Throughout history, essential oils have been employed for their pleasing scents and potential therapeutic benefits. These oils have shown promise in various areas, including aromatherapy, personal care products, natural remedies, and even as alternatives to traditional cleaning agents or pest control solutions. The study aimed to explore the chemical makeup, antioxidant, and antibacterial properties of Origanum compactum Benth., Salvia officinalis L., and Syzygium aromaticum (L.) Merr. et Perry. Initially, the composition of the three essential oils, O. compactum (HO), S. officinalis (HS), and S. aromaticum (HC) was analyzed using GC-MS technology, revealing significant differences in the identified compounds. α-thujone emerged as the predominant volatile component in the oils, making up 78.04% of the composition, followed by eugenol, which constituted 72.66% and 11.22% of the HC and HO oils, respectively. To gauge antioxidant capabilities, tests involving DPPH scavenging capacity and total antioxidant capacity were conducted. Antioxidant activity was determined through the phosphomolybdate test and the DPPH• radical scavenging activity, with the HO essential oil displaying significant scavenging capacity (IC₅₀ of 0.12 ± 0.02 mg/mL), similar to ascorbic acid (IC₅₀ of 0.26 ± 0.24 mg/mL). Similarly, the TAC assay for HO oil revealed an IC₅₀ of 1086.81 ± 0.32 µM AAE/mg. Additionally, the oils’ effectiveness against four bacterial strains, namely Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus, and Listeria monocytogenes, and five fungi, Geotrichum candidum, Aspergillus niger, Saccharomyces cerevisiae, Candida glabrata, and Candida albicans, was tested in vitro. The examined essential oils generally exhibited limited antimicrobial effects, with the exception of HC oil, which demonstrated an exceptionally impressive level of antifungal activity. In order to clarify the antioxidant, antibacterial, and antifungal effects of the identified plant compounds, we employed computational methods, specifically molecular docking. This technique involved studying the interactions between these compounds and established protein targets associated with antioxidant, antibacterial, and antifungal activities.

This study examines the impact of irrigation water quality on the synthesis of secondary metabolites and the chemical composition of Mentha piperita essential oil (MPEO). Three essential oils from Mentha piperita plants, irrigated with different water sources commonly used for mint irrigation in Morocco’s Oriental region, were analyzed. The water sources were characterized based on various parameters, such as nitrites, nitrates, orthophosphates, chemical oxygen demand (COD), biological oxygen demand (BOD5), pH, and electrical conductivity. The essential oils were extracted using hydrodistillation, and their chemical composition was determined using gas chromatography coupled with mass spectrometry (GC/MS), revealing notable variations among the compositions of the three essential oils. In this study, in silico tests using the Prediction of Activity Spectra for Substances (PASS) algorithm; the absorption, distribution, metabolism, and excretion (ADME) model; and Pro-Tox II were conducted to evaluate the drug-likeness, pharmacokinetic properties, expected safety profile upon ingestion, and potential pharmacological activity of the identified compounds in MPEO. The antioxidant activity of the MPