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The objective of this study is to determine the larvicidal activity of essential oils (EOs) extracted from three plants of the genus Artemisia against the mosquito Culex pipiens (C. pipiens) using in vitro and in silico studies. A total number of 20 third- and fourth-instar larvae were exposed to various concentrations of the three plants. The LC50 and LC90 values of the tested Artemisia EOs were determined using Probit analysis. In addition, the sensitivity of C. pipiens to these EOs was determined and compared against a standard insecticide, temephos, under laboratory conditions. Furthermore, in silico assessments were carried out on the major constituents to help understand and explain the acquired in vivo results. Gas chromatography analysis identified the major compounds as d-limonene and β-pinene for Artemisia flahaultii, camphor and borneol for Artemisia. aragonensis, and artemisia ketone and caryophyllene for Artemisia annua. A. flahaultii oil showed the highest efficacy against C. pipiens larvae, followed by A. annua oil with average larvicidal activity. In contrast, A. aragonensis EO, composed of a high percentage of monoterpenes, was the least active. Docking simulation indicated that several studied ligands had promising binding scores within the receptor’s binding site compared to the reference insecticide temephos. The obtained results allow us to conclude that A. flahaultii, a species endemic to Morocco, is an excellent means of controlling C. pipiens.

The objective of this work was to characterize the phytochemical composition of essential oil from Juniperus thurifera (L.) fruits (EOFT) and study its antioxidant, antibacterial, and antifungal effects. EOFT was extracted by hydrodistillation and fingerprinted by using GC–MS. The antioxidant effect of EOFT was evaluated using 2,2-diphenylpicrylhydrazyl (DPPH), ferric iron reduction assay (FRAP), and total antioxidant capacity (TAC) assays. Importantly, the antimicrobial activity of EOFT was performed against Candida albicans, Aspergillus niger, Aspergillus flavus, Fusarium oxysporum, Staphylococcus aureus, Escherichia coli, Bacillus subtilis, and Proteus mirabilis. In addition, the inhibitory capacity of NADPH oxidase and human acetylcholinesterase was also investigated using molecular docking. The results of the chemical composition reveal that EOFT constituted 11 terpenic compounds with dominance of elemol (33.86%), terpinen-4-ol (27.80%), and cryptomeridiol (18.36%). The antioxidant power of EOFT recorded IC50 values of 197.07 ± 0.09 μg/mL (DPPH) and 216.34 ± 0.06 μg/mL (FRAP), while TAC of EOFT was determined to be 181.06 μg AAE/mg. The antibacterial potency on solid medium revealed that EOFT induced inhibition zone diameters reaching 14 mm, and a minimum concentration up to 2.78 µg/mL against the studied bacterial strains. The EOFT also showed an important antifungal effect as the inhibition reached 42%, and the MIC was between 7.50 and 22.25 µg/mL. The in silico study showed that o-Cymene was the most active molecule against NAD(P)H oxidase followed by cadinol with a Glide score of −5.344 and −5.143 kcal/mol, respectively. Due to their promising results, the outcome of this work suggests that EOFT could be used as an interesting natural weapon to control microbial and freed radical-related diseases.

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. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]

Synthetic food preservatives protect against oxidation and pathogens but can harm consumer health. Plant-based bioactive components like phenolic acids, flavonoids, and essential oils (EOs) are crucial for safe alternatives. The study investigated the chemical composition and biological activities of EOs extracted from Mentha piperita and Mentha pulegium. Essential oils from both plant species were extracted using hydro-distillation method. Gas chromatography-mass spectrometry (GC-MS) profiling was performed to determine the EOs' constituents. The EOs were assessed for antioxidant properties using three assays, while their antibacterial activity was evaluated against Escherichia coli and Staphylococcus aureus. Molecular docking and dynamic simulation studies were performed to elucidate the interaction between EO constituents and target enzymes. The results revealed that the main components in M. piperita and M. pulegium EOs were isomintlactone (35.55%) and pulegone (74.04%), respectively. The EOs of M. piperita and M. pulegium exhibited remarkable antioxidant activity, with inhibitory concentration (IC50) values of 3.24±0.22 and 3.51±0.22 mg/mL, respectively, in the 2,2-diphenyl-1-picrylhydrazyl radical scavenging (DPPH) assay. Strong antibacterial efficacy was observed with a minimum inhibitory concentration (MIC) of 4% for M. pulegium and moderate effects for M. piperita with MIC values of 0.5% against Staphylococcus aureus and its ATCC29213, and 1% against Escherichia coli and its ATCC25922. Molecular docking and dynamic molecular simulations showed that the identified chemical constituents in the test EOs have a good affinity to the target enzymes. These findings suggest that M. piperita and M. pulegium EOs are promising natural sources of antioxidant and antibacterial agents, potentially valuable in food preservation and health applications. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]