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Neuroinflammation is a key factor in the diagnosis and prognosis of neurodegenerative diseases. Due to the complexity of the human brain, drug development for these diseases pose various obstacles in identifying the correct target protein, locating the receptor’s active site, developing an inhibitor or activator that is highly selective, and ensuring the compound is able to cross the blood brain barrier. Monoamine oxidase B (MAO-B), a metabolic protein in the brain, is one of the key targets to develop drugs for the treatment of Alzheimer’s Disease (AD) and Parkinson’s Disease (PD). Currently there are two common MAO-B inhibitors, Selegiline and Rasagiline, which are used only for relieving the symptoms of PD not the cause, which signifies the necessity for designing of new and potent MAO-inhibitor drug molecules. Fluorine plays an important role in the development of drug molecules in various diseases due to its high electronegativity and small size. In this computational research project, we aim to develop fluorinated compounds that exhibit better binding affinity (lower Ki) than Rasagiline using molecular docking. Early results indicated that the derivative substituted with carbonyl trifluoride and sulfonamide showed better binding affinity (837.9 nM) compared to the existing MAO-B inhibitor Rasagiline (28.5 μM). The lead fluorinated compounds will be pursued further for synthesis in our lab. This research is made possible by the University of South Dakota’s Department of Chemistry and The Center for Fluorinated Functional Materials.

First Advisor

Haoran Sun

Second Advisor

Anjaneyulu Putta

Research Area