Modeling computational studies of modified drug molecules binding to the LRRK2 protein in the treatment of Parkinson’s disease

Parkinson’s disease is a neurodegenerative and progressive disease of the central nervous system. It affects more than 10 million patients worldwide and the symptoms allow for little to no control for movement. These symptoms appear because the chemical messenger dopamine is being made in small quantities from impaired cells. However, the disease often forms when there is a mutation in the LRRK2 gene, as the functions of the protein become abnormal. The IC50 value is essential information about molecules because it measures their effectiveness. The goal of this research was to design molecules with a lower IC50 value. This was first done by modeling molecules on the molecular modeling program, Gaussian 09. Modifications were made to molecules that were said to bind to the LRRK2 protein. Modifications ranged from adding a single atom or replacing atoms with groups. After running these molecules on the program, the total energy was found. Using the equation found from the correlation between 1/IC50 and the total energy, the IC50 value was predicted for each of the modified molecules. Many of the modified molecules portrayed a positive percent difference between the original IC50 value and the new one. This saves both time and money because the molecules with lower IC50 values can be made, preserving the resources. After creating the molecule with a low IC50 value, further experimental procedures can be taken; this is a large step in assisting researchers to reach a potential treatment because it is more efficient.