Mohamed Chebaibi

Ylang-ylang essential oil (YEO), obtained from Cananga odorata, contains chemically diverse constituents with potential anticancer activity that warrants further investigation. This study investigated the anti-breast-cancer potential of YEO through an integrated experimental and computational approach. The essential oil was chemically characterized by gas chromatography–mass spectrometry, and its in vitro cytotoxic activity was evaluated against ER-positive MCF-7 and triple-negative MDA-MB-231 and MDA-MB-436 breast-cancer cell lines using the MTT assay. Peripheral blood mononuclear cells were included as a preliminary model for assessing cytotoxic selectivity toward non-tumoral cells. To generate hypotheses concerning possible molecular interactions, identified constituents were evaluated against three breast-cancer-relevant targets: estrogen receptor alpha (ER-α), epidermal growth factor receptor (EGFR), and poly(ADP-ribose) polymerase 1 (PARP1). The computational workflow included a structural confidence assessment based on AlphaFold 2, together with CNN-assisted Gnina docking, Glide docking, and in silico ADMET profiling. The in vitro experiments showed that YEO had biological activity against breast-cancer cells, and the computational analyses showed that the ligand profiles were dependent on the target. Gnina identified trans-geranylgeraniol, farnesyl-decanoate and linalool as the top candidates for ER-α, EGFR and PARP1, respectively, while Glide pointed out δ-cadinene for ER-α, benzyl salicylate for EGFR and benzyl benzoate for PARP1. Both benzyl benzoate and α-cadinol also had potentially favorable multi-target binding profiles. The ADMET analysis found that several components had acceptable drug-likeness, but the high lipophilicity of some sesquiterpenes might limit their pharmacokinetic behavior. Overall, the results support the prioritization of selected YEO constituents as candidates for further investigation of potential multi-target anticancer activity. Nevertheless, the docking results remain predictive and do not demonstrate direct target inhibition or molecular synergy. Further biochemical, mechanistic, pharmacokinetic, and in vivo studies are needed to evaluate the biological relevance and translational potential of the prioritized constituents.

Aim of the Study: The aim of this study was to characterize the volatile phytochemical composition of Cannabis sativa L. essential oil (CSEO) and evaluate its in vitro inhibitory activity against selected digestive enzymes and its antiglycation activity. Molecular docking and ADMET analyses were additionally performed to explore the possible interactions and predicted pharmacokinetic properties of the major identified constituents. Materials and Methods: The chemical composition of CSEO was characterized by Gas Chromatography–Mass Spectrometry (GC-MS). Its in vitro inhibitory activity was evaluated against α-amylase, α-glucosidase, and pancreatic lipase, while its antiglycation activity was assessed by monitoring the formation of glycation products at different stages of the glycation process. Molecular docking simulations were performed to investigate the potential interactions of major identified terpenes with the active sites of the investigated enzymes. In addition, ADME analysis was conducted to predict selected pharmacokinetic and drug-likeness properties of the major constituents. Results: gc-ms analysis revealed a complex terpenoid profile, with β-caryophyllene as the major constituent, followed by selina-3,7(11)-diene (8.00%), cubenol (6.62%), γ-eudesmol (6.57%), epiglobulol (6.04%), and valencene (5.80%). CSEO showed significant in vitro inhibitory activity against α-amylase, α-glucosidase, and pancreatic lipase. The essential oil also exhibited antiglycation activity, with inhibition observed at different stages of glycation-product formation. Molecular docking analysis indicated that several major sesquiterpenes could interact with the investigated enzyme targets through different binding interactions. ADME analysis provided predicted pharmacokinetic and drug-likeness profiles for the major constituents. Conclusions: The findings demonstrate that Cannabis sativa L. essential oil possesses in vitro digestive-enzyme inhibitory and antiglycation activities. The docking results provide molecular-level insights into possible interactions between major essential-oil constituents and the investigated enzyme targets. These findings support further investigation of CSEO and its major constituents using appropriate in vivo and mechanistic studies to determine their biological relevance and potential applications.

