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. 2021 Jan 7;7:627767. doi: 10.3389/fmolb.2020.627767

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Copyright © 2021 Thangavel, Al Bratty, Al Hazmi, Najmi and Ali Alaqi.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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Results of MD of DMO-SARS-CoV-2 M^pro complex. (A) RMSF of the DMO-M^pro complex. RMSF of protein and ligand were <2 Å throughout the simulation time. (B) SSE of the apo form of M^pro. (C) SSE of the DMO-M^pro complex. M^pro was conformationally stable as there was no considerable change in % SSE.