Exploring the Neuropharmacological Potential of Ligustrum sinense Relevant to Parkinson's Disease: In Vivo and In Silico Study

ABSTRACT Medicinal plants are valuable sources of bioactive compounds with potential applications in neurodegenerative disorders. This study investigated the antioxidant, neuropharmacological, and monoamine oxidase (MAO) inhibitory activities of Ligustrum sinense ( L. sinense ) leaf extract through in vitro, in vivo, and in silico approaches. Antioxidant activity assessed by the DPPH assay demonstrated moderate free radical scavenging capacity (IC 50 = 73.56 ± 2.18 µg/mL) compared with l ‐ascorbic acid (IC 50 = 7.29 ± 2.86 µg/mL). Behavioral evaluations using the open field, hole cross, elevated plus maze, and hole board tests revealed no significant sedative effects at 200 and 400 mg/kg, while dose‐dependent anxiolytic‐like activity was observed through increased exploratory and head‐dipping behaviors. Computational analyses, including molecular docking, ADMET profiling, PASS prediction, and molecular dynamics (MD) simulations, identified several phytocompounds with notable affinity toward MAO‐A and MAO‐B, key therapeutic targets in Parkinson's disease (PD). CID‐91697556 exhibited the strongest interaction with MAO‐B (−10.478 kcal/mol), whereas CID‐519540 showed dual inhibitory potential against MAO‐A (−6.901 kcal/mol) and MAO‐B (−8.978 kcal/mol). These compounds demonstrated favorable pharmacokinetic properties and stable protein–ligand interactions. Collectively, L. sinense shows promising neuropharmacological potential and may represent a natural source for future PD‐related drug discovery, warranting further experimental validation and bioactive compound isolation.