Cladanthus scariosus, an endemic medicinal plant from Morocco, is traditionally used for its therapeutic properties. However, its biological activities and mechanisms remain insufficiently explored. This study investigated the chemical composition of its essential oil (CsEO) using GC-MS analysis and evaluated its antibacterial activity through in vitro assays, complemented by in silico molecular docking studies. GC-MS analysis identified 40 compounds, with sabinene (15.93%), (E)-sabinene hydrate (9.24%), ψ-limonene (7.79%), isoborneol (7.07%), γ-cadinene (7.23%), and α-pinene (6.44%) as the major constituents, indicating a profile dominated by monoterpenes and sesquiterpenes. CsEO exhibited notable antibacterial activity against most of the tested strains, with minimum inhibitory concentration (MIC) values reaching 0.57 μL/mL against Escherichia coli K-12 MG1655 and Micrococcus luteus ATCC 10240. In contrast, no significant activity was observed against Salmonella typhi. Molecular docking analysis indicated that γ-cadinene displayed a slightly higher binding affinity compared to the other major constituents, although several compounds also exhibited favorable interactions with the target proteins. Collectively, these findings expand the current knowledge on C. scariosus essential oil by providing new insights into its chemical composition, antibacterial activity, and potential active constituents through a combined in vitro and in silico approach. They also highlight the potential valorization of this Moroccan endemic species as a natural source of bioactive compounds with promising economic value for applications in the pharmaceutical, cosmetic, food, and related industries.

This study investigates the geographical variation in oil quality and bioactivity of Asphodelus microcarpus seed oils collected from five Moroccan regions. Oils were extracted using Soxhlet with petroleum ether, analyzed by GC-MS after FAME preparation, and evaluated for physicochemical properties (ISO/NF standards) and antioxidant activity (DPPH, ABTS). Yields ranged from 18.93% to 21.03%, with stable physicochemical parameters. GC-MS revealed 18 fatty acids (94.82–98.59% of total lipids), showing regional variation. Casablanca and Mohammedia oils had exceptional linoleic acid content (>74%), a first report for Asphodelus species. Meknes and Rabat oils were richer in nervonic and tricosanoic acids. Antioxidant assays showed the strongest activity in Casablanca oil (DPPH IC₅₀ = 291.5 μg/mL; ABTS IC₅₀ = 308.93 μg/mL). PCA revealed clear coastal vs. inland chemotypes. This study represents the first Moroccan report on the fatty acid composition and antioxidant potential of A. microcarpus seed oil. It reveals a distinctive linoleic acid-rich chemotype and highlights the species’ potential as a novel bioactive source for food, health, and industrial applications.

This study investigates the bioactive compounds, antioxidant properties, and antibacterial activities of Teucrium polium L. ssp. thymoïdes, a medicinal plant from the Lamiaceae family. Using various extraction solvents (methanol, ethanol, and dichloromethane), the study identifies key phenolic compounds and flavonoids through Thin Layer Chromatography (TLC) and High-Performance Liquid Chromatography (HPLC). The extracts exhibit significant antioxidant activity, with methanol providing the highest total phenolic content (185.6 ± 5.2 mg GAE/g) and the strongest DPPH radical scavenging effect (IC50 = 45.3 ± 2.1 µg/mL). Additionally, antibacterial assays reveal strong activity against Staphylococcus aureus (inhibition zone: 18.5 ± 0.8 mm, MIC: 125 µg/mL) and Escherichia coli (15.3 ± 0.6 mm, MIC: 250 µg/mL). DFT calculations were performed to analyze the electronic properties of the identified compounds. The HOMO-LUMO energy gaps and quantum chemical descriptors support their observed antioxidant and antibacterial activities. The findings validate the plant’s traditional use and suggest its potential application in pharmaceutical and healthcare industries as a natural antioxidant and antibacterial agent. Future studies should explore seasonal and geographical variations in bioactive composition and further investigate the mechanisms behind its therapeutic effects.

An experimental and theoretical study was conducted to examine the reactivity and cyclisation of thiosemicarbazones derived from chalcones, with particular emphasis on the effect of bromine substitution. Experimentally, the condensation of chalcones with thiosemicarbazide in an acidic alcoholic medium produced an acyclic thiosemicarbazone from the methyl-substituted chalcone, while the brominated analogue underwent intramolecular cyclisation, highlighting a strong substituent effect. Theoretical calculations using the density functional theory (DFT) method at the B3LYP/6–311 + G(d,p) level were performed to study the influence of bromine addition on the reaction mechanism and to explain the cyclisation observed experimentally. The results showed that substitution with bromine increases electrophilicity and activates the β carbon of the α,β-unsaturated system, thereby promoting cyclisation in the brominated case. Energy and thermodynamic analyses confirmed the greater stability of the brominated cyclised product. In addition, RDG/NCI analyses were performed to better understand the non-covalent interactions, highlighting their role in stabilising the cyclised structure and explaining the experimental selectivity observed.

