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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