TY - JOUR
T1 - Theoretical and experimental study of polycyclic aromatic compounds as β-tubulin inhibitors
AU - Olazarán, Fabian E.
AU - García-Pérez, Carlos A.
AU - Bandyopadhyay, Debasish
AU - Balderas-Rentería, Isaias
AU - Reyes-Figueroa, Angel D.
AU - Henschke, Lars
AU - Rivera, Gildardo
N1 - Publisher Copyright:
© 2017, Springer-Verlag Berlin Heidelberg.
PY - 2017/3/1
Y1 - 2017/3/1
N2 - 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. [Figure not available: see fulltext.]
AB - 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. [Figure not available: see fulltext.]
KW - Anticancer
KW - Colchicine
KW - Inhibitors
KW - Virtual screening
KW - β-Tubulin
UR - http://www.scopus.com/inward/record.url?scp=85013230723&partnerID=8YFLogxK
U2 - 10.1007/s00894-017-3256-5
DO - 10.1007/s00894-017-3256-5
M3 - Artículo
SN - 1610-2940
VL - 23
JO - Journal of Molecular Modeling
JF - Journal of Molecular Modeling
IS - 3
M1 - 85
ER -