Biogenic amine transporters (BATs) are membrane proteins that are used to assist the movement of the biogenic amines (such as serotonin, dopamine, and norepinephrine) across the membrane. BATs are crucial targets for a variety of diseases. Parkinson’s disease is characterized by a lack of dopamine to multiple areas of the brain which makes the BAT for dopamine important. Understanding how a particular molecule interacts with the BAT binding site can help further refine drug development for Parkinson’s disease and other disorders. In this work we examine the function of the transporter at the binding site by studying the engineered protein LeuBAT. A crystal structure of the LeuBAT active site in complex with (R)-fluoxetine was isolated from the Protein Data Bank. LeuBAT has an outward facing structure which allows drugs to not only bind inside the structure, but to also interact with the rest of the binding site surrounding the inside pocket. The structure of several ligands bound in the LeuBAT active site was optimized using M062X/6-31G with implicit solvent and relaxed amino acid side chains. The interaction of these various ligands with the LeuBAT active site was calculated using MO62X/6-311+G*. These calculations show that the molecules in the LP series are stronger inhibitors in the LeuBAT binding site than (R)-fluoxetine. Molecules from the DP and CM series are currently being tested as well.

DFT study of ligand binding in biogenic amine transporters

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.