Vitex peduncularis Boosted Anxiolytic, Antidepressant, and Antioxidant Properties in Albino Mice and In Silico Model

The anxiolytic, antidepressant, and antioxidant activities of Vitex peduncularis leaf extracts in methanol (MEVP) were studied through the in vivo, in vitro, and in silico models. The leaves were extracted with methanol and subjected to in vivo anxiolytic and antidepressant screening by using hole-board test (HBT) and forced swimming test (FST) in adult albino mice. Antioxidant activity was screened by using DPPH scavenging assay and total phenolic content (TPC). In silico studies followed by molecular docking analysis and Absorption, Distribution, Metabolism, and Excretion (ADME) properties of several secondary metabolites evaluated with Schrodinger V11.1. In HBT, the oral MEVP treatment (200 and 400 mg kg−1, b.w.) showed dose-dependency, while 400 mg kg−1 exhibited mean head dipping compared to the standard drug, diazepam (1 mg kg−1). Whereas in FST, the highest dose decreased the period of immobility. DPPH scavenging assay (IC50 = 83.72 μg mL−1) and TPC analysis (97.27 ± 8.64 mg GAE g−1) supported the antioxidant effects of MEVP. The secondary metabolites showed promising binding affinities toward the potassium channel, 5-HT1B, and glutathione reductase protein targets in molecular docking analysis. ADME analysis revealed drug-likeness by following Lipinski's rule.