This study investigated the phytochemical profile and evaluated the antimicrobial and insecticidal properties of Eucalyptus camaldulensis Dehn. essential oil (EC-EO) from Algeria, using in vitro and in silico approaches. The yield of EC-EO was 0.27%, with gas chromatography-mass spectrometry (GC-MS) revealing spathulenol (58.24%), cryptone (17.22%), and o-cymene (15.53%) as the major compounds. EC-EO exhibited notable antibacterial activity, particularly against Salmonella typhimurium (14 ± 1.00 mm) and Staphylococcus aureus (14.5 ± 0.50 mm). It also showed effective antifungal activity against Penicillium sp. (11.5 ± 0.49 mm), Candida albicans (11.2 ± 0.29 mm), and Aspergillus fumigatus (9.8 ± 0.27 mm). Insecticidal assays against Tribolium castaneum were conducted using contact toxicity, fumigation toxicity, and repellent activity methods. The median lethal concentration (LC50) for contact toxicity was 0.011 μL/insect after 72 h, while the fumigation test had an LC50 of 122.29 μL/L air. Repellent activity tests showed percentage repellency (PR) values exceeding 80% after 6 h. The molecular geometry and electronic properties of the main compounds were studied using density functional theory (DFT) calculations. In addition, the interaction mode and binding affinity of these molecules with three key enzymes involved in antimicrobial activity, DNA gyrase, dihydrofolate reductase (DHFR) and Tyrosyl-tRNA synthetase (TyrRS), were explored by molecular docking.

This investigation aimed to assess the in vitro and in silico biological properties of the ethyl acetate (EtOAc) extract obtained from leaves of Rubus ulmifolius Schott collected in Algeria. The phytochemical screening data disclosed that flavonoids, tannins, coumarins, saponins, and anthocyanins were abundant. High levels of total phenolics, total flavonoids and flavonols (523.25 ± 3.53 µg GAE/mg, 20.41 ± 1.80, and 9.62 ± 0.51 µg QE/mg respectively) were detected. Furthermore, GC-MS analysis was performed to identify low molecular weight compounds. d-(-)-Fructofuranose, gallic acid, caffeic acid, and catechin were detected as main metabolites of the EtOAc extract. The outcomes revealed that the extract exerted a potent antioxidant apt, and ensured significant bacterial growth inhibitory capacity, where the inhibition zone diameters ranged from 20.0 ± 0.5 to 24.5 ± 0.3 mm. These outcomes were confirmed through molecular docking against key bacterial enzymes that revealed significant interactions and binding affinities. d-(-)-Fructofuranose was identified as the most polar and flexible compound. Gallic acid and caffeic acid demonstrated higher unsaturation. Caffeic acid was well absorbed in the blood–brain barrier (BBB) and human intestine. Catechin was well absorbed in CaCO₃, and can act as an inhibitor of CYP1A2. These results highlight how crucial it is to keep looking into natural substances in the quest for more potent and targeted pathology therapies.

Vitex agnus-castus L., a medicinal plant widespread in the Middle East and Europe, is traditionally used to treat various disorders. In this study, extracts from its leaves, collected in Algeria, were evaluated for their antioxidant, enzymatic, and antibacterial activities through in vitro and in silico studies. The hydroalcoholic extract was fractionated using solvents of varying polarity to isolate bioactive compounds with potential biological effects. Notable levels of total phenolics, flavonoids, and flavonols were detected in the dichloromethane (CH₂Cl₂) and ethyl acetate (EtOAc) extracts. NMR and GC-MS were used to identify metabolites in the extracts, which were discussed in relation to their biological activities. Antioxidant assays showed that the EtOAc extract had a remarkable effect, particularly in the DPPH^• free radicals test (IC₅₀ = 15.68 ± 1.51 μg/mL), while enzymatic assays revealed that the dichloromethane extract moderately inhibited butyrylcholinesterase (IC₅₀ = 133.54 ± 1.45 μg/mL). Antibacterial assays showed that the extracts inhibited the growth of Staphylococcus aureus, Bacillus subtilis, and Escherichia coli strains, with the most significant effect observed for the n-hexane extract, especially against S. aureus and B. subtilis (respectively, 22.33 ± 0.47 and 18.33 ± 0.47 mm diameters). These outcomes were validated via molecular docking simulations on three DNA gyrase enzymes: 3G7E (from E. coli), 3G75 (from S. aureus), and 4DDQ (from B. subtilis), revealing that linolenic and palmitic acids, as well as phytol significantly interacted with these enzymes, showing varying binding affinities and suggesting antibacterial potential against the targeted species E. coli and S. aureus. These findings highlight the potential therapeutic use of V. agnus-castus leaves, encouraging further research into their applicability in the development of plant-derived drugs.

