 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.
Databáze: MEDLINE