Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation of Mucuna pruriens for Parkinson's Disease Treatment

Introduction: Parkinson's Disease (PD) is a common neurodegenerative disorder with limited treatment options. Thus, there's a need for new therapies. Mucuna pruriens (MP) seeds are used in traditional treatments for PD, but their mechanisms are not well understood. This research uses in silico methods to explore MP's pharmacological effects as a potential PD treatment. Methods: We registered the active ingredients in MP and their targets, then analyzed genes related to Parkinson's Disease (PD). This led to the creation of a Protein-Protein Interaction (PPI) network. We examined the binding interactions between hub proteins and compounds using molecular docking and confirmed the results with molecular dynamics analysis. Results: We revealed sixteen substances in MP seeds that target 113 therapeutic points in PD. The proteins identified in the enrichment analysis regulate actin, endocytosis, and various other cellular processes. Ultimately, we identified eleven hub proteins (TP53, AKT1, MAPK8, ESR1, MAPK3, BCL2, HSP90AA1, PRKACA, CASP3, EGFR, and IL6) that interact with the sixteen active compounds, a finding confirmed by molecular docking and molecular dynamics. Discussion: The identified hub proteins are key therapeutic targets that regulate crucial processes in Parkinson's disease, highlighting the neuroprotective potential of bioactive compounds in MP seeds. These findings justify further experimental studies to confirm their therapeutic potential in treating Parkinson's disease. Conclusion: Our findings suggest that, in addition to L-DOPA, other compounds in MP seeds may act synergistically to produce antiparkinsonian effects.