This study investigated the phytochemical composition and biological activities of Myrtus communis essential oil (EO) from Algeria, focusing on its antimicrobial, antifungal, and insecticidal properties using in vitro and in silico approaches. Gas chromatography–mass spectrometry (GC-MS) analysis identified myrtenyl acetate (57.58%), 1,8-cineole (17.82%), and α-terpineol (6.82%) as the major constituents. M. communis EO exhibited significant antibacterial activity, particularly against Staphylococcus aureus (13.00 ± 0.70 mm) and Salmonella typhimurium (13.00 ± 1.50 mm), with moderate inhibition of Bacillus subtilis (10 ± 1.00 mm) and Escherichia coli (9.00 ± 0.70 mm), while Pseudomonas aeruginosa showed resistance. The antifungal activity was notable against Fusarium oxysporum (16.50 ± 0.50 mm), Aspergillus fumigatus (11.00 ± 1.00 mm), and Penicillium sp. (9.00 ± 0.60 mm) but ineffective against Aspergillus niger. Insecticidal activity against Tribolium castaneum was evaluated using contact toxicity, fumigation toxicity, and repellent activity assays. The EO demonstrated potent insecticidal effects, with an LC₅₀ value of 0.029 µL/insect for contact toxicity and 162.85 µL/L air for fumigation after 96 h. Additionally, the EO exhibited strong repellent activity, achieving 99.44% repellency at a concentration of 0.23 mg/cm² after 24 h. Density functional theory (DFT) calculations provided insights into the molecular geometry and electronic properties of the key bioactive compounds. Molecular docking studies evaluated their binding affinities to bacterial enzymes (DNA gyrase, dihydrofolate reductase6, and Gyrase B) and insecticidal targets (acetylcholinesterase), revealing strong interactions, particularly for geranyl acetate and methyleugenol. These findings highlight M. communis EO as a promising natural antimicrobial and insecticidal agent, with potential applications in plant protection and biopesticide development.

Background/Objectives: This study evaluated the antifungal, enzyme inhibitory, and anticancer properties of the ethyl acetate (EtOAc) leaves extract of Rubus ulmifolius Schott using in vitro assays and in silico analysis. Methods: Antifungal activity was assessed against five fungal strains by measuring inhibition zones. Enzyme inhibition assays were conducted for acetylcholinesterase (AChE), butyrylcholinesterase (BChE), and urease. Antiproliferative effects were tested against HT-29 colorectal, SK-OV-3 ovarian, and A549 lung cancer cells using the MTT assay. Network pharmacology and molecular docking analyses were performed on major compounds previously identified by GC–MS (gallic acid, caffeic acid, catechin, and fructofuranose) to uncover the potential mechanisms of the plant in colorectal and ovarian cancers. Results: The extract displayed notable antifungal activity, particularly against Penicillium sp., Aspergillus fumigatus, and Candida albicans, with inhibition zones of 22.5 ± 0.7 to 26.8 ± 1.3 mm. Enzyme assays revealed moderate inhibition of AChE (IC₅₀ = 92.94 ± 1.97 µg/mL), weaker activity against BChE (IC₅₀ = 274.93 ± 2.32 µg/mL), and modest inhibition of urease (IC₅₀ = 262.60 ± 1.41 µg/mL). The extract exhibited strong antiproliferative effects against HT-29 and SK-OV-3 cells (IC₅₀ = 2.41 ± 0.13 and 4.63 ± 0.26 µg/mL, respectively), whereas activity against A549 lung cancer cells was limited. Network pharmacology predicted 52 and 44 overlapping target genes between the major compounds and colorectal and ovarian cancers, respectively. Protein–protein interaction networks identified hub genes for each cancer type, with key shared targets including EGFR, ESR1, PTGS2, and STAT3. Molecular docking confirmed favorable binding between these targets and the compounds, particularly catechin, which showed interactions comparable to those of reference inhibitors. Conclusions: These findings suggest that R. ulmifolius may possess multi-target antifungal, neuroprotective, and anticancer potential, warranting further in vitro pharmacological and preclinical validation.

Ziziphus lotus (L.) Lam., an extremophyte shrub native to the Mediterranean basin, yields underexplored fruits as a source of therapeutic agents. This study combined in vitro and in silico approaches to evaluate the antioxidant potential of Z. lotus fruits and predict their potential to inhibit xanthine oxidase (XO), a key enzyme in reactive oxygen species generation and oxidative stress-related pathologies. The ethyl acetate extract from the hydroalcoholic macerate was enriched in total phenolics (281.33 ± 1.5 μg GAE/mg) and flavonoids (127.26 ± 5.89 μg RE/mg) and displayed remarkable effects against the ABTS^•+ radical cation (IC₅₀ = 18.49 ± 1.47 μg/mL) and phenanthroline reducing power (A_0.5 = 8.38 ± 0.69 μg/mL), together with measurable xanthine oxidase inhibition (IC₅₀ = 170.4 ± 5.90 μg/mL). The compounds tentatively identified by full-scan UHPLC-QtoF-HRMS were docked against XO (PDB ID: 3NVY), with phytosphingosine (−8.5 kcal/mol) and rutin (−8.3 kcal/mol) exhibiting the strongest binding affinities, forming favorable predicted interactions with critical catalytic residues, followed by 6‴-feruloylspinosin, 3′,5′-di-C-β-glucopyranosylphloretin and hexadecasphinganine (ranging from −7.8 to −7.6 kcal/mol). Predictive structure–activity relationships were also observed. These results provide insights into the antioxidant potential of Z. lotus phytochemicals and highlight the value of this extremophile plant as sustainable resource for phytotherapy and the management of oxidative stress-related diseases.