Dynamic regulation of epigenetic modifications plays a key role in several biological processes and its incorrect function has been associated with the pathogenesis and progression of various malignant hematopoietic neoplasms growth and solid tumors. Thus, epi-targets are good candidates for drug design. In this work, we discuss advances on the de novo molecular design based on ligand- and structure-based approaches to propose new chemical entities as non-nucleoside DNA methyltransferase inhibitors (DNMTs). Results of de novo design were followed by molecular docking and dynamic studies to further evaluate the most promising computational hits. It should be noted that, a part of the results were obtained using the software "Molecular Operating Environment (MOE) of Chemical Computing Group". Molecular dynamics studies were performed using a GTX 1060 NVIDIA GPU.

De novo molecular design of DNA methyltransferases inhibitors

2019 Spring National Meeting

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