Abstract
Parkinson's disease (PD) is a progressive neurodegenerative disorder that features oxidative stress, dopaminergic neuronal degeneration and dysfunction in dopaminergic metabolism. The therapeutic relevance of Mucuna pruriens has been known for a certain period of time in PD. However, there is need of detailed and in-depth studies that involve phytochemical profiling, antioxidant activity, pharmacokinetic assessment, and molecular interaction via in silico. The present study reports the exploration of phytochemistry and computational insights based on Mucuna pruriens' neuro-protective potential. Preliminary visual confirmation of the metabolites assured aqueous extract to contain phenolics, saponins, flavonoids, tannins, catechol, and terpenoids in higher concentration. GC-MS analysis of 5 extracts reported 33 tentative compounds. Catechol, 4-methyl catechol, maltol, pyrogallol, and n-hexadecanoic acid were found to be BBB permeable and pharmacokinetic properties in ADMET. Molecular docking analysis showed favorable ligand-protein interactions with Parkinson's disease-related targets. It includes matrix metalloproteinase-9 (MMP-9) (- 5.012 kcal/mol), adenosine A2A receptor (- 5.026 kcal/mol), and catechol-O-methyltransferase (COMT) (- 5.126 kcal/mol). Catechol exhibits the highest binding affinity toward COMT. Furthermore, molecular dynamics simulations of the catechol-COMT complex (100 ns) demonstrated stable protein-ligand interactions. It showcases a favorable binding conformation throughout the simulation and supports the stability of the docked complex. The antioxidant potential of the extracts was further confirmed by DPPH, ABTS, and FRAP assays. The aqueous extract showed significant free radical scavenging activity, with 84.75% inhibition of DPPH. These findings demonstrate that Mucuna pruriens is a rich source of bioactive phytochemicals with significant antioxidant activity and promising neuroprotective potential. The identified metabolites may help regulate dopaminergic pathway. Further in vitro and in vivo investigations may also reveal their capability in managing PD and related neurodegenerative disorders.Supplementary information
The online version contains supplementary material available at https://doi.org/10.1007/s40203-026-00751-z.