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Bioorg Med Chem. 2010 Jun 15;18(12):4446-52. doi: 10.1016/j.bmc.2010.04.069. Epub 2010 Apr 28.

Identification of the three-dimensional pharmacophore of kappa-opioid receptor agonists.

Author information

1
School of Pharmacy, Kitasato University, Minato-ku, Tokyo 108-8641, Japan. yamaotsun@pharm.kitasato-u.ac.jp

Abstract

A selective kappa-opioid receptor agonist might act as a powerful analgesic without the side effects of mu-opioid receptor-selective drugs such as morphine. The eight classes of known kappa-opioid receptor agonists have different chemical structures, making it difficult to construct a pharmacophore model that takes them all into account. Here we propose a new three-dimensional pharmacophore model that encompasses the kappa-activities of all classes, which utilizes conformational sampling of agonists by high-temperature molecular dynamics and pharmacophore extraction through a series of molecular superpositions.

PMID:
20478711
DOI:
10.1016/j.bmc.2010.04.069
[Indexed for MEDLINE]

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