title: 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.
authors.affiliation: Department of Computer Science, Jamia Millia Islamia, Jamia Nagar, New Delhi, India. praasu@gmail.com
authors.forename: Prasoon Kumar
authors.initials: PK
authors.lastname: Thakur
authors.forename: Imtaiyaz
authors.initials: I
authors.lastname: Hassan
mesh_terms: D000970:Antineoplastic Agents / Q000378:metabolism / Q000494:pharmacology; D017209:Apoptosis / Q000187:drug effects; D001665:Binding Sites; D006528:Carcinoma, Hepatocellular / Q000188:drug therapy* / Q000473:pathology; D002453:Cell Cycle / Q000187:drug effects; D017076:Computer-Aided Design; D016503:Drug Delivery Systems; D015195:Drug Design; D006801:Humans; D008024:Ligands; D008113:Liver Neoplasms / Q000188:drug therapy* / Q000473:pathology; D008958:Models, Molecular; D046988:Proteasome Endopeptidase Complex; D061988:Proteasome Inhibitors; D011485:Protein Binding; D011518:Proto-Oncogene Proteins / Q000037:antagonists & inhibitors*
chemical_list: D000970:Antineoplastic Agents; D008024:Ligands; C403591:PSMD10 protein, human; D061988:Proteasome Inhibitors; D011518:Proto-Oncogene Proteins; D046988:Proteasome Endopeptidase Complex