Docking of hydroxamic acids into HDAC1 and HDAC8: a rationalization of activity trends and selectivities

Journal of Chemical Information and Modeling
Gabriella OrtoreAdriano Martinelli

Abstract

A docking protocol using Gold software was developed to predict the binding disposition of histone deacetylase (HDAC) inhibitors, starting from the X-ray structures of HDAC8. The optimized procedure was subsequently utilized to dock into HDAC8 and into a homology model of HDAC1 nearly 40 compounds that had been tested for their inhibitory activity against the two HDAC isozymes. Evaluation of the best binding poses allowed us to identify the ligand properties and the protein residues important for activity and selectivity. HDACs are important anticancer drug targets, and their study is currently being actively pursued. As such, our results could help design new isozyme-selective HDAC inhibitors. Furthermore, this strategy may also be used for the investigation of other HDACs.

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Citations

Apr 28, 2011·Journal of Molecular Modeling·Ting RanYadong Chen
Mar 21, 2012·Journal of Molecular Modeling·Michael Brunsteiner, Pavel A Petukhov
Jan 24, 2012·Journal of Chemical Information and Modeling·Subha Kalyaanamoorthy, Yi-Ping Phoebe Chen
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Apr 20, 2021·Life Sciences·M Janaki RamaiahRajasekhar Reddy Manyam
Nov 16, 2010·Journal of Medicinal Chemistry·Luciana AuzzasStephen Hanessian
Jul 6, 2012·Journal of Chemical Information and Modeling·Laura SilvestriRino Ragno
Jul 14, 2018·Journal of Medicinal Chemistry·Diana LamaaAbdallah Hamze

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