SARS-CoV-2 is the positive-sense RNA virus that causes COVID-19, a severe respiratory infection that has had a catastrophic impact on the daily lives of billions. SARS-CoV-2's non-structural protein 5 (NSP 5), otherwise known as the main protease or 3C-like protease, is essential for its pathogenesis. As it processes 12 of the 15 non-structural proteins in SARS-CoV-2's open reading frames (ORFs), inhibiting MPro will likely induce an antiviral effect in humans. Known inhibitors were docked with MPro and analyzed to qualitatively assess MPro's active site using computer software (PyMol for preparation and AutoDock Vina in AutoDock Tools for docking calculations). After a qualitative determination of MPro's active site in AutoDock Vina's coordinate system, MPro was docked to several million small molecules in the ZINC database, as well as a set of newly discovered chalcones. Multiple small molecules with binding affinities similar to those of potential inhibitors within the active site were identified.

Computational analysis of possible SARS-CoV-2 therapeutics

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