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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 NZO-SARS-CoV-2 S-protein-ACE-2 complex. (A) Timeline of the total contacts between NZO and SARS-CoV-2 S-protein-ACE-2 interface. (B) Stacked bar chart represents the normalized interactions throughout the trajectory. Y-axis represents the % of simulation time the specific interaction was maintained. Asn33 of ACE-2 receptor, chain A maintained hydrogen bond contact for 50% of the simulation time. Lys417 of the S protein, chain B, value above 1 indicates that it maintained multiple hydrogen bond contacts with the ligand throughout the simulation time.