Chapter 4 - Discovery and Development of Small Molecules Targeting Epigenetic Enzymes with Computational Methods

Abstract

Epigenetic modifying enzymes have been proven to play significant roles in gene regulation and cancer pathogenesis. As the star targets both in academic and industrial fields, epigenetic targets have been extensively studied and several epigenetic inhibitors have been proven for the treatment of cancer. However, the identification of epigenetic target inhibitors is still a challenging task. Meanwhile, routinely in modern drug discovery, computational methods such as docking, pharmacophore, 3D-QSAR, molecular dynamics, and quantum mechanics have facilitated drug design and the development process. Herein, we review the applications of computational methods in epigenetic drug design and development. In this chapter, we will introduce epigenetic writers, readers, erasers, and the details of how computational methods can accelerate the development of epigenetic drug design. Protein–protein interactions are more specific than catalytic core of epigenetic targets, and targeting protein–protein interface with computer-aided drug design methods is also covered in this section.