Theoretical and experimental study of polycyclic aromatic compounds as β-tubulin inhibitors
Document Type
Article
Publication Date
2-18-2017
Abstract
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.
Recommended Citation
Olazarán, F.E., García-Pérez, C.A., Bandyopadhyay, D. et al. Theoretical and experimental study of polycyclic aromatic compounds as β-tubulin inhibitors. J Mol Model 23, 85 (2017). https://doi.org/10.1007/s00894-017-3256-5
Publication Title
J Mol Model
DOI
10.1007/s00894-017-3256-5
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