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. 2022 Aug 26;10:988327. doi: 10.3389/fchem.2022.988327

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Copyright © 2022 Li, Yang, Wu, Zhong 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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(A) Binding mode of 95 docked into microtubule (green ribbon representation, PDB code: 1SA0). 95 is represented in stick model, carbons in 95 are colored wheat. Hydrogen bonds are presented as green dash lines. π-sigma interaction is presented as a white dash line. (B) Binding mode of 95 docked into Top IIα (green ribbon representation, PDB code: 5 gwk). 95 is represented in stick model, carbons in 95 are colored wheat. Hydrogen bonds are presented as green dash lines. π-π interactions are presented as white dash lines. (C) The structure and bioactivity of the representative compound 95 as microtubule and Top II dual inhibitor.