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

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Yamaotsu N, Fujii H, Nagase H, Hirono S

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

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

PubMed ID

20478711 [ View in PubMed

]

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.

DrugBank Data that Cites this Article

Binding Properties

Drug	Target	Property	Measurement	pH	Temperature (°C)
Morphine	Kappa-type opioid receptor	Ki (nM)	33.7	N/A	N/A	Details