title: Molecular Modeling and Chemoinformatics to Advance the Development of Modulators of Epigenetic Targets: A Focus on DNA Methyltransferases.
abstract: In light of the emerging field of Epi-informatics, ie, computational methods applied to epigenetic research, molecular docking, and dynamics, pharmacophore and activity landscape modeling and QSAR play a key role in the development of modulators of DNA methyltransferases (DNMTs), one of the major epigenetic target families. The increased chemical information available for modulators of DNMTs has opened up the avenue to explore the epigenetic relevant chemical space (ERCS). Herein, we discuss recent progress on the identification and development of inhibitors of DNMTs as potential epi-drugs and epi-probes that have been driven by molecular modeling and chemoinformatics methods. We also survey advances on the elucidation of their structure-activity relationships and exploration of ERCS. Finally, it is illustrated how computational approaches can be applied to identify modulators of DNMTs in food chemicals.
authors: Facultad de Química, Universidad Nacional Autónoma de México, México City, México.
authors: F D
authors: FD
authors: Prieto-Martínez
authors: Facultad de Química, Universidad Nacional Autónoma de México, México City, México.
authors: A
authors: A
authors: Peña-Castillo
authors: Facultad de Química, Universidad Nacional Autónoma de México, México City, México.
authors: O
authors: O
authors: Méndez-Lucio
authors: Facultad de Química, Universidad Nacional Autónoma de México, México City, México.
authors: E
authors: E
authors: Fernández-de Gortari
authors: Facultad de Química, Universidad Nacional Autónoma de México, México City, México. Electronic address: medinajl@unam.mx.
authors: J L
authors: JL
authors: Medina-Franco
mesh_terms: D003198:Computer Simulation; D015254:DNA Modification Methylases / Q000737:chemistry / Q000378:metabolism*; D044127:Epigenesis, Genetic; D007255:Information Services; D008958:Models, Molecular
chemical_list: D015254:DNA Modification Methylases
keywords: Chemoinformatics; DNA methyltransferase; Docking; Epi-informatics; Epigenetic relevant chemical space; Food chemicals; Nonnucleoside inhibitors; Structure–activity relationships