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    Toward a Universal μ-Agonist Template for Template-Based Alignment Modeling of Opioid Ligands

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    Author
    Wu, Zhijun
    Hruby, Victor J
    Affiliation
    Univ Arizona, Dept Chem & Biochem
    Issue Date
    2019-10-22
    
    Metadata
    Show full item record
    Publisher
    AMER CHEMICAL SOC
    Citation
    ACS Omega 2019, 4, 17457−17476
    Journal
    ACS OMEGA
    Rights
    Copyright © 2019 American Chemical Society. This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes.
    Collection Information
    This item from the UA Faculty Publications collection is made available by the University of Arizona with support from the University of Arizona Libraries. If you have questions, please contact us at repository@u.library.arizona.edu.
    Abstract
    Opioid ligands are a large group of G-protein-coupled receptor ligands possessing high structural diversity, along with complicated structure–activity relationships (SARs). To better understand their structural correlations as well as the related SARs, we developed the innovative template-based alignment modeling in our recent studies on a variety of opioid ligands. As previously reported, this approach showed promise but also with limitations, which was mainly attributed to the small size of morphine as a template. With this study, we set out to construct an artificial μ-agonist template to overcome this limitation. The newly constructed template contained a largely extended scaffold, along with a few special μ-features relevant to the μ-selectivity of opioid ligands. As demonstrated in this paper, the new template showed significantly improved efficacy in facilitating the alignment modeling of a wide variety of opioid ligands. This report comprises of two main parts. Part 1 discusses the general construction process and the structural features as well as a few typical examples of the template applications and Part 2 focuses on the template refinement and validation.
    Note
    Open access journal
    ISSN
    2470-1343
    PubMed ID
    31656918
    DOI
    10.1021/acsomega.9b02244
    Version
    Final published version
    ae974a485f413a2113503eed53cd6c53
    10.1021/acsomega.9b02244
    Scopus Count
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    UA Faculty Publications

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