Our current research explores the synthesis, metabolism, and excretion of novel catecholamines which could serve as drugs in the dopaminergic pathway. By studying all of the enzymes involved in the dopaminergic pathway, we can paint a comprehensive picture of how these catecholamines will behave in our bodies which will help us find novel drugs that could treat conditions such as Parkinson’s disease. Computational models of dopaminergic analogs were used to examine the substrates’ binding in the enzymatic active sites. The binding of a ligand to an enzyme not only involves the interaction between the ligand and the enzyme but also the energy lost or gained by desolvation of the ligand. Desolvation of dopaminergic derivatives was examined using a series of hydration shells that increase in size and was examined using many different suites of ligands. The desolvation energies were calculated using M062X with the aug-cc-pvdz, cc-pvdz, cc-pvtz, and the cc-pvqz basis sets. The less accurate basis set of cc-pvdz showed more favorable energies when compared the cc-pvtz basis set which often had positive desolvation energies. The cc-pvqz basis set seems to follow the trend of the cc-pvtz basis set. This information will be combined with prior research done on ligand/enzyme interaction in order to get a more comprehensive understanding of ligand binding in this system.<br/> <br/> <br/>

DFT analysis of water clusters, dopaminergic derivatives, and their desolvation energies

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.