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. 2024 Nov 13;11:1468561. doi: 10.3389/fmed.2024.1468561

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Copyright © 2024 Xiang, Xiang, Liu, Chen, He, Chen, Tang, He and Li.

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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Identification of new targets by molecular docking and dynamics simulation. (A) The heat map shows the binding free energy (kcal/mol) of molecular docking. (B) Interactions between MAPK8 and β-carotene. (C) Interactions between MAPK8 and berberine. (D) Interactions between NFE2L2 and hederagenin. (E) MAPK8/β-carotene, MAPK8/berberine, and NFE2L2/hederagenin complexes root mean square deviation (RMSD) plot during molecular dynamics simulations. The X-axis represents the time (ps), and the Y-axis represents the RMSD (nm).