Phytochemical profiling and double-target antimicrobial evaluation of Hordeum vulgare L. (Saïda 183 variety seeds): An integrated in vitro and in silico study

This study investigated the phytochemical composition, antimicrobial activity, and possible molecular interactions of the hydromethanolic extract of Hordeum vulgare L. Saïda 183 seeds. Quantitative analysis revealed a total phenolic content of 17.67 ± 0.58 mg of gallic acid equivalents per gram of dry extract and 24.19 ± 1.00 mg of quercetin equivalents per gram of dry extract of total flavonoids. Qualitative phytochemical screening revealed the presence of several bioactive metabolite classes, including polyphenols, tannins, alkaloids, flavonoids, glycosides, terpenoids, and free quinones. The Gas Chromatography-Mass Spectrometry analysis led to the tentative identification of 48 compounds, with tetramethylpyrazine (27.80%), oxirane-2-carboxylic acid ethyl ester (17.34% and 7.76% across two chromatographic peaks), n -hexadecanoic acid (12.07%), 9,12-octadecadienoic acid (Z,Z) (10.74%) as the major constituents. The extract exhibited a selective antimicrobial profile, showing moderate to notable activity against Staphylococcus aureus and Salmonella typhimurium using the agar well diffusion method, with inhibition zones of 24 ± 2.5 mm and 23 ± 1 mm at 100 mg/mL, respectively. In the antifungal assay, the strongest activity was observed against Candida albicans , with an inhibition zone of 20 ± 0.7 mm at 100 mg/mL. Molecular docking simulations were performed against DNA gyrase, dihydrofolate reductase, lanosterol 14-α demethylase, and β-1,3-glucan synthase to explore possible mechanisms underlying the observed antimicrobial effects. The docking results suggested that fatty acids, particularly n -hexadecanoic acid and 9,12-octadecadienoic acid, displayed favorable predicted binding profiles, mainly driven by hydrophobic interactions with key residues in the selected microbial targets. Overall, these findings suggest that H. vulgare L. Saïda 183 seeds possess selective antimicrobial properties that warrant further investigation. Future studies, including minimum inhibitory concentration, minimum bactericidal concentration, and minimum fungicidal concentration, compound isolation, enzymatic inhibition assays, and toxicity evaluation, are required to confirm the biological relevance of these results.