Background: Moroccans employ Eucalyptus globulus Labill., a medicinal herb, to cure a variety of ailments. This research aimed to evaluate the chemical constituents of Eucalyptus globulus essential oil (EGEO) to determine their composition and potential use as hemolytic, antioxidant, and antimicrobial agents. Methods: GC analysis was utilized to determine the composition of EGEO harvested in the province of Meknes. Using the disk diffusion technique, MIC, MBC, and MFC tests, antibacterial and antifungal activity were assessed against pathogenic microorganisms. DPPH, TAC, and FRAP experiments were used to evaluate the antioxidant potential of EGEO and Eucalyptol. The main chemical binding affinities were predicted by Molecular Docking analysis. GraphPad Prism (v8) was used to evaluate these findings using a Tukey and ANOVA analysis. Results: GC-MS revealed 27 components, including Eucalyptol (1,8-Cineole) (55.07%). Hemolysis recorded the greatest value, 8.16 ± 0.13. Staphylococcus aureus had the highest MIC values (1.25 mg/mL). Bacillus subtilis had a 65 mm inhibitory zone. The fungicidal effectiveness of EGEO and its major component varies according to the studied fungus strain. In terms of antioxidant characteristics, DPPH radical inhibition revealed that 1,8-Cineole has a higher IC₅₀ (4.7 ± 0.5 µg/mL). The Total Antioxidant Capacity was 22 ± 0.02 mg AAE/g. FRAP analysis showed that Eucalyptol is more potent than EGEO. Conclusion: Antimicrobial and antioxidant studies support the use of EGEO and eucalyptol in traditional and therapeutic medicine, and show their numerous possible uses as natural preservatives for perfumes and foods, as well as anticancer agents due to their hemolytic capacity.

Essential oils (EOs) derived from medicinal plants represent a rich reservoir of bioactive natural products with therapeutic value across infectious diseases, cancer, and vector‐borne illnesses. Convolvulus trabutianus ( C. tarbutianus ) is an endemic North‐African species whose pharmacological potential has remained largely unexplored. The essential oil of C. trabutianus (EoCt) was obtained by hydrodistillation and characterized by GC–MS, identifying 65 compounds with β‐Thujone (13.98%) as the major constituent. EoCt showed anti‐proliferative activity against HepG2 cells (IC ₅₀ = 80 µg/mL) while sparing noncancerous cells, dose‐dependent antiviral effects against HRSV‐A (∼75% inhibition), antibacterial activity against Gram‐negative bacteria, anticandidal activity against C. kefyr , and strong larvicidal activity against Culex pipiens . Molecular docking analysis revealed that thymol and carvacrol exhibited the greatest binding affinities for the target proteins, reinforced by favorable ADME/T profiles that supported their suitability as drug‐like candidates. Structure–activity relationship (SAR) analysis correlated the chemical composition of EoCt with its observed bioactivities, indicating a synergistic contribution of multiple terpenoid constituents to its broad‐spectrum effects. Overall, the present findings highlight EoCt as a promising natural source of bioactive compounds with concurrent anticancer, antiviral, antimicrobial, and larvicidal potential, and provided a foundation for subsequent research on its in vitro and in vivo efficacy, biocompatibility and safety in different biological systems.

This study employed GC–MS to analyze the chemical composition of Eucalyptus globulus essential oil (EGEO) and evaluated its insecticidal, antimicrobial, and allelopathic effects. A total of 34 phytoconstituents were identified, accounting for 100% of the oil’s composition, with eucalyptol (18.52%), azulene (6.82%), and p‐cymene (6.74%) as the principal components. Insecticidal assays demonstrated strong toxicity of EGEO against Rhyzopertha dominica and Sitophilus oryzae , with LC50 values of 175.24 and 193.56 μL/L of air, respectively. Antimicrobial tests revealed that Staphylococcus aureus was the most resistant strain, requiring higher EGEO concentrations for inhibition, while Bacillus subtilis was the most sensitive. Allelopathic evaluations showed significant suppression of seed germination and growth parameters in Sesamum indicum L. Additionally, molecular docking studies indicated that major phytochemicals in EGEO exhibited strong binding affinities with acetylcholinesterase, glutamine synthetase, and acetohydroxyacid synthase, which may explain the observed biological activities. Taken together, these findings indicate that EGEO is a promising plant‐based candidate for the management of stored‐grain pests and for antibacterial applications, while its marked allelopathic effect on Sesamum indicum highlights both an opportunity for bioherbicidal use and a potential ecological risk for neighboring crops that should be considered in field deployment.

