Progress on the Computational Development of Epigenetic Modulators of DNA Methyltransferases 3A and 3B

Oscar Palomino-Hernández, A. Christiaan Jardínez-Vera, José L. Medina-Franco

Abstract


Inhibitors of DNA methyltransferases 3A and 3B (DNMT3A/3B) are promising candidates for the treatment of cancer and other diseases. Selective inhibitors of DNMT3A/3B are also attractive as small-molecule probes. During the past few years has increased significantly the research towards the development of DNMT1 inhibitors. However, there are no reviews of the recent progress in the development of small-molecule inhibitors of DNMT3A/B. Herein we review the status of inhibitors of DNMT3A/3B with emphasis on computational guided approaches. We discuss in a critical manner compound databases containing structure-activity information, crystallographic structures of DNMT3s, structure-guided studies, and virtual (in silico) screening coupled with experimental validation that have led to the identification or development of selective inhibitors. Perspectives in the field are also discussed.

Keywords


Drug discovery; Epi-informatics; epigenetics; DNA methyltransferase; structure-activity relationships

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Copyright (c) 2017 Oscar Palomino-Hernández, A. Christiaan Jardínez-Vera, José L. Medina-Franco

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Journal of the Mexican Chemical Society (J. Mex. Chem. Soc.) Vol 61, No 3 (2017). Quarterly publication (July-September). Edited and distributed by Sociedad Química de México, A.C. Barranca del Muerto 26, Col. Crédito Constructor, Del. Benito Juárez, C.P. 03940, Mexico City. Phone: +5255 56626837; +5255 56626823 Contact: soquimex@sqm.org.mx http://www.sqm.org.mx Editor-in-Chief: Ignacio González-Martínez. Indexed Journal. Certificate of reserved rights granted by the Instituto Nacional del Derecho de Autor (INDAUTOR): 04-2005-052710530600-102. Certificate of lawful title and content: Under procedure. ISSN-e granted by the Instituto Nacional del Derecho de Autor (INDAUTOR): Under Procedure. ISSN granted by the Instituto Nacional del Derecho de Autor (INDAUTOR): 1870-249X. Postal registration of printed matter deposited by editors or agents granted by SEPOMEX: IM09-0312 Copyright © Sociedad Química de México, A.C. Total or partial reproduction is prohibited without written permission of the right holder. The Figures/schemes quality and the general contents of this publication are full responsibility of the authors. Updated October 26th, 2017 by Adriana Vázquez (editorial assistant, e-mail: editor.jmcs@gmail.com), J. Mex. Chem. Soc., Sociedad Química de México, A.C.