Ligand and structure based pharmacophore modeling to facilitate novel histone deacetylase 8 inhibitor design

European Journal of Medicinal Chemistry
Sundarapandian ThangapandianKeun Woo Lee

Abstract

Over expression of histone deacetylases (HDACs) leads to the suppression of various gene expressions including cancer suppressor gene. Thus, novel inhibitors of these enzymes can be a valid method to treat cancers. To facilitate the discovery of novel HDAC8 inhibitors, pharmacophore models were generated using ligand and receptor based approaches and validated with a database of active and inactive compounds. These validated pharmacophores have effectively been used in search of three databases and final hits were subjected to molecular docking using GOLD 4.1 program. Hit compounds that scored high GOLD fitness scores and showed interactions with catalytically important residues and metal ions were considered. Finally, three compounds have been reported as novel virtual leads to design potent HDAC8 inhibitors.

Citations

Aug 2, 2011·The Journal of Biological Chemistry·Magdalena Karolczak-BayattiG Nicholas Europe-Finner
Dec 5, 2012·PloS One·Sundarapandian ThangapandianKeun Woo Lee
Jan 25, 2012·International Journal of Molecular Sciences·Sundarapandian ThangapandianKeun Woo Lee
Jun 4, 2015·Ukrainian biochemical journal·V V HurmachYu I Prylutskyy
Oct 30, 2015·Journal of Biomolecular Structure & Dynamics·Selvaraman NagamaniKarthikeyan Muthusamy
Apr 22, 2011·Chemical Biology & Drug Design·Sundarapandian ThangapandianKeun Woo Lee
Aug 14, 2013·Journal of Molecular Graphics & Modelling·Sukesh KalvaLilly M Saleena
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Jun 19, 2016·European Journal of Medicinal Chemistry·Joëlle Roche, Philippe Bertrand
Oct 18, 2016·Journal of Molecular Graphics & Modelling·Malihe HassanzadehMassoud Amanlou
Mar 10, 2017·Expert Opinion on Drug Discovery·Veda PrachayasittikulChanin Nantasenamat
Jan 17, 2014·Physical Chemistry Chemical Physics : PCCP·Subha Kalyaanamoorthy, Yi-Ping Phoebe Chen
Jan 3, 2012·Journal of Biomolecular Structure & Dynamics·Sundarapandian ThangapandianKeun Woo Lee
May 5, 2020·Journal of Biomolecular Structure & Dynamics·Andrés Felipe VásquezAndrés González Barrios
May 7, 2019·Journal of Biomolecular Structure & Dynamics·Abdullahi Ibrahim UbaKemal Yelekçi
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Nov 19, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Lei ZhaoXingzhou Li
Dec 8, 2010·Journal of Chemical Information and Modeling·Sundarapandian ThangapandianKeun Woo Lee

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