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. 2022 Sep 8;13:850167. doi: 10.3389/fphar.2022.850167

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Copyright © 2022 Du, Yin, Wang, Fu, Sun, Yue, Yu and Zhang.

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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Molecular docking diagram. (A) Five conformations of a molecular docking simulation. Diagrams (3D) represent that the molecular model of the compound is in the binding pocket of the protein. The compound is shown as a stick model in orange. The amino acid residues in the surrounding are represented by surface style. Diagrams (2D) show the interactions between the compound and surrounding residues. (B) 3D column diagram shows the affinity of six conformations. X-axis: bioactive component, y-axis: target names, and z-axis: docking affinity (absolute value of the binding energy).