The loss of the dopamine transport protein has been associated with Parkinson’s disease. It is unknown if this loss is a cause or effect of Parkinson’s. Small molecules, labeled with rhenium, a γ-emitter, can be used to image levels of this protein. Computational chemistry has been utilized to determine if the target is a viable candidate for synthesis. In this research, the geometry of the proposed target is compared with cocaine to determine if it will interact with the protein. Using TD-DFT, optimized geometries of (-)-cocaine; a pyridine-based, carboxylic acid methyl ester ligand bonded to a rhenium(I) tricarbonyl core; and a 3-quinuclidinol and pyridine 2-carbaldehyde-based ligand bonded to the same rhenium core were obtained, as well as electron density difference maps of these structures. The interactions of the above three substrates with the binding pocket of dopamine transporter protein was studied using classical approximations to compare the effectiveness of the target and its ability to bind similarly to (-)-cocaine.

Binding of rhenium(I) tricarbonyl-labeled cocaine-like compounds to the dopamine transporter protein

2019 Spring National Meeting

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