A selective κ-opioid receptor (KOR) agonist might act as a powerful analgesic without the side effects of μ-opioid receptor-selective drugs such as morphine. The eight classes of known KOR agonists have different chemical structures, making it difficult to construct a pharmacophore model that takes them all into account. Here, we summarize previous efforts to identify the pharmacophore for κ-opioid agonists and propose a new three-dimensional pharmacophore model that encompasses the κ-activities of all classes. This utilizes conformational sampling of agonists by high-temperature molecular dynamics and pharmacophore extraction through a series of molecular superpositions. © 2010 Springer-Verlag Berlin Heidelberg.
CITATION STYLE
Yamaotsu, N., & Hirono, S. (2011). 3D-pharmacophore identification for κ-opioid agonists using ligand-based drug-design techniques. Topics in Current Chemistry, 299, 277–307. https://doi.org/10.1007/128_2010_84
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