Anethum graveolens is an aromatic plant traditionally used as an antispasmodic and carminative. The objective of this study is to analyze the chemical composition of the essential oils and extracts obtained from seeds gathered in Errachidia, southern Morocco. Additionally, the antioxidant and antimicrobial properties of these oils and extracts will be evaluated. GC-MS analysis of the EO isolated by hydrodistillation revealed that its main compounds were E-anethole (38.13%), estragole (29.32%), fenchone (17.21%), and α-pinene (7.37%). The phenolic components were extracted using the methods of decoction and Soxhlet. The assay of the phenolic compounds showed that A. graveolens seeds contained considerable amounts of polyphenols, flavonoids, and condensed tannins, with variable levels depending on the extract analyzed. HPLC/UV-ESI-MS analyses performed on the decoction revealed a structural diversity of the molecules present in this extract, the most important of which were umbelliferone (12.35%), 3-hydroxyflavone (11.23%), rosmanol (8.95%), biotin (8.36%), emmotin H (4.91%), and coumarin (4.21%). The antioxidant activity, as determined by three techniques (DPPH•, FRAP, and CAT), demonstrated that the essential oils (EOs) and extracts had a potent capacity to counteract detrimental free radicals, control the generation of reactive oxygen species, and mitigate oxidative damages. The antimicrobial activity of the Eos and extracts was carried out in a liquid medium against five strains (E. cloacae, K. pneumoniae, E. coli, S. aureus, and S. epidermidis) and four candidiasis (C. albicans, C. dubliniensis, C. tropicalis, and C. parapsilosis) and Aspergillus niger. The results showed the effectiveness of the EOs compared to the aqueous, ethanolic, and decoction extracts against most of the microorganisms tested. In addition, the ethanolic extract showed antifungal activity that was distinguished from that of the other extracts. The antimicrobial efficacy of the essential oils under study can primarily be attributed to the synergistic interactions among its three principal constituents (E-anethole, estragole, and fenchone). Furthermore, molecular docking and molecular dynamics simulation results reveal significant interactions and stability between the selected bioactive compounds and different target proteins involved in antimicrobial and antioxidant activities. Compounds like 3-hydroxyflavone, emmotin H, trans-caftaric acid, methyl rosmarinate, 1-caffeoyl-beta-D-glucose, and kaempferol exhibited better binding energies with the explored proteins, indicating their potential as antimicrobial and antioxidant agents. Finally, our findings emphasize the significance of A. graveolens seeds as a promising reservoir of advantageous health compounds that can serve as organic substitutes for the presently employed synthetic preservatives.

This study on Foeniculum vulgare Mill., derived from seeds collected in Meknes (Morocco), evaluates in vitro and in silico the therapeutic potential of its extracts and essential oil through a comprehensive analysis of its phytochemical composition, as well as its antioxidant and antimicrobial activities. Aqueous extracts (E0), hydroethanolic extract (E1) obtained via Soxhlet, decoction (E2), and essential oil (EO) obtained through hydrodistillation were analyzed using HPLC/UV-ESI-MS and GC-MS, revealing a richness in phenolic and terpenic compounds. The quantification of total polyphenols, flavonoids, and tannins in aqueous and organic extracts was performed using spectrophotometric methods. Antioxidant activity was assessed through three methods: DPPH, FRAP, and Total Antioxidant Capacity (TAC). The antimicrobial activity of the essential oil and decoction was evaluated by microdilution in microplate assays. The aqueux extract was dominated by butyl ferulate (14.33%), while hydroethanolic extract contained chlorogenic acid (14.79%) and quercetin-3-glucuronide (13%). The extract (E₂) was characterized by dihydrocaffeic acid (11.25%) and 3-O-caffeoylshikimic acid (11.08%), whereas the EO was primarily composed of fenchone (24.72%), trans-anethole (22.22%), and limonene (20.48%). Antioxidant assays (DPPH/FRAP/TAC) demonstrated decreasing efficacy as follows: EO exhibited the highest efficiency (IC₅₀ = 51.45 μg/mL), followed by E₁ (93.71 μg/mL), E₀ (212.86 μg/mL), and E₂ (397.41 μg/mL), confirming a correlation between phenolic composition and antioxidant activity. Furthermore, antimicrobial tests highlighted a pronounced fungicidal effect against Candida albicans (MIC = 3.13 mg/mL) and Aspergillus niger (6.25 mg/mL), contrasting with a more moderate inhibition of Escherichia coli and Staphylococcus aureus. Molecular docking simulations identified stable interactions between chlorogenic acid, quercetin-3-glucuronide, and microbial proteases, suggesting a synergistic inhibitory mechanism. This research validates the potential of F. vulgare as a source of bioactive molecules with promising applications in phytotherapy for managing oxidative stress and fungal infections, while emphasizing the need for clinical studies to confirm these effects in vivo.

Background: Teucrium capitatum L., a member of the Lamiaceae family, is widely used in traditional medicine for its therapeutic properties. This study aims to analyze the chemical composition of its essential oil and extracts, evaluate their antimicrobial and antioxidant activities, and investigate the interactions of their bioactive compounds with biological targets using in silico methods to better understand their mechanisms of action. Methods: Essential oil was extracted via hydrodistillation from leaves collected in Morocco, while phenolic compounds were obtained through Soxhlet and decoction extraction methods. Gas chromatography-mass spectrometry (GC-MS) was used for chemical profiling. Antimicrobial and antioxidant activities were assessed using standard methods, including DPPH, FRAP, and TAC assays. Molecular docking was conducted to explore interactions between major constituents and biological targets. Results: GC-MS analysis revealed significant bioactive components in the essential oil, such as β-pinene (24.5%), α-cadinol (17.02%), and shyobunol (12.13%). Extracts (hydro-ethanolic, hydro-methanolic, and aqueous via decoction) were rich in poliumoside (27.74%) and cirsimaritin (28.22%). The essential oil and extracts showed significant antimicrobial activity, particularly against Staphylococcus aureus, Escherichia coli, Candida albicans, and Aspergillus niger. Antioxidant assays confirmed strong activity. Molecular docking results supported strong interactions of major compounds with key biological targets. Conclusions: The high presence of phenolic and flavonoid compounds in Teucrium capitatum extracts contributes to their strong antimicrobial and antioxidant properties, supporting their potential for development as natural therapeutic agents.