Molecules, Volume 25, Issue 23 (December-1 2020) – 293 articles
Cover Story (view full-size image): The main protease (Mpro) of the novel coronavirus, SARS-CoV-2, is a promising drug target as it is critical to the virus’s life cycle. Diamond Light Source recently solved crystal structures of various fragments bound to the active site of the protease. To design novel non-covalent inhibitors of Mpro, we chose a subset of non-covalently bound fragments and sought to find small molecules with similar pharmacophore features. To find such molecules, we explored the vast chemical space of natural products and derivatives with ZINCPharmer and refined our hit list with molecular docking. This analysis led to the identification of several novel scaffolds as experimental candidates with better predicted binding affinities for the Mpro active site than the known non-covalent inhibitor X77. View this paper.
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