Discovery of potent PDE4 inhibitors
Advisor(s)
Dr. Timothy Hagen, Northern Illinois University
Location
Room A119-2
Start Date
26-4-2019 11:05 AM
End Date
26-4-2019 11:20 AM
Abstract
The phosphodiesterase 4 (PDE4) enzyme, which is responsible for hydrolyzing cAMP in immune cells and the central nervous system, is involved in conditions such as Alzheimer’s disease, schizophrenia, and depression, making it a promising target for pharmaceutical development. Drugs such as Apremilast and Crisaborole are already in use. Ligands which act as inhibitors of PDE4 and have high binding affinity to the active sites, thereby increasing levels of cAMP in immune cells, are being investigated to treat patients with these conditions. Through computerized molecular docking experiments, a common method used in drug design and discovery, we bound different small molecules from the protein data bank (PDB) to binding sites of the PDE4 enzyme. Using the results of the experiments conducted with AutoDockTools, we were able to determine preferred orientations or poses of the ligands as well as their binding affinity to PDE4. Further study needs to be done on PDE4 inhibitors in order to understand PDE4 regulation and treat conditions impacted by it.
Discovery of potent PDE4 inhibitors
Room A119-2
The phosphodiesterase 4 (PDE4) enzyme, which is responsible for hydrolyzing cAMP in immune cells and the central nervous system, is involved in conditions such as Alzheimer’s disease, schizophrenia, and depression, making it a promising target for pharmaceutical development. Drugs such as Apremilast and Crisaborole are already in use. Ligands which act as inhibitors of PDE4 and have high binding affinity to the active sites, thereby increasing levels of cAMP in immune cells, are being investigated to treat patients with these conditions. Through computerized molecular docking experiments, a common method used in drug design and discovery, we bound different small molecules from the protein data bank (PDB) to binding sites of the PDE4 enzyme. Using the results of the experiments conducted with AutoDockTools, we were able to determine preferred orientations or poses of the ligands as well as their binding affinity to PDE4. Further study needs to be done on PDE4 inhibitors in order to understand PDE4 regulation and treat conditions impacted by it.