Discovering a potent small molecule inhibitor for gankyrin using de novo drug design approach

Abstract

Gankyrin is an oncoprotein composed of six ankyrin repeats, over-expressed in the Hepatocellular Carcinoma (HCC), and directly involved in the cell cycle regulation. Therefore, it is a potential drug target to restrict the growth of cancer cell and activation of apoptosis. We have successfully designed a potent ligand to inhibit the activity of gankyrin. Using docking approach we designed a potential ligand, which is exactly fitting in the cavity of gankyrin and forming many close interactions to protein atoms including its active site residues. This molecule shows minimum energy and good binding affinity for gankyrin.