Molecular Modeling and Virtual Screening of DNA Methyltransferase Inhibitors

作者：Medina Franco Jose L^*; Yoo Jakyung

来源：Current Pharmaceutical Design, 2013, 19(12): 2138-2147.

• Chemoinformatics
• docking
• drug discovery
• epigenetics
• homology modeling
• molecular dynamics
• protein-ligand interaction fingerprints
• virtual screening

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.

• 出版日期2013-4