title: Epigenetic molecular recognition: a biomolecular modeling perspective.
abstract: The abnormal regulation of epigenetic protein families is associated with the onset and progression of various human diseases. However, epigenetic processes remain relatively obscure at the molecular level, thus preventing the rational design of chemical therapeutics. An array of robust computational and modeling approaches can complement experiments to shed light on the complex mechanisms of epigenetic molecular recognition and can guide medicinal chemists in designing selective and potent drug molecules. Herein we present a review of studies focused on epigenetic molecular recognition from a biomolecular modeling viewpoint. Although the known epigenetic targets are numerous, this review focuses on the more limited protein families on which computational modeling has been successfully applied. Therefore, we review three main topics: 1) histone deacetylases, 2) histone demethylases, and 3) histone tail dynamics. A brief review of the biological background and biomedical relevance is presented for each topic, followed by a detailed discussion of the computational studies and their relevance.
authors.affiliation: Department of Medicinal Chemistry, College of Pharmacy and The Henry Eyring Center for Theoretical Chemistry, The University of Utah, 30 South 2000 East, Salt Lake City, UT 84112 (USA).
authors.forename: Nadeem A
authors.initials: NA
authors.lastname: Vellore
authors.forename: Riccardo
authors.initials: R
authors.lastname: Baron
mesh_terms: D044127:Epigenesis, Genetic; D006655:Histone Deacetylases / Q000737:chemistry / Q000235:genetics / Q000378:metabolism*; D056466:Histone Demethylases / Q000037:antagonists & inhibitors / Q000737:chemistry / Q000378:metabolism*; D006657:Histones / Q000737:chemistry / Q000235:genetics / Q000378:metabolism*; D006801:Humans; D008958:Models, Molecular; D015394:Molecular Structure
chemical_list: D006657:Histones; D056466:Histone Demethylases; D006655:Histone Deacetylases
keywords: drug discovery; epigenetics; modeling; molecular recognition; simulations