Searching Histone Deacetylase Inhibitors under Computational Procedures

There are several factors involved in epigenetic changes, but one of the most important is the histone deacetylase (HDAC) activity regulation because it changes the genetic expression. HDAC activity is regulated by macro and small molecules (HDAC inhibitors). There are several (18) HDAC enzymes classified in four groups. There is a problem in targeting each protein selectively because all of them, except group III, have a very similar binding site including zinc (Zn). By employing computational resources it could be possible to explore the HDAC catalytic site and identify additional sites allowing one to design selective compounds. In addition, by using these tools one could start with known HDAC inhibitor structures to design multitarget compounds involved in the same human disease such as cancer.