A Comprehensive Evaluation of the Neuropharmacological Potential of Methanolic Leaf Extract of Acanthus ebracteatus (Vahl.) Using Experimental and In Silico Approaches

This study was undertaken to assess the antioxidant and neuropharmacological potentials of the methanol leaf extract of Acanthus ebracteatus (MAEL) through experimental and in silico methods. The phytochemical screening (PS) and GC–MS (gas chromatography–mass spectrometry) identified 28 phytochemicals with different classes in nature in MAEL. The MAEL revealed better antioxidant activity through various in vitro antioxidant assays. Additionally, in the tail suspension test (TST) and forced swimming test (FST), a dose-dependent reduction in immobility time was observed indicating antidepressant activity. In the elevated plus maze test (EPM), MAEL led to increased time spent and more entries in the open arms. At the same time, the hole board test (HBT) demonstrated an increase in head dipping compared to the control, both indicating anxiolytic activity. Moreover, a dose-dependent reduction in locomotor activities was observed in both the open field test (OFT) and hole cross test (HCT). Molecular docking showed better binding affinities of two compounds, CID-518982 and CID-236641. ADME/T analysis revealed good drug likeliness with no toxicity. Finally, the simulation demonstrated better structural stability with no significant fluctuations of the compounds with the selected receptors. In this study, compounds CID-518982 and CID-236641 might serve as drug candidates for treating anxiety and depression.