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. 2024 Sep 16;14:21596. doi: 10.1038/s41598-024-69497-y

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© The Author(s) 2024

Open Access This article is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License, which permits any non-commercial use, sharing, 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 you modified the licensed material. You do not have permission under this licence to share adapted material derived from this article or parts of it. 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-nc-nd/4.0/.

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The structural stability of both the apo Ha006a and its complexes throughout the molecular dynamic simulation run of 100 ns is depicted through graphical representations. The (A) Root Mean Square Deviation (RMSD), (B) Root Mean Square Fluctuation (RMSF), (C) Radius of Gyration (Rg), (D) Solvent Accessible Surface Area (SASA), and (E) Hydrogen Bond analysis of 100 ns trajectories of apo Ha006a and Ha006a-ligand complexes are displayed. The graphs illustrate the behavior of the apo protein (black) and its complexes with donepezil (red), protopine (blue), 3′,4′,5,7-tetramethoxyflavone (green), piperine (purple), and triphenyl phosphate (light brown).