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

Authors: Prasoon Kumar Thakur; Md. Imtaiyaz Hassan

Addresses: Department of Computer Science, Jamia Millia Islamia, Jamia Nagar, New Delhi 110025, India. ' Centre for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, Jamia Nagar, New Delhi 110025, India

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.

Keywords: HCC; hepatocellular carcinoma; ubiquitination; oncoprotein; apoptosis; cyclin-dependent kinase 4; proteasome endopeptidase complex; retinoblastoma protein; molecule inhibitors; gankyrin; drug design; cancer cells.

DOI: 10.1504/IJCBDD.2011.044404

International Journal of Computational Biology and Drug Design, 2011 Vol.4 No.4, pp.373 - 386

Received: 19 Jan 2011
Accepted: 17 Oct 2011
Published online: 24 Jan 2015 *

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