Importance of Studying the Presence of Zinc Metal in the Structure of Glutamate Carboxypeptidase II (PSMA) : A Molecular Dynamics Study
Paper ID : 1099-ICNS
Zahra Nikfarjam1, Saeed Amini Komeijani1, Omid Bavi *2
1Department of Physical & Computational Chemistry, Chemistry and Chemical Engineering Research Centre of Iran, Tehran, 1496813151, Iran
2Department of Mechanical and Aerospace Engineering, Shiraz University of Technology, Shiraz, 71557-13876, Iran
Prostate membrane-specific antigen is highly visible in cancer cells. It acts as glutamate in the form of small molecules as a substrate. One of the major inhibitors of this receptor is urea-based inhibitors. In molecular dynamics simulation studies, one of the main objectives is to investigate the obtained crystal structures and to compare the results of computational methods with experimental data. However, use of MM/PBSA method approaches to estimate the free energy of the binding of small ligands and inhibitors to biological macromolecules like PSMA by using this computational method can also show the effect of ZINC metals on the ligand binding affinity check the amount of free energy that obtained with the experimental data. Considering the structure of the PSMA as a zinc-dependent receptor in the presence of a urea-base ligand and research on the presence or absence of zinc during the simulation has been one of the major issues in studies of metalloprotein and their Molecular Dynamic simulations.
“PSMA”, “Metalloprotein”, “Docking”, “Molecular Dynamic”, “MM/PBSA” “Glutamate Carboxy-peptidase II”.
Status : Abstract Accepted (Poster Presentation)