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Juniperus thurifera was selected for this study due to its crucial ecological role in high mountain ecosystems and the increasing threats it faces, such as habitat degradation and regeneration challenges. The analysis of stand structure by altitude shows that the distribution of individuals and stem count vary with elevation, highlighting the species’ adaptability to mountainous conditions. Altitudinal degradation significantly impacts seed production, with a positive correlation (r = 0.65) between stem and fruit numbers in females. J. thurifera also plays a vital role in soil retention, as indicated by the positive correlation (r = 0.511) between ground projection and soil thickness, emphasizing its importance in slope stabilization and erosion prevention. Sexual dimorphism reveals dendrometric differences between males and females, affecting regeneration and reproduction. Age estimation based on circumference shows the predominance of aging, non-reproductive trees, threatening future regeneration. Principal component analysis (PCA) further refines recommendations by revealing complex relationships between dendrometric characteristics and environmental factors, providing precise guidelines for J. thurifera conservation.

In the present work, we assessed the antioxidant, antibacterial, and antifungal activities of chemically defined Artemisia mesatlantica Maire (EOAM) essential oils. The GC-MS analysis of EOAM showed the presence of active promising active compounds. EOAM showed important antioxidant capacity through DPPH, FRAP and TAC assays. The in vitro antimicrobial screening showed that EOAM had antibacterial activity, with inhibition zones ranging from 20.67 to 38.35 mm on solid media and inhibitory doses of 2.34 to 4.78 µg/mL on liquid media. It also exhibits antifungal activities, with inhibition diameters ranging from 15.67 to 61.57 mm at doses from 2.90 to 12.54 µg/mL. EOAM was resistant to Aspergillus flavus (A. flavus). In addition, molecular docking, molecular dynamics simulations, and ADMET analyses validated in vitro activities. This research suggests that A. mesatlantica (EOAM) may fight drug-resistant bacteria. These results demonstrate the potential of EOAM to produce novel antioxidant and antibacterial solutions.

Marine algae are renowned for their health benefits due to the presence of functional bioactive compounds. In this context, this study aims to valorize the extract of a seaweed, Dictyota dichotoma (D. dichotoma), through phytochemical characterization using liquid chromatography–mass spectrometry (HPLC-MS), as well as in vitro and in silico evaluation of its biological activities (antioxidant and antimicrobial). Phytochemical characterization revealed that the ethanolic extract of Dictyota dichotoma (DdEx) is rich in phenolic compounds, with a total of 22 phycocompounds identified. Antioxidant activity, measured by various methods, showed an IC50 of 120 µg/mL for the DPPH assay, an EC50 of 120.53 µg/mL for the FRAP assay, and a total antioxidant power of 685.26 µg AAE/mg according to the phosphomolybdate (TAC) method. Evaluation of antibacterial activity showed a zone of inhibition diameter ranging from 11.93 to 22.58 mm, with the largest zone observed for the Escherichia coli (E. coli) strain. For antifungal activity, inhibition zone diameters ranged from 22.38 to 23.52 mm, with the largest recorded for the Saccharomyces cerevisiae (S. cerevisiae) strain. The in silico study identified tetragalloyl-glucose, apigenin-7-O-glucoside, and pentagalloyl-glucose as the most active compounds against NADPH oxidase, with docking scores of −7.723, −7.424, and −6.402 kcal/mol, respectively. Regarding antibacterial activity, apigenin-7-O-glucoside, pelargonidin-3-O-glucoside, and secoisolariciresinol demonstrated high affinity for E. coli beta-ketoacyl-[acyl carrier protein] synthase, with docking scores of −7.276, −6.811, and −6.594 kcal/mol, respectively. These in vitro and in silico evaluations showed that D. dichotoma extract possesses antioxidant and antimicrobial properties, due to its richness in bioactive compounds identified by HPLC.

This work describes the synthesis, characterization, and in vitro and in silico evaluation of the biological activity of new functionalized isoxazole derivatives. The structures of all new compounds were analyzed by IR and NMR spectroscopy. The structures of 4c and 4f were further confirmed by single crystal X-ray and their compositions unambiguously determined by mass spectrometry (MS). The antibacterial effect of the isoxazoles was assessed in vitro against Escherichia coli, Bacillus subtilis, and Staphylococcusaureus bacterial strains. Isoxazole 4a showed significant activity against E. coli and B. subtilis compared to the reference antibiotic drugs while 4d and 4f also exhibited some antibacterial effects. The molecular docking results indicate that the synthesized compounds exhibit strong interactions with the target proteins. Specifically, 4a displayed a better affinity for E. coli, S. aureus, and B. subtilis in comparison to the reference drugs. The molecular dynamics simulations performed on 4a strongly support the stability of the ligand–receptor complex when interacting with the active sites of proteins from E. coli, S. aureus, and B. subtilis. Lastly, the results of the Absorption, Distribution, Metabolism, Excretion and Toxicity Analysis (ADME-Tox) reveal that the molecules have promising pharmacokinetic properties, suggesting favorable druglike properties and potential therapeutic agents.

The search for novel powerful antimicrobial and antioxidant agents is considered a dynamic field in medicinal chemistry. In this context, a series of spiropyrazoline indolin-3-one congeners were assessed for their in vitro bioactivities, and in-silico studies were conducted to support the experimental results. The antimicrobial screening of the spiropyrazoline oxindole congeners against the selected microbe strains (Staphylococcus aureus (CECT 976), Bacillus subtilis (DSM 6633), Escherichia coli (K12), and Candida albicans (ATCC 10231)) exhibited moderate to excellent, compared to control standard antibiotics (Ampicillin, streptomycin and fluconazole). This activity was observed to be tightly dependent upon the nature of the substituents carried by the aromatic rings. Moreover, the tested compounds showed variable dose-dependent antioxidant activity. Notably, congeners 2c, 2d and 2e exhibited a remarkable antioxidant activity, due to the positive impact of the electron-donating groups (CH3 and OCH3) on the antioxidant activity. Density functional theory (DFT) simulations were executed on the target molecules to better understand their structural and electronic properties, as well as to explain the results obtained from the antioxidant activity. The molecular docking studies showed that the studied congeners have good binding affinities and interactions with the target proteins (catalase compound II and CYP51). Moreover, the 100 ns molecular dynamics (MD) simulation analysis was conducted to follow the behavior of the complexes formed between ligand 2e and the target proteins (2CAG and 5V5Z) under in-silico physiological conditions to explore and evaluate its stability over time. MD simulation indicated a stable conformation and binding patterns in a stimulating environment of the congeners (2CAG-2e and 5V5Z-2e). The results of Petra/Osiris/Molinspiration (POM) analyses suggested that all the spiranic cycloadducts have good oral bioavailability and pharmacokinetics without any evidence of observed toxicity. Taken together, our findings provide valuable experimental and theoretical information that will be helpful for designing novel spiranic molecules with potential pharmacological applications.

Artemisia negrei (A. negrei) and Artemisia aragonensis (A. aragonensis) are in the family Asteraceae, which has been used in traditional medicine. The use of plant-derived insecticides has become a promising strategy to reduce the harmful effects of synthetic insecticides and overcome the bio-resistance of pest insects to insecticides. In this regard, the purpose of the current study was to determine the chemical composition and evaluate insecticidal effects of essential oils (EOs) extracted from A. negrei (EON) and A. aragonensis (EOA). Notably, all chemical constituents present in the EOs were identified through GC-MS analysis, whilst the insecticidal properties against Callosobruchus maculatus Fab. (C. maculatus) were investigated by use of in vitro an in silico approaches. The obtained results showed that both tested EOs present a significant insecticidal effect against C. maculatus, which increased significantly upon the dose used in both contact and inhalation tests. The lethal concentrations (LC50) for the inhalation test were found to be 2.1 and 2.97 μL/L, while in the contact test they were 2.08 and 2.74 μL/L of air for EON and EOA, respectively. At 5 μL/L of air, the spawn reduction rate was 88.53 % and 77.41%, while the emergence reduction rate was 94.86% and 81.22% by EON and EOA, respectively. With increasing doses of up to 20 μL/L of air, the reduction in individual emergence reached 100% by the two oils tested after 36 h of treatment. In addition, Molecular docking (MD) simulations supported the in vitro findings and indicated that certain identified components in EOA and EON exhibited stronger hydrogen bonding interactions with the target receptors. Interestingly, the prediction of ADMET properties indicates that the molecules investigated have great pharmacokinetic profiles with no side effects. Taken together, our findings suggest that EOA and EON may exert both potential contact and inhalation insecticidal actions and could be used as an alternative tool for the control of this major insect pest of stored products.

The present study investigated the antioxidant and antimicrobial activities as well as characterized the chemical composition of the essential oils (EO) isolated from Artemisia flahaultii (EOF). EOF was extracted using hydro-distillation, and the chemical composition of EOF was ascertained by gas chromatography coupled with mass spectrometry (GC/MS). To assess antioxidant capacity, three tests were used: the 2,2-diphenyl-1-picrylhydrazil (DPPH), the total antioxidant capacity (TAC) and the ferric-reducing antioxidant power (FRAP) test. The antimicrobial activity of EOF was investigated using the diffusion assay and minimal inhibitory concentration assays (MICs). By use of in silico structure–activity simulations, the inhibitory potency against nicotinamide adenine dinucleotide phosphate (NADPH), physicochemical characters, pharmaco-centric properties and absorption, distribution, metabolism, excretion (ADME) characteristics of EOF were determined. GC/MS analysis reveals 25 components majorly composed of D-Limonene (22.09%) followed by β-pinene (15.22%), O-cymene (11.72%), β-vinylnaphthalene (10.47%) and benzene 2,4-pentadiynyl (9.04%). The capacity of DPPH scavenging by EOF scored an IC50 of 16.00 ± 0.20 µg/mL. TAC revealed that the examined oils contained considerable amounts of antioxidants, which were determined to be 1094.190 ± 31.515 mg ascorbic acid equivalents (AAE)/g EO. Results of the FRAP method showed that EOF exhibited activity with EC50 = 6.20 ± 0.60 µg/mL. Values for minimal inhibitory concentration (MIC) against certain clinically important pathogenic bacteria demonstrate EOF’s potent antibacterial activity. MIC values of 1.34, 1.79, and 4.47 μg/mL against E. coli, B. subtilis and S. aureus were observed respectively. EOF exhibited significant antifungal activities against two stains of fungi: F. oxysporum and C. albicans, with values of 10.70 and 2.23 μg/mL, respectively. Of the total, 25 essential oils were identified. 2,4-Di-tert-butylphenol and capillin were the most active molecules against NADPH. The ADME prediction revealed that EOF was characterized by useful physicochemical characteristics and pharmaco-centric properties. The findings of this study show that the EOF can be used as an alternative to treat microbial resistance. Based on the in silico studies, EOF can be used as an “eco-friendly” NADPH inhibitor.

Artemisia annua (AA) is an aromatic plant belonging to the Asteraceae family, which has long been known for its several medicinal virtues. In addition, essential oils (EOs) extracted from AA have a wide range of therapeutic properties. Therefore, this study aimed to investigate the phytochemical composition, anti-microbial, and anti-oxidant properties of Artemisia annua essential oil (EOAA). EO was extracted, and its chemical constituents were ascertained by the use of GC-MS analysis. EOAA shows remarkable antioxidant capacities of DPPH free radical scavenging with an IC50 value of 29 ± 5.3 μg/mL and ferric reducing antioxidant power with an EC50 value of 9.21 ± 0.3 µg/mL, and it also has a good total antioxidant capacity of 911.59 ± 115.71 milligrams of ascorbic acid equivalence per gram of EO (mg AAE/g EO). Moreover, the in vitro antimicrobial screening results indicate that EOAA has shown promising antibacterial activity, especially against the Escherichia coli strain, and it also shows significant antifungal activity against Fusarium oxysporum and Candida albicans yeasts. Taken together, our findings highlight the importance of EOAA as a source of strong antioxidant and antimicrobial agents, which could be used as an alternative form to control free radicals and combat drug-resistant microbes.

