In Silico Evaluation of Molecular Interactions for Parkinson’s Disease Drug Discovery
DOI:
https://doi.org/10.22399/ijcesen.5202Keywords:
Parkinson, Enzyme, Passiflora incarnata, Flavonoids, Molecular dockingAbstract
Monoamine oxidase B (MAO-B) and Catechol-O-methyltransferase (COMT) inhibitors are crucial for the treatment of Parkinson’s disease (PD). Inhibition of these enzymes involves both natural and synthetic compounds. Passiflora incarnata serves as a significant source of natural bioactive molecules, primarily flavonoids (including Apigenin, Luteolin, Myricetin, Orientin, Quercetin, Kaempferol, Vitexin, Isovitexin, and Isoorientin) and alkaloids (such as Harman, Harmine, Harmol, Harmaline, Harmalol, 8-hydroxy Harmine, and Harmine N-oxide). Synthetic options include inhibitors such as Rasagiline, Selegiline, and Safinamide (targeting MAO-B), as well as Entacapone, Tolcapone, and Opicapone (targeting COMT).In this study, molecular docking was employed to identify ligands with optimal interaction energies for each enzyme and to characterize binding affinities, thereby aiding the potential design of new inhibitors. The docking analysis of natural compounds revealed that flavonoids exhibited the strongest affinities and consistent interaction patterns; notably, Myricetin demonstrated the most effective binding to both MAO-B and COMT. Among the synthetic compounds, Safinamide displayed the highest affinity for MAO-B, while Opicapone showed the highest affinity for COMT. These findings highlight the potential of both natural and synthetic inhibitors in reducing enzyme activity associated with PD, providing valuable insights for the development of more effective therapeutic agents.
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