Drug Designing: Open Access
Open Access
ISSN: 2169-0138
+44 1223 790975
ISSN: 2169-0138
+44 1223 790975
Jose L. Medina-Franco and Jakyung Yoo
Scientific Tracks Abstracts: Drug Design
DNA methylation is a covalent chemical modification of DNA catalyzed by DNA methyltransferases (DNMTs). DNMT inhibition is a promising strategy for the epigenetic treatment of cancer and other diseases. In synergy with experimental approaches, computational methods are increasingly being applied to systematically identify and optimize the activity of inhibitors of DNMTs as well as to rationalize the mechanism of established inhibitors at the molecular level. For example, docking studies of established DNMT1 inhibitors with the crystal structure of human DNMT1 gave rise to a structure-based pharmacophore model that suggests key interactions of the inhibitors with the catalytic binding site. Herein we discuss the progress in the discovery and optimization of inhibitors of DNMTs using structure- and ligand-based approaches including homology modeling, docking, pharmacophore modeling, and molecular dynamics. Successful virtual screenings to identify inhibitors with novel scaffolds are also presented. Emerging efforts to use chemoinformatic-based approaches to identify novel inhibitors in large screening collections of natural products and synthetic commercial libraries are also presented.
Dr. Jose L. Medina-Franco received a Bachelor of Science degree in chemistry from the National Autonomous University of Mexico (UNAM) in 1998. That same year, he joined Procter & Gamble. He received a Master of Science degree in 2002 and a Ph.D degree in 2005, both from the UNAM. In 2005 he joined the University of Arizona as a postdoctoral fellow. Dr. Medina-Franco was named Assistant Member at the Torrey Pines Institute for Molecular Studies in Florida in August 2007. He has published more than 65 scientific contributions in peer-reviewed journals and books.