Publisher: Bentham Science Publishers
E-ISSN: 1875-533x|19|21|3475-3487
ISSN: 0929-8673
Source: Current Medicinal Chemistry, Vol.19, Iss.21, 2012-07, pp. : 3475-3487
Disclaimer: Any content in publications that violate the sovereignty, the constitution or regulations of the PRC is not accepted or approved by CNPIEC.
Abstract
DNA methyltransferases (DNMTs) are a family of epigenetic enzymes for which inhibition is an attractive strategy for the treatment of cancer and other diseases. In synergy with experimental approaches, computational methods are increasingly being used to identify and optimize the activity of inhibitors of DNMTs as well as to rationalize at the molecular level of the mechanism of established inhibitors. Recently, a crystallographic structure of the methyltransferase domain of human DNMT1 bound to unmethylated DNA was published encouraging the application of structure-based approaches to design and optimize the activity of currently known inhibitors. Herein, we review the progress in the discovery and optimization of inhibitors of DNMTs using computational approaches including homology modeling, docking, pharmacophore modeling, molecular dynamics, and virtual screening.
Related content
DNA Methyltransferases Inhibitors from Natural Sources
Current Topics in Medicinal Chemistry, Vol. 16, Iss. 7, 2016-03 ,pp. :
Interaction Between DNA/histone Methyltransferases and their Inhibitors
Current Medicinal Chemistry, Vol. 22, Iss. 3, 2015-01 ,pp. :
Computational Studies of HIV-1 Integrase and its Inhibitors
Current Computer - Aided Drug Design, Vol. 3, Iss. 3, 2007-09 ,pp. :