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  • Discovery of immunoproteasome inhibitors using large-scale covalent virtual screening [Elektronski vir]
    Scarpino, Andrea ...
    Large-scale virtual screening of boronic acid derivatives was performed to identify nonpeptidic covalent inhibitors of the %5i subunit of the immunoproteasome. A hierarchical virtual screening ... cascade including noncovalent and covalent docking steps was applied to a virtual library of over 104,000 compounds. Then, 32 virtual hits were selected, out of which five were experimentally confirmed. Biophysical and biochemical tests showed micromolar binding affinity and time-dependent inhibitory potency for two compounds. These results validate the computational protocol that allows the screening of large compound collections. One of the lead-like boronic acid derivatives identified as a covalent immunoproteasome inhibitor is a suitable starting point for chemical optimization.
    Source: Molecules [Elektronski vir]. - ISSN 1420-3049 (Vol. 24, no. 14, 2019, str. 1-12)
    Type of material - e-article
    Publish date - 2019
    Language - english
    COBISS.SI-ID - 4765297

    Link(s):

    https://www.mdpi.com/1420-3049/24/14/2590

    Prost dostop


    Repository of the University of Ljubljana – RUL
    DOI

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