Author: Maria Bzówka; Karolina Mitusinska; Agata Raczynska; Aleksandra Samol; Jack Tuszynski; Artur Góra
Title: Molecular Dynamics Simulations Indicate the SARS-CoV-2 Mpro Is Not a Viable Target for Small-Molecule Inhibitors Design Document date: 2020_3_2
ID: mp3a9c9u_7
Snippet: To further examine the plasticity and flexibility of the main proteases binding cavities, we focused on the movements of loops surrounding their entrances and regulating the active sites' accessibility. We found that one of the analysed loops of the SARS-CoV Mpro, namely C44-P52 loop, is more flexible than the corresponding loops of SARS-CoV-2 Mpro structure, while the adjacent loops are mildly flexible ( Figure 3 ). This could be indirectly assu.....
Document: To further examine the plasticity and flexibility of the main proteases binding cavities, we focused on the movements of loops surrounding their entrances and regulating the active sites' accessibility. We found that one of the analysed loops of the SARS-CoV Mpro, namely C44-P52 loop, is more flexible than the corresponding loops of SARS-CoV-2 Mpro structure, while the adjacent loops are mildly flexible ( Figure 3 ). This could be indirectly assumed from the absence of the C44-P52 loop in the crystallographic structure of SARS-CoV Mpro structure. On the other hand, such flexibility could suggest that the presence of an inhibitor might stabilise the loops surrounding the active site. It is worth adding, that this loop is carrying the unique SARS-CoV-2 Mpro residue S46.
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