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The Structural Landscape of SARS-CoV-2 Main Protease: Hints for Inhibitor Search.

preprint
submitted on 29.04.2020 and posted on 30.04.2020 by Luigi Leonardo Palese
In 2019, an outbreak occurred which resulted in a global pandemic. The causative agent of this serious global health threat was a coronavirus similar to the agent of SARS, referred to as SARS-CoV-2. In this work an analysis of the available structures of the SARS-CoV-2 main protease has been performed. From a data set of crystallographic structures the dynamics of the protease has been obtained. Furthermore, a comparative analysis of the structures of SARS-CoV-2 with those of the main protease of the coronavirus responsible of SARS (SARS-CoV) was carried out. The results of these studies suggest that, although main proteases of SARS-CoV and SARS-CoV-2 are similar at the backbone level, some plasticity at the substrate binding site can be observed. The consequences of these structural aspects on the search for effective inhibitors of these enzymes are discussed, with a focus on already known compounds. The results obtained show that compounds containing an oxirane ring could be considered as inhibitors of the main protease of SARS-CoV-2.

History

Email Address of Submitting Author

luigileonardo.palese@uniba.it

Institution

University of Bari 'Aldo Moro'

Country

Italy

ORCID For Submitting Author

0000-0002-3447-1535

Declaration of Conflict of Interest

Nothing to declare.

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