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. 2023 Nov 22;10:1288652. doi: 10.3389/fmolb.2023.1288652

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Copyright © 2023 Baammi, El Allali and Daoud.

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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The results of the molecular dynamics study: (A) Time evolution of the backbone of the target protein; (B) The comparative RMSF values for the target protein with the reference molecule, molecule 22, and designed molecule T01; (C) The comparative Radius of gyration values for the target protein with the reference molecule, molecule 22, and designed molecule T01; (E, F, G) The comparative hydrogen bonds and pairs within 0.35 nm for the target protein with the reference molecule, designed molecule 20, and designed molecule T01; (H) Hydrogen bond distributions of the reference molecule, molecule 22, and the designed molecule T01 with the target protein during the 100 ns. (D): The comparative SASA values for the target protein with reference molecule 22, and designed molecule T01.