ITU Informatics Institute
Applied Informatics MSc Program
BLU 596 Seminar
Discovery of Novel Inhibitors for Alzheimer’s Disease Using Computational Approaches
Assist. Prof. Dr. Sefer BADAY
19.09.2017, 13:30
ARI-9 Konferans Salonu, İTÜ Ayazağa Yerleşkesi
Abstract:
Alzheimer’s disease is one of the most common form of dementia that causes serious mental and behavioral problems. This talk will be about developing novel compounds that could potentially cure or stop the progression of Alzheimer’s disease. It has been shown that enzymatic removal of Chondroitin sulphates in the perineuronal nets reactivates neuronal plasticity in the central nervous system, benefitting conditions such as functional recovery after spinal cord injury and memory retention in Alzheimer’s disease. Therefore, we aimed at designing small molecules to inhibit Sulfotransferase enzyme (CHST11) producing Chondroitin sulphates.
Unfortunately, the three-dimensional structure of the CHST11 has not been solved yet. Hence, we built a model structure of sulfotransferase enzyme and refined the structure using Molecular Dynamics simulations. Based the refined protein structure, novel inhibitors have been predicted using structure-based computational methods. In addition to structure-based methods, we employed pharmacophore and ligand-based methods to discover inhibitor molecules. This talk aims to be a good example for application of informatics methods to a biological problem.
Biography:
Dr. Baday has recently established his laboratory in the Informatics Institute of Istanbul Technical University. He received his B.S degree in Chemical Engineering from Bogazici University in 2006 and M.S. degree in Computational Science and Engineering from Koç University in 2008. He received his Ph.D. degree in Biophysics from Biozentrum in the University of Basel (Switzerland) in 2013. After that, he continued his research as a postdoctoral researcher at Biozentrum until 2014. Between 2014-2015 he worked at the Chemistry Department in the University of Cambridge (UK) as a postdoctoral research associate. His main research areas are computer-aided drug design, biomolecule modeling and simulation, and protein-ligand interactions.