2024 Student Research Conference:
37th Annual Student Research Conference

Developing Novel Inhibitors for Striatal Enriched Tyrosine Phosphatase (STEP) Using Computational Methods

Dagmawit W. Kebede
Dr. Bill R. Miller, Faculty Mentor

Striatal Enriched Tyrosine Phosphatase (STEP) is a brain-specific enzyme that modulates key signaling molecules involved in synaptic plasticity and neuronal function. It is implicated in the pathophysiology of Alzheimer's disease, Schizophrenia, Fragile X Syndrome, and Epilepsy. Given STEP's critical role in brain function and its association with disease states, identifying effective inhibitors could significantly advance therapeutic options. This study uses Auto Dock Vina molecular docking software and Amber molecular dynamics software package to analyze potential drug ligands, focusing on their binding affinity and specificity towards STEP. Molecular Docking is used to predict the binding orientation and affinity of small molecules obtained from the ZINC database. Following this, Molecular Dynamics simulations will allow us to study the interactions between the docked potential drugs and the protein using classical physics. This approach will enhance STEP inhibitor precision, targeting economically viable, effective treatments for brain disorders, and improving patient outcomes.

Keywords: Striatal Enriched Tyrosine Phosphatase (STEP), Molecular Docking, molecular dynamic, Neurological disorders, drug ligands

Topic(s):Biochemistry and Molecular Biology

Presentation Type: Oral Presentation

Session: 207-1
Location: MG 1000
Time: 10:30

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