This study investigated the chemical composition, antioxidant and antimicrobial activity of essential oil extracted from Artemisia aragonensis Lam. (EOA). Hydrodistillation was employed to extract EOA. Gas chromatography with flame ionization detection (GC-FID) and gas chromatography-mass spectrometry analyses (GC-MS) were used to determine the phytochemical composition of EOA. Antioxidant potential was examined in vitro by use of three tests: 2.2-diphenyl-1-picrilhidrazil (DPPH), ferric reducing activity power (FRAP) and total antioxidant capacity assay (TAC). Agar diffusion and microdilution bioassays were used to assess antimicrobial activity. GC/MS and GC-FID detected 34 constituents in the studied EOA. The major component was Camphor (24.97%) followed by Borneol (13.20%), 1,8 Cineol (10.88%), and Artemisia alcohol (10.20%). EOA exhibited significant antioxidant activity as measured by DPPH and FRAP assays, with IC50 and EC50 values of 0.034 ± 0.004 and 0.118 ± 0.008 mg/mL, respectively. EOA exhibited total antioxidant capacity of 7.299 ± 1.774 mg EAA/g. EOA exhibited potent antibacterial activity as judged by the low minimum inhibitory concentration (MIC) values against selected clinically-important pathogenic bacteria. MIC values of 6.568 ± 1.033, 5.971 ± 1.033, 7.164 ± 0.0 and 5.375 ± 0.0 μg/mL were observed against S. aureus, B. subtills, E. coli 97 and E. coli 57, respectively. EOA displayed significant antifungal activity against four strains of fungi: F. oxysporum, C. albicans, A. flavus and A. niger with values of 21.50 ± 0.43, 5.31 ± 0.10, 21.50 ± 0.46 and 5.30 ± 0.036 μg/mL, respectively. The results of the current study highlight the importance of EOA as an alternative source of natural antioxidant and antibacterial drugs to combat antibiotic-resistant microbes and free radicals implicated in the inflammatory responses accompanying microbial infection.

The current study was conducted to investigate antifungal and insecticidal activities of essential oil extracted from the Moroccan Withania frutescens L. (EOW), and their chemical composition was profiled. To achieve this goal, EOW was extracted by the hydro-distillation method and their phytochemical constituents were characterized by gas chromatography-mass spectrometry analyses (GC-MS). Insecticidal activity was evaluated by use of four tests: contact toxicity, inhalation toxicity, and repellent tests. Antifungal activity was evaluated on Fusarium oxysporum f. sp. Ciceris (F. oxysporum) using different concentrations of EOW. GC/MS analysis revealed that EOW was rich in carvacrol (31.87%), thymol (30.08%), and camphor (9.13%). At a 1-µL/L dose, EOW exhibited mortality rates of 23.13 ± 1.07% and 24.41 ± 1.21% against Callosobruchus maculatus (C.maculatus) by inhalation and contact, respectively. Notably, EOW dose of 20 μL/L caused significant mortality rates of 95.1 ± 3.5% and 76.69 ± 1.71% by inhalation and contact, respectively. EOW exhibited an inhibitory effect on mycelial growth against the tested fungi F. oxysporum of 100% and 93.5 ± 1.1% for the 9 and 4.5 mg/mL doses, respectively. The reduced mycelial growth rate for F. oxysporum was recorded to be 0.3 ± 0.1 and 0.6 ± 0.1 mm/h for the EOW doses of 2.25 and 4.5 mg/mL, respectively. The outcome of the present work showed that EOW has a promising antifungal and insecticidal activity, and it can therefore be employed as a natural alternative insecticidal and mycocidal agent to replace the chemically-synthesized ones.