Epigenetics at the Heart of Cancer: Virtual Screening and Molecular Docking Selective Anticancer Inhibitors

Cancer is the uncontrolled proliferation of abnormal cells; it is one of the diseases associated with the dysregulation of histone deacetylases (HDACs).We focused on cancer treatment based on the inhibition of histone deacetylases as part of research aimed at developing new inhibitors of histone deacetylase 8 (HDAC8), which was selected as a biological target. Using virtual screening and docking methods with MVD6.0, we employed the PDB entry "5FCW" and analogs of PCI34051 and NCC14, which were selected as reference inhibitors. The MVD docking results yielded an RMSD value of 0.788 Å, and after screening, we identified 20 poses that exhibit the best interactions with the amino acids in the active site necessary for the compound's activity. To reduce the number of resulting molecules, we filtered them according to Lipinski's rules, and after verification, we obtained five original molecules (137633786, 50898670, 59727889, 142365753, 145926745) that form hydrogen bonds with at least one of the three active site residues of interest for future research.