DNA methyltransferases (DNMT) comprise a set of enzymes that have a central role in epigenetic regulation. They are promising targets for the treatment of different types of cancer and other diseases. To be able to design drugs with selective inhibition towards the different isoforms of DNMTs, homology modeling of the isoforms whose crystallographic information is not available was done. Herein, we report the results of homology models of the catalytic and PWWP domains which have a so-called “aromatic box” cavity. Based on the crystallographic information available and the homology models, it was determined what are the isoforms of DNMTs with most likely selective inhibition by a small molecule. We also discuss the results of a consensus docking study to determine the degree of selectivity of five DNMT inhibitors found in foods towards the different isoforms of DNMT.

Homology modeling of DNMT isoforms: Towards the identification of selective inhibitors in food chemicals

2019 Fall National Meeting

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