Black pepper ( Piper nigrum ), a tropical plant widely used as a culinary spice, possesses essential oils with significant bioactive potential. This study investigated the chemical composition and biological activities of black pepper essential oil (BPEO), focusing on its antimicrobial, antioxidant, and in silico evaluation. GC-MS analysis identified major compounds including caryophyllene, d -limonene and sabinene. Antimicrobial assays revealed bactericidal activity against both Gram-positive and Gram-negative foodborne pathogens, with consistent MBC/MIC ratios of 2, indicating uniform efficacy. BPEO also significantly increased the proportion of sublethally injured cells, particularly Escherichia coli and Pseudomonas aeruginosa , suggesting the presence of membrane disruptive mechanisms. The antioxidant capacity of BPEO was assessed using TAC, FRAP, and ABTS assays, revealing notable results: 147.45 mg AAE/mL (TAC), 130.13 mg TE/mL (FRAP), and an ABTS IC ₅₀ of 9.93 mg/mL, although lower in potency than Trolox. In silico molecular docking analyses further revealed strong binding affinities of key BPEO compounds to bacterial targets such as E. coli β-ketoacyl-[acyl carrier protein] synthase and Staphylococcus aureus nucleoside diphosphate kinase, with Glide scores as low as −7.377 kcal/mol. While γ-terpinene showed strong antioxidant docking scores, it lacked specific hydrogen bonding interactions, suggesting alternative modes of action. This multidisciplinary study highlights BPEO as a promising candidate for natural food preservation and the development of novel antimicrobial strategies.

Aim: Myrtus communis is a medicinal plant known for its pharmacological potential against cardiovascular, metabolic, and infectious disorders. This study aimed to analyze the phytochemical composition of Myrtus communis essential oil (MCEO) and to evaluate its antioxidant, antimicrobial, and antidiabetic activities through in vitro and in silico approaches. Methods: The chemical profile of MCEO was determined by gas chromatography–mass spectrometry (GC–MS). Antioxidant activity was assessed using DPPH and FRAP assays. Antimicrobial activity was evaluated against Gram‐positive bacteria ( Bacillus subtilis and Staphylococcus aureus ), Gram‐negative bacteria ( Escherichia coli and Pseudomonas aeruginosa ), and yeasts ( Candida albicans and Candida krusei ) using the broth microdilution method. Antidiabetic activity was tested by measuring the inhibition of α‐amylase and α‐glucosidase. To complete the experimental results, ADMET and molecular docking analyses were performed. Results: GC–MS analysis identified 1,8‐cineole (54.84%), p ‐cymene (19.42%), and β‐pinene (4.66%) as the major constituents of MCEO. The oil exhibited notable antioxidant activity, showing free radical scavenging in the DPPH assay and strong reducing capacity in the FRAP assay. Antimicrobial testing revealed significant effects against all strains, with minimum inhibitory concentrations (MICs) ranging from 0.019% to 0.312% (v/v) for bacteria and from 0.019% to 0.078% (v/v) for fungi, suggesting potential bactericidal and fungicidal properties. Furthermore, MCEO demonstrated moderate inhibitory activity on α‐amylase (IC ₅₀ = 0.179 ± 0.091 mg/mL) and a statistically significant but lower inhibition of α‐glucosidase (IC ₅₀ = 0.086 ± 0.017 mg/mL, p < 0.001). Conclusion: The results indicate that MCEO possesses promising antioxidant, antimicrobial, and moderate in vitro α‐amylase and α‐glucosidase inhibitory activity. These findings suggest its potential as a natural source for the development of new pharmacological agents.