Estragole (p-allylanisole) is a phenylpropene compound found in several aromatic plants and commonly extracted from the essential oil of fennel (Foeniculum vulgare Mill.). This study aimed to synthesise new chalcone derivatives from estragole to explore potential antimicrobial and antioxidant agents. Estragole was oxidised with potassium permanganate (KMnO4) to yield its corresponding aldehyde, acid, and diol derivatives. The aldehyde derivative was further reacted with thiosemicarbazide to form two chalcone-based thiosemicarbazone derivatives. These synthesised compounds are proposed to possess enhanced bioactive properties, suggesting their potential as new bioactive agents.

The porous biomaterial was elaborated from Argan shells, natural residues, using the thermal decomposition method. The crushed and sieved shells were directly carbonized at a temperature of 900 °C for 2 h. Different methods of characterization of activated carbon (AC) thus obtained were carried out, namely analysis by X-Ray Diffraction (XRD), Scanning Electron Microscopy (SEM), Fourier Transform InfraRed spectroscopy (FTIR), Thermogravimetric Analysis (TGA) and nitrogen adsorption equilibrium isotherms. However, N 2 adsorption studies on this material gave a BET specific surface area of 471m 2 /g. The analyses by SEM and XRD crystallography respectively revealed that the elaborated biochar presents a porous surface and that its crystalline structure is amorphous. FTIR analysis showed that hydroxyl, alkyne, carbonyl, methylene and methyl groups compose the surface chemistry of the AC. Finally, Thermogravimetric analysis revealed that the carbonized shells have higher thermal stability than the precursor. A study using Density Functional Theory (DFT) was conducted to explore the reactivity of methylene blue (MB) and methyl orange (MO) on biochar. The global descriptors aligned well with the experimental findings.

This study aimed to assess the chemical composition and antibacterial potential of essential oils (EOs) from two plants: clove buds (Syzygium aromaticum) and fennel seeds (Foeniculum vulgare) EOs. The major compounds, eugenol and estragole, were isolated from these oils and tested against Escherichia coli, Staphylococcus aureus, and Pseudomonas aeruginosa. The EOs were obtained via hydrodistillation and analyzed using Gas Chromatography-Mass Spectrometry (GC-MS). Clove oil was found to be rich in eugenol (68.51%), while fennel seed oil was dominated by estragole (93.30%). Antibacterial activity, assessed by the agar disc diffusion method and supported by MIC/MBC testing, revealed that eugenol exhibited the highest efficacy, with MIC values ranging from 0.58 to 1.15 mg/mL and MBC values from 1.15 to 2.30 mg/mL, particularly against S. aureus and P. aeruginosa. In silico analysis was conducted to evaluate pharmacokinetics, toxicity, and molecular docking interactions. ADME predictions indicated good oral bioavailability and high membrane permeability for both compounds, with eugenol displaying superior solubility and better compliance with Lipinski's Rule of Five. Molecular docking simulations confirmed the antibacterial potential, with eugenol showing stronger binding affinities to bacterial targets (-7.8 kcal/mol), forming more stable and diverse interactions compared to estragole. However, toxicity predictions indicated potential mutagenic, carcinogenic, and cardiotoxic (hERG inhibition) risks for both compounds.

Antibiotic resistance poses a major threat to global health. This study focuses on Streptomyces, a genus of Actinobacteria known for antibiotic production. We aimed to investigate the antimicrobial activity and metabolic profile of Streptomyces sp. strains isolated from the unexplored regions of Khouribga province, Morocco, to discover new potential treatments. Forty isolates of Actinobacteria were subjected to a preliminary antimicrobial screening, using double-layer and cross-dragging methods against a variety of microorganisms. The most active isolates were characterized by various techniques, followed by fermentation and extraction with organic solvents. The antimicrobial activity of the extracts obtained was then assessed by disk diffusion against multidrug-resistant (MDR) bacteria and phytopathogenic fungi. The isolate E4-10 showed promising antimicrobial activity against MDR strains such as E. coli 23I2341, Enterococcus 23I2357, S. aureus 23K1625, and S. saprophyticus 23I2352, as well as phytopathogenic fungi like Aspergillus niger, Penicillium sp., and C. albicans ATCC 60193. GC-MS analysis revealed 18 bioactive compounds, including 2 major components: S-Methyl methanethiosulfonate (15.41%), and 5-oxopyrrolidine-3-carboxylic acid (21.44%). Furthermore, a computational study was investigated (Density Functional Theory (DFT), ADMET, and molecular docking) to analyze the 2 compounds, the results show that the chosen compounds possess promising structural and reactive properties, effectively interacting with proteins in S. aureus, E. coli, and Fusarium sp. Their binding to specific proteins affects membrane fluidity and permeability, while their compliance with pharmacokinetic criteria underscores their therapeutic potential as candidates for further research in treating bacterial and fungal infection.

This research aimed to analyze the chemical composition of Rosmarinus officinalis L. essential oil collected from Morocco using GC/MS. The primary compound of EO was further isolated and purified to evaluate its antibacterial activity and antioxidant effects. The results showed that eucalyptol was the major compound of the EO, representing 34.06%. The EO exhibited an IC 50 of 3.23 mg/ml through the DPPH assay, whereas eucalyptol displayed no antiradical activity. In comparison, the molybdate assay revealed an EC 50 of 0.23 mg/ml and 0.58 mg/ml, respectively. EO and eucalyptol exhibited antibacterial activity against all tested strains ( E. coli and Salmonella ). The MIC ranged from 0.35 to 11.37 mg/ml for eucalyptol and 5.68 to 45.50 mg/ml for EO. Furthermore, the molecular docking scores of eucalyptol and the amino acids of various proteins of E. coli and Salmonella were investigated, and the results demonstrated strong interactions between eucalyptol and the proteins of the bacteria.

The aim of this study is to assess the anti-inflammatory effects of volatile compounds derived from clove bud in vivo and in silico. Clove bud essential oil was obtained through hydrodistillation and subsequently analyzed using GC-MS. The analysis identified ten compounds, which were then subjected to molecular docking with Cyclooxygenase II (PDB ID: 3LN1). From these docking studies, two active compounds were selected for further investigation using a mouse ear edema model induced by DNFB. The results revealed that eugenol was the predominant compound in the essential oil constituting 68.51%. The docking simulations demonstrated effective binding affinities for eugenol and acetyleugenol, with energies of -7.3 and -8.1 Kcal/mol, respectively, which were comparable to aspirin (-7.5 Kcal/mol). Additionally, both selected ligands exhibited non-toxic and non-carcinogenic properties based on ADMET predictions. In the in vivo experiments, significant anti-inflammatory activity was observed for both tested compounds. Notably, 48 hours after the challenge, the presence of acetyleugenol resulted in a more pronounced reduction in ear swelling compared to eugenol. These findings hold promise for potential applications in future clinical studies aimed at harnessing the therapeutic benefits of clove bud derived compounds for anti-inflammatory purposes.

This review investigates the convergence of nanotechnology and essential oils in advanced dermocosmetic delivery. It outlines the pivotal role of inorganic and polymeric nanoparticles, such as titanium dioxide, zinc oxide, and gold nanocarriers, in cosmeceutical applications, facilitating slow release, deeper skin penetration, and increased retention of active compounds. Essential oils, renowned for therapeutic benefits, face translation challenges due to volatility and low water solubility. This review explores the potential use of plant nanovesicles as carriers, emphasizing safety, stability, and scalability, offering a sustainable and cost-effective industrial application. Nanomaterial integration in consumer products, particularly cosmetics, is prevalent, with nanocarriers enhancing the permeation of bioactive compounds into deeper skin layers. The review emphasizes recent nanotechnological advancements, covering nanoparticle penetration, experimental models, and therapeutic applications in dermatology, ranging from non-invasive vaccination to transdermal drug delivery. Additionally, the review delves into nanomaterials’ role in addressing skin aging, focusing on tissue regeneration. Nanomaterials loaded with cosmeceuticals, such as phytochemicals and vitamins, are explored as promising solutions to mitigate signs of aging, including wrinkles and dry skin, providing innovative approaches to skin rejuvenation. Overall, the review offers a comprehensive synthesis of essential oil–nanoparticle synergy, shedding light on the current landscape and future potential of advanced dermocosmetic delivery systems.

AbstractThis study aims to delineate the synthesis of eugenol derivatives, starting with hydroxyl group protection and then the subsequent oxidation stages. Initially, eugenol underwent conversion into acetyleugenol and benzyleugenol during the protection phase. Subsequently, a kinetic oxidation of acetyleugenol with KMnO4 via GC-MS analysis resulted in the identification of four compounds. The kinetic investigation indicated the primary formation of diolacetyleugenol, succeeded by aldehyde eugenol, which further gets converted into its respective carboxylic acid. Additionally, acetyleugenol and benzyleugenol underwent oxidation with CrO3, yielding the corresponding carboxylic acids.

Eugenol, a plant bioactive component, is frequently found in a variety of medicinal plants with well-defined functional attributes. Essential oils containing eugenol were extracted from buds of Eugenia caryophyllata commonly named clove using hydrodistillation. Afterwards, the analysis of the essential oils using gas chromatography/mass spectrometry (GC/MS) shows that eugenol is the major constituent with 70.14% of it. The alkene group in eugenol was epoxidised using m-chloroperbenzoic acid leading to the synthesis of epoxide eugenol. The epoxide ring was cleaved to vanillyl glycol by mixed the epoxide eugenol with aluminum chloride hydrate in an ethanolic medium. A Density Functional Theory (DFT) study was investigated to understand the reactivity of the epoxide eugenol with the aluminum chloride hydrate. The results obtained from DFT based reactivity descriptors were in good agreement with the experiment results.

Natural products extracted from plants has been recognized as the most efficient starting materials to synthesize new derivatives of medicinal interest. Our research focuses on the isolation and characterization of sesquiterpene derivatives from Dittrichia Viscosa (L), as well as their hemisynthesis. To that end, a phytochemical study of Dittrichia viscosa leaves was conducted in order to obtain a sesquiterpenoid, α -Costic acid, which will be further transformed to γ -Costic acid with high yield using simple processes. Optimized molecular geometry and vibrational frequencies of both products were computed using the density functional theory. In addition, the antibacterial activity of isolated and hemisynthesized products were analyzed in vitro against Escherichia coli resistant to β-lactamase 616, Pseudomonas aeruginosa, and Staphylococcus aureus. The obtained compounds were investigated by in silico biological method to evaluate their potential inhibitory activity against same strains using FtsA, LasR proteins and DNA polymerase III enzyme.

alpha-costic acid, the main component of Dittrichia viscosa collected from Morocco, was converted to its derivative gamma-costic acid, both products were the subject of a transformation to obtain new oxygenated derivatives (vicinal diols). The starting material, alpha-costic acid was converted to methyl-alpha and gamma-costate. The two esters were transformed to vicinal diols employing two reagents I-2/t-BuOOH and diluated KMnO4. The first one was the regioselectivity activation of carbon-carbon double bond using iodine, creating an iodonium intermediate which react with t-BuOOH to give corresponding diol and the second one was the exploitation of KMnO4 as an effective and environmentally friendly oxidant. These simple and effective oxidants led us to two natural vicinal diols alpha and gamma esters costic with a good yield.

This work focuses on the purification, chemical characterization and evaluation of the antioxidant activity of carvacrol in order to determine its contribution in the high antioxidant potential of Thymus vulgaris essential oil (TEO). Firstly, 68% of carvacrol was purified from TEO using chromatography on silica gel column and then chemically characterized using spectroscopic techniques (IR, MS and H-1 and C-13 NMR). In vitro, the antioxidant activity has been determined using DPPH, ABTS(center dot+) and iron chelating assays. All assays proved the strong radical scavenging and reducing power of carvacrol. In vivo, antioxidant capacity towards stressed Saccharomyces cerevisiae cells was investigated by evaluating cell viability, antioxidant enzymes' activity, the level of lipid peroxidation (LPO) as well as the activity of succinate dehydrogenase (SDH). Using carvacrol in a dose dependent manner (6.25-25 mu g/mL), cell viability was outstandingly improved by 34.5-55% compared to stressed cells. Antioxidant enzymes (CAT, SOD, GR) activities were also brought back to values comparable to control cells along with lower LPO (0.81 +/- 0.07 nmol/mg) and SDH (1.15 +/- 0.07 mu mol/ min/ mg of protein) at 25 mu g/mL. These findings suggest that the powerful antioxidant properties of TEO found in our previous study were mainly associated to its main component (carvacrol) that showed higher antioxidant activity compared to the other components. Therefore, carvacrol can be of a great use as a pharmacological agent against damages related to oxidative stress.

In this work, α-costic acid (αCA), a plant sesquiterpenoid from Dittrichia viscosa, was grafted into polyaluminum chloride (PAC), forming a new eco-sustainable composite coagulant PAC-αCA with improved functionality. The α-costic acid fraction grafted into the PAC and the distribution of aluminum forms in the composite coagulant were evaluated for their effectiveness in removing bentonite and humic acid from synthetic water. The interaction mechanism between PAC and α-CA was examined by the Al-Ferron time spectrophotometric method, density functional theory (DFT), and FTIR analysis. By monitoring the aluminum speciation in the composite coagulant PAC-αCA, it was discovered that the introduction of α-CA impacted the distribution of various aluminum forms, including mononuclear Ala, highly polymeric Alb, colloidal, and medium polymeric Alc. The theoretical analysis identified the Alb species as particularly sensitive to reacting with α-CA. Furthermore, coagulation performance tests demonstrated that increasing the percentage of α-CA and promoting the prevalence of Alb and Alc species over Ala species in PAC-αCA led to improved removal of turbidity and UV254. This study provides an attractive and practical option for water treatment plants to remove colloidal suspensions in raw water effectively.

Clove bud is a medicinal plant used traditionally in Asia for the treatment of various disease. Previously, Clove oil is a potential source of an antimicrobial compounds especially vis-a-vis bacterial pathogens. However, the compound responsible for this activity remains to be investigated. Essential oil (EO) clove, acetylated essential oil clove, eugenol, and acetyleugenol were evaluate as an antibacterial potential agent against Staphyloccocus aureus (SE), Escherichia coli (EC) and Pseudomonas aeruginosa (PA). Essential oil containing eugenol was extracted from buds of Eugenia caryophyllata commonly named clove (Syzygium aromaticum (L.) (Family Myrtaceae) by a simple hydrodistillation. The analysis of the essential oils (EOs) using gas chromatography-mass spectrometry (GC-MS) shows eugenol as the major constituent with 70.14 % of the total. The Eugenol was isolated from the EO using chemical treatment. Afterwards, the EO and eugenol were converted to acetylated EO and acetyleugenol, respectively using acetic anhydride. The antibacterial result revealed that all compounds showed a strong activity against the three strains. The Staphyloccocus aureus and Pseudomonas aeruginosa were extremely sensitive against eugenol with an inhibition diameters of 25 mm. The MIC values of eugenol versus S. aureus and P. aeruginosa were 0.58 and 2.32 mg/mL, respectively, while the MIB values were 2.32 mg/mL and 9.28 mg/mL.

Eugenol (4-allyl-2-methoxyphenol) is a natural phenolic compound present in certain aromatic plants; however, it is generally extracted from the essential oil of Eugenia caryophyllata (Syzygiumaromaticum) (L.) Merr. and L.M. Perry. This bioactive natural compound has generated considerable biological interest with well-known antimicrobial and antioxidant actions. This study aimed at evaluating eugenol derivatives as antimicrobial and antioxidant agents with the aid of molecular dynamic simulation. The starting material was extracted from cloves using hydrodistillation. Two eugenol derivatives, acetyleugenol (4-allyl-2-methoxyphenylacetate) and epoxyeugenol 4-(2,3- Epoxypropyl)-2-methoxyphenol, were prepared and tested against two strains Escherichia coli (E. coli) and Staphylococcus aureus (S. aureus). The results have revealed that the three compounds (eugenol, acetyleugenol, and epoxyeugenol) possess important potentials for inhibition against E. coli and S. aureus. The antioxidant activity of eugenol derivatives was evaluated by reacting with DPPH (1,1- diphenyl-2-picrylhydrazyl), and it was reported that the epoxyeugenol was the most active compound. The molecular docking scores of three compounds and the amino acids in the active site pockets of the selected proteins of the two bacteria have approved and explained the biological experimental outcomes.

Cholinesterase enzymes are promising drug targets for the symptomatic treatment of Alzheimer's disease. Indeed, the activity inhibition of these acetylcholine-degrading enzymes leads to improved neurocognitive function. The present work, attempted to identify eugenol derivatives possibly capable of inhibiting the acetylcholine enzymes, by implementing density functional theory (DFT), docking and molecular dynamics methods. The investigated compounds exhibited moderate to high affinity toward the target proteins with free binding energy values ranging from -6.3 to -11.5 kcal/mol. The best ligands in terms of binding energy were evaluated for their pharmacokinetic properties. Furthermore, molecular dynamics studies were performed to assess the stability under aqueous environment of ligands having shown good pharmacokinetic properties. The obtained results revealed that 4-alkyl-2-methoxyphenyl 3-bromobenzoate strongly tended to act as dual inhibitor of Acetylcholinesterase and Butyrylcholinesterase, leading to a good alternative for the treatment of AD. The highlighting of this study can be of great support for the Alzheimer treatment development.