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_22
Snippet: The difficulties in targeting the active site of the Mpros are also explained by evolutionary study and potential mutability analysis. As already pointed out, the C44-P52 loop is likely to regulate the access to the active site by enabling entrance of favourable small molecules and blocking the entry of unfavourable ones. The second important loop, F185-T201, which starts in the vicinity of the binding site and links I and II domains with the III.....
Document: The difficulties in targeting the active site of the Mpros are also explained by evolutionary study and potential mutability analysis. As already pointed out, the C44-P52 loop is likely to regulate the access to the active site by enabling entrance of favourable small molecules and blocking the entry of unfavourable ones. The second important loop, F185-T201, which starts in the vicinity of the binding site and links I and II domains with the III domain contributes significantly to Mpro dimerisation [39] .
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