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2011 | OriginalPaper | Buchkapitel

3D-Pharmacophore Identification for κ-Opioid Agonists Using Ligand-Based Drug-Design Techniques

verfasst von : Noriyuki Yamaotsu, Shuichi Hirono

Erschienen in: Chemistry of Opioids

Verlag: Springer Berlin Heidelberg

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Abstract

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.

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Titel: 3D-Pharmacophore Identification for κ-Opioid Agonists Using Ligand-Based Drug-Design Techniques
verfasst von: Noriyuki Yamaotsu
Shuichi Hirono
Verlag: Springer Berlin Heidelberg
Buch: Chemistry of Opioids
Print ISBN: 978-3-642-18106-1

Electronic ISBN: 978-3-642-18107-8

Copyright-Jahr: 2011
DOI: https://doi.org/10.1007/128_2010_84