Ferulic Acid- and Quercetin-based Extracts Enhanced Neuropharmacological Potential in Swiss Albino Mice: Molecular Dynamics Simulation,mMolecular Docking, ADMET, and Biological Investigation

Introduction:: Neurological disorders impair cognitive, emotional, and behavioural functions, leading to a reduced quality of life. Due to the limitations of conventional therapies, the present study aimed to develop and evaluate a polyherbal formulation containing Foeniculum vulgare, Emblica officinalis, and Ocimum sanctum for its neuroprotective and anxiolytic potential. Methods:: A hydroalcoholic extract of the selected plants was combined in a 3:1:3 ratio to prepare a polyherbal formulation. Phytochemical analysis using Thin Layer Chromatography (TLC) and High-Performance Thin-Layer Chromatography (HPTLC) confirmed the presence of ferulic acid and quercetin as major constituents. Computational approaches, including molecular docking and molecular dynamics simulations, were employed to evaluate the interaction of these compounds with GABA receptors. ADME profiling was conducted to assess pharmacokinetic suitability, and in vivo studies on Swiss albino mice were performed to determine anxiolytic and antistress activities, along with acute toxicity evaluation. Results:: The formulation showed strong binding affinity of ferulic acid and quercetin to GABA receptor sites, comparable to diazepam. ADME analysis revealed favourable pharmacokinetic and drug-likeness properties. In vivo behavioural studies demonstrated significant anxiolytic and antistress effects (p < 0.05) without any observable signs of acute toxicity. Discussion:: The results indicate that the synergistic interaction of bioactive compounds enhances GABAergic modulation, contributing to the observed neuroprotective and anxiolytic effects. These findings align with previous reports on the neuroactive potential of flavonoid-rich herbal extracts, supporting the therapeutic relevance of polyherbal formulations in neuropharmacology. Conclusion:: The developed polyherbal formulation demonstrated promising neuroprotective, anxiolytic, and antistress effects through GABAergic modulation, supported by both computational and experimental evidence. It may serve as a safe, natural, and effective alternative for managing neurological disorders.