37th Annual Student Research Conference
Early study and discovery of Hematopoietic Protein Tyrosine Phosphatase (He-PTP) Inhibitors Using Computational Chemistry
Alex L. Kepes
Dr. Bill R. Miller, Faculty Mentor
Overexpression of the protein Hematopoietic protein tyrosine phosphatase (He-PTP) is correlated with Acute Myeloid Leukemia (AML), a common form of cancer with a five-year survival rate under 30%. He-PTP dephosphorylates a T-cell signaling site, rendering it inactive. He-PTP contains a catalytic cysteine and a WPD loop that regulates access to the active site. The WPD loop can be targeted by an allosteric inhibitor that could lead to a decrease in the amount of defective T-cells, thus lowering the harm done by AML. Through the use of computational methods, such as molecular docking and molecular dynamics, the process of finding an effective inhibitor can be expedited and more financially viable. The binding efficiency of FDA-approved drugs to He-PTP can be modeled using these methods, providing a control to compare with the efficacy of the new proposed inhibitors. Finding an He-PTP inhibitor may lead to a novel treatment for AML.
Keywords: Computational Chemistry, Hematopoietic Protein Tyrosine Phosphatase, He-PTP, Acute Myeloid Leukemia , AML, Allosteric Inhibitor
Topic(s):Chemistry
Biology
Presentation Type: Oral Presentation
Session: 106-4
Location: MG 2001
Time: 10:00