Antifungal, Antibacterial, and Antioxidant Potential of Glycyrrhiza glabra L. Root Extracts: A Computational Approach via Molecular Docking and Toxicity Prediction

ABSTRACT

This study investigated the antioxidant potential of solvent fractions of Glycyrrhiza glabra roots and evaluated the antibacterial and antifungal activities of the crude hydroalcoholic (Hyd‐Alch) extract, supported by molecular docking and in silico toxicity predictions. The ethyl acetate (EtOAc) fraction exhibited the highest flavonoid (92.77 mg QE/g extract) and phenolic contents (88.36 mg GAE/g extract). It showed remarkable DPPH radical‐scavenging activity (IC ₅₀ = 7.436 µg/mL), comparable to ascorbic acid (6.00 µg/mL), while the hydroalcoholic extract showed the strongest ferric reducing power (IC ₅₀ = 4.406 µg/mL) compared with the standard (1.691 µg/mL). The chloroform (CHCl ₃ ) fraction showed the highest total antioxidant capacity (128.8 mg AAE/g extract). The crude hydroalcoholic extract exhibited broad‐spectrum antimicrobial activity, with inhibition zones of 17 mm against Salmonella enterica and 19 mm against Trichophyton rubrum . Representative phytochemicals reported for G. glabra were subjected to molecular docking against IκB kinase beta (4KIK), penicillin‐binding protein 1A (3UDI), and xanthine oxidase (3NRZ). The docking results revealed favorable binding affinities and plausible mechanistic insights into the observed activities. ProTox‐II predictions indicated compound‐dependent toxicity profiles requiring further experimental validation. Overall, these findings highlight G. glabra roots as a promising source of multifunctional bioactive metabolites and support integrating experimental and computational approaches in pharmacological investigations.