36th Annual Student Research Conference
Computational Drug Discovery of an Inhibitor of APOBEC3B as a Treatment for Epithelial Cancers
Dominic A. Caputa
Dr. Bill R. Miller, Faculty Mentor
APOBEC3B is a deaminase which converts cytosines to uracil in single-stranded DNA. Overexpression of APOBEC3B is thought to lead to epithelial cancers, such as breast and cervical. In this research, an inhibitor of APOBEC3B is being investigated to further develop treatments for the listed cancers. Eight million drug candidates collected from the ZINC12 database have been analyzed utilizing computational methods. Candidates are first docked using Auto Dock Qvina software, then selected candidates are simulated utilizing Molecular Dynamics (MD) for 250 ns to observe their behavior with APOBEC3B. All candidates are further analyzed utilizing free energy calculations and hydrogen bonding analysis. After completing analysis on the selected ligands, the de novo ligand growth technique is performed using the 25 best-scoring ligands from the ZINC12 database to provide a scaffold from which to build ligands. This provides new ligands destined for MD analysis and new candidates for effective competitive inhibitors of APOBEC3B.
Keywords: Drug Discovery, Biochemistry, Medicine
Topic(s):Biochemistry and Molecular Biology
Chemistry
Presentation Type: Oral Presentation
Session: 107-6
Location: MG 2001
Time: 9:45