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RSS FeedsMolecules, Vol. 24, Pages 2590: Discovery of Immunoproteasome Inhibitors Using Large-Scale Covalent Virtual Screening (Molecules)

 
 

16 july 2019 23:03:37

 
Molecules, Vol. 24, Pages 2590: Discovery of Immunoproteasome Inhibitors Using Large-Scale Covalent Virtual Screening (Molecules)
 


Large-scale virtual screening of boronic acid derivatives was performed to identify nonpeptidic covalent inhibitors of the β5i 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.


 
158 viewsCategory: Biochemistry, Chemistry, Molecular Biology
 
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