In Silico and In Vitro Evaluation of Antioxidant Potential of Edaravone Targeting Multiple Neuroprotective Enzymes

Edaravone is a clinically approved free radical scavenger widely used for the
management of oxidative stress-mediated neurological disorders. The
present study aimed to investigate the antioxidant and neuroprotective
potential of edaravone using an integrated in silico molecular docking and in
vitro antioxidant evaluation approach. Molecular docking was performed
against key enzymes and proteins associated with oxidative stress, apoptosis,
and neurodegeneration, including Kelch-like ECH-associated protein-1
(Keap1), superoxide dismutase (SOD), glutathione-related enzymes, B-cell
lymphoma-2 (Bcl-2), Aryl hydrocarbon receptor (AHR), amyloid-β, tau
protein, acetylcholinesterase (AChE), monoamine oxidase-A and -B
(MAO-A/MAO-B), β-secretase-1 (BACE-1), and glycogen synthase kinase-3β
(GSK-3β). Docking was carried out using PyRx (AutoDock Vina), and
interactions were visualized using BIOVIA Discovery Studio. In vitro
antioxidant activity was assessed using DPPH radical scavenging, hydrogen
peroxide scavenging, and reducing power assays. Docking analysis revealed
favorable binding affinities and stable interactions of edaravone with all
selected targets, while in vitro results confirmed significant
concentration-dependent antioxidant activity.