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Computational methods like molecular docking, pharmacokinetic study, molecular dynamic (MD) simulation and Molecular Mechanics‐Poisson‐Boltzmann Surface Area (MM‐PBSA) were used to investigate the ability of Glycyrrhiza glabra phytoconstituents to modulate the activity of GABA‐A receptor. The docking studies suggested that both Kanzonol U and Glabrol, have shown superior binding abilities, as evident by their binding energies of −11.8 and −11.4 kcal/mol, respectively, as compared to diazepam (−10.0 kcal/mol), which is an allosteric modulator of GABA‐A. Only nine constituents were identified as the blood‐brain barrier permeants in the SwissADME investigation, with binding energy≤−10.0 kcal/mol. The docking results were further strengthened by MD simulation which showed that the Kanzonol U and Glabrol complex displayed good conformational stability with an average RMSD of 0.20 nm. Additionally, MM‐PBSA outcomes revealed that these phytochemicals as the most potent GABA‐A modulators. All these investigations suggest that the phytochemicals Kanzonol U and Glabrol may produce a promising antiepileptic effect. [ABSTRACT FROM AUTHOR]