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Open AccessArticle

Expanding the Structural Diversity of DNA Methyltransferase Inhibitors

1
DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, National Autonomous University of Mexico, Avenida Universidad 3000, Mexico City 04510, Mexico
2
Research Unit on Computational Biology and Drug Design, Children’s Hospital of Mexico Federico Gomez, Mexico City 06720, Mexico
*
Author to whom correspondence should be addressed.
Pharmaceuticals 2021, 14(1), 17; https://doi.org/10.3390/ph14010017
Received: 20 November 2020 / Revised: 22 December 2020 / Accepted: 23 December 2020 / Published: 27 December 2020
(This article belongs to the Special Issue Epigenetic Drugs)
Inhibitors of DNA methyltransferases (DNMTs) are attractive compounds for epigenetic drug discovery. They are also chemical tools to understand the biochemistry of epigenetic processes. Herein, we report five distinct inhibitors of DNMT1 characterized in enzymatic inhibition assays that did not show activity with DNMT3B. It was concluded that the dietary component theaflavin is an inhibitor of DNMT1. Two additional novel inhibitors of DNMT1 are the approved drugs glyburide and panobinostat. The DNMT1 enzymatic inhibitory activity of panobinostat, a known pan inhibitor of histone deacetylases, agrees with experimental reports of its ability to reduce DNMT1 activity in liver cancer cell lines. Molecular docking of the active compounds with DNMT1, and re-scoring with the recently developed extended connectivity interaction features approach, led to an excellent agreement between the experimental IC50 values and docking scores. View Full-Text
Keywords: dietary component; epigenetics; enzyme inhibition; focused library; epi-informatics; multitarget epigenetic agent; natural products; chemoinformatics dietary component; epigenetics; enzyme inhibition; focused library; epi-informatics; multitarget epigenetic agent; natural products; chemoinformatics
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MDPI and ACS Style

Juárez-Mercado, K.E.; Prieto-Martínez, F.D.; Sánchez-Cruz, N.; Peña-Castillo, A.; Prada-Gracia, D.; Medina-Franco, J.L. Expanding the Structural Diversity of DNA Methyltransferase Inhibitors. Pharmaceuticals 2021, 14, 17.

AMA Style

Juárez-Mercado KE, Prieto-Martínez FD, Sánchez-Cruz N, Peña-Castillo A, Prada-Gracia D, Medina-Franco JL. Expanding the Structural Diversity of DNA Methyltransferase Inhibitors. Pharmaceuticals. 2021; 14(1):17.

Chicago/Turabian Style

Juárez-Mercado, K. E.; Prieto-Martínez, Fernando D.; Sánchez-Cruz, Norberto; Peña-Castillo, Andrea; Prada-Gracia, Diego; Medina-Franco, José L. 2021. "Expanding the Structural Diversity of DNA Methyltransferase Inhibitors" Pharmaceuticals 14, no. 1: 17.

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