DETERMINATION OF THE INHIBITION SITES OF DEOXY HBS

University Of Illinois At Chicago, Chicago IL

Investigators

Linked publications & trials

Abstract

The long term objective of this project is to design a new inhibitor for sickle cell hemoglobin that may lead to an alternative treatment for suppressing the symptoms of the sickle cell disease. Specifically, beginning with a number of potent inhibitors, locate the binding site(s) on the sickle hemoglobin, analyze the interactions, and identify how the polymerization can be disrupted. Molecular docking of the ligands in the most probable binding sites and evaluating the energies will allow a "score" to be given for each site, and allow a ranking of each site. Locating a crucial binding site for an inhibitor will lead to the screening of large databases for other potential candidates. Many of the binding sites appear to be located near the lateral acceptor pocket. However, the axial contact sites within a strand will also be examined for determining the role the axial region plays in stabilizing the polymer fiber. Electrostatics, solvation models, and molecular docking calculations will be used to accomplish this task.