Molecular Modeling and Virtual Screening of DNA Methyltransferase Inhibitors

Title:Molecular Modeling and Virtual Screening of DNA Methyltransferase Inhibitors

Volume: 19 Issue: 12

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

Affiliation:

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

Abstract: 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.

Cite this article as:

L. Medina-Franco Jose and Yoo Jakyung, Molecular Modeling and Virtual Screening of DNA Methyltransferase Inhibitors, Current Pharmaceutical Design 2013; 19 (12) . https://dx.doi.org/10.2174/1381612811319120002