Designing Isoform-selective Inhibitors Against Classical HDACs for Effective Anticancer Therapy: Insight and Perspectives from In Silico

Author(s): Shabir Ahmad Ganai*.

Journal Name: Current Drug Targets

Volume 19 , Issue 7 , 2018

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Abstract:

Histone deacetylase inhibitors, the small molecules modulating the biological activity of histone deacetylases are emerging as potent chemotherapeutic agents. Despite their considerable therapeutic benefits in disease models, the lack of isoform specificity culminates in debilitating off target effects, raising serious concerns regarding their applicability. This emphasizes the pressing and unmet medical need of designing isoform selective inhibitors for safe and effective anticancer therapy. Keeping these grim facts in view, the current article sheds light on structural basis of off-targeting. Furthermore, the article discusses extensively the role of in silico strategies such as Molecular Docking, Molecular Dynamics Simulation and Energetically-optimized structure based pharmacophore approach in designing on-target inhibitors against classical HDACs.

Keywords: HATs, HDACs, HDACi, isoform-selective inhibitors, anticancer therapy, gene expression.

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Article Details

VOLUME: 19
ISSUE: 7
Year: 2018
Page: [815 - 824]
Pages: 10
DOI: 10.2174/1389450118666170112130151
Price: $65

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