2D-QSAR, PHARMACOPHORE AND DOCKING STUDIES ON HDAC INHIBITORS
Histone deacetylase (HDAC) inhibitors are new and promising anti neo plastic agents. Current methods for monitoring early response rely on invasive biopsies or indirect blood-derived markers. Our goal was to develop a magnetic resonance spectroscopy (MRS)–based method to detect HDAC inhibition.
The in-silico studies of HDAC inhibitors were found to be highly promising in further improvement and development of new lead compounds. Structure based studies like docking and de novo ligand design were performed. In the docking studies, methods like C-Docker, ligand fit, lib-dock and flexible docking were performed by using low active and high active compounds. The de novo design of ligand was performed using Ludi and this newly designed compound showed interactions with His180 and Try306 with a dock score of 91.26 when lib-dock was performed. These interactions are similar to the interactions shown by the crystal ligand that shows three interactions with the same protein as His 180 and Tyr 306.