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Binding modes of cabazitaxel with the different human β-tubulin isotypes: DFT and MD studies

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Abstract

Taxanes (paclitaxel, docetaxel, cabazitaxel) are anticancer drugs as microtubule inhibitors. Following our previous studies on paclitaxel and docetaxel, in this work, we examine cabazitaxel and compare these three taxenes. The binding interaction of three taxanes with various β-tubulin isotypes is studied by homology modeling, molecular docking, and molecular dynamics simulations. The results show that the effects of docetaxel on βI-tubulin (− 29.5 kcal/mol) and of paclitaxel on βIIa-tubulin (− 25.5 kcal/mol) are much stronger than their effects on βIII-tubulin (− 17.8 kcal/mol and − 8.6 kcal/mol, respectively). However, the effect of cabazitaxel on βIII-tubulin (− 23.0 kcal/mol) is comparable with that on βI-tubulin (− 24.0 kcal/mol) and βIIa-tubulin (− 25.9 kcal/mol), consistent with the fact that overexpression of βIII-tubulin increases the drug resistance to paclitaxel and docetaxel, but has little influence for cabazitaxel. This theoretical research supports the use of cabazitaxel for patients who are resistant to the action of paclitaxel and docetaxel.

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Acknowledgments

This work was supported by the National Natural Science Foundation of China (grants No. 10904111, 11604238, and 21772146), the Tianjin Natural Science Foundation (11JCYBJC14500), the Science & Technology Development Fund of Tianjin Education Commission for Higher Education (2019KJ175), and the China Postdoctoral Science Foundation (20100470792). We appreciate the supply of the computing resources by USTC. The research at the University of Georgia was supported by the National Science Foundation (Grant CHE-1661604). The visit of MZ to the Center for Computational Quantum Chemistry, the University of Georgia was very helpful.

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Authors and Affiliations

  1. School of Biomedical Engineering and Technology, Tianjin Medical University, 22 Qixiangtai Road, Tianjin, 300070, China

    Lijuan Zhu, Chao Zhang, Xudong Lü & Meiling Zhang

  2. Hefei National Laboratory of Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, 230026, Anhui, China

    Ce Song

  3. Department of Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology, SE-10691, Stockholm, Sweden

    Ce Song

  4. School of Science, Tianjin Chengjian University, 26 Jinjing road, Tianjin, 300384, China

    Cuihong Wang

  5. Center for Computational Quantum Chemistry, University of Georgia, Athens, GA, 30602, USA

    Yaoming Xie & Henry F. Schaefer III

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  1. Lijuan Zhu
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Correspondence to Meiling Zhang.

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Zhu, L., Zhang, C., Lü, X. et al. Binding modes of cabazitaxel with the different human β-tubulin isotypes: DFT and MD studies. J Mol Model 26, 162 (2020). https://doi.org/10.1007/s00894-020-04400-w

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