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. 2021 Jan 8;11:234. doi: 10.1038/s41598-020-79918-3

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© The Author(s) 2021

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.

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Structural dynamics of M^pro enzyme-ligand complexes (Daunorubicin in red, Onalespib in blue, ABBV-744 in green and αk-13b inhibitor in magenta) during 200 ns of MD simulations. (A) C^α backbone RMSD in Å of all the selected compounds bound to M^pro enzyme; (B) Values of RMSF in Å plotted against residue number for all the selected compounds bound to M^pro enzyme; (C) R_g values after compound binding; and (D) SASA values of C^α backbone atoms.