Molecular Modeling and Virtual Screening of DNA Methyltransferase Inhibitors

Author(s): Jose L. Medina-Franco, Jakyung Yoo

Journal Name: Current Pharmaceutical Design

Volume 19 , Issue 12 , 2013

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Inhibition of DNA methyltransferases (DNMTs) is a promising approach for the therapeutic treatment of cancer and other diseases. In this work, we review the recent progress on the molecular modeling and virtual screening toward the identification of key structural features associated with the enzyme inhibitory action of active compounds and to identify DNMT inhibitors with novel molecular scaffolds. We discuss the molecular modeling with the co-factor binding site using a recent crystallographic structure of the methyltransferase domain of human DNMT1. We also review the emerging synergy of molecular modeling and chemoinformatic approaches applied to epigenetic therapies targeting DNMTs.

Keywords: Chemoinformatics, docking, drug discovery, epigenetics, homology modeling, molecular dynamics, protein-ligand interaction fingerprints, virtual screening, DNA methyltransferases (DNMTs)

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Article Details

Year: 2013
Page: [2138 - 2147]
Pages: 10
DOI: 10.2174/1381612811319120002
Price: $65

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