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Theoretical and experimental study of polycyclic aromatic compounds as β-tubulin inhibitors

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2017

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Olazarán, Fabian E.
García-Pérez, Carlos A.
Bandyopadhyay, Debasish
Balderas-Rentería, Isaias
Reyes-Figueroa, Angel D.
Rivera, Gildardo

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https://doi.org/10.1007/s00894-017-3256-5
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Journal of Molecular Modeling. 2017, 23(3), pp. 85. ISSN 1610-2940. eISSN 0948-5023. Available under: doi: 10.1007/s00894-017-3256-5

Zusammenfassung

In this work, through a docking analysis of compounds from the ZINC chemical library on human β-tubulin using high performance computer cluster, we report new polycyclic aromatic compounds that bind with high energy on the colchicine binding site of β-tubulin, suggesting three new key amino acids. However, molecular dynamic analysis showed low stability in the interaction between ligand and receptor. Results were confirmed experimentally in in vitro and in vivo models that suggest that molecular dynamics simulation is the best option to find new potential β-tubulin inhibitors. Graphical abstract Bennett's acceptance ratio (BAR) method.

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570 Biowissenschaften, Biologie

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ISO 690OLAZARÁN, Fabian E., Carlos A. GARCÍA-PÉREZ, Debasish BANDYOPADHYAY, Isaias BALDERAS-RENTERÍA, Angel D. REYES-FIGUEROA, Lars HENSCHKE, Gildardo RIVERA, 2017. Theoretical and experimental study of polycyclic aromatic compounds as β-tubulin inhibitors. In: Journal of Molecular Modeling. 2017, 23(3), pp. 85. ISSN 1610-2940. eISSN 0948-5023. Available under: doi: 10.1007/s00894-017-3256-5
BibTex
@article{Olazaran2017Theor-39090,
  year={2017},
  doi={10.1007/s00894-017-3256-5},
  title={Theoretical and experimental study of polycyclic aromatic compounds as β-tubulin inhibitors},
  number={3},
  volume={23},
  issn={1610-2940},
  journal={Journal of Molecular Modeling},
  author={Olazarán, Fabian E. and García-Pérez, Carlos A. and Bandyopadhyay, Debasish and Balderas-Rentería, Isaias and Reyes-Figueroa, Angel D. and Henschke, Lars and Rivera, Gildardo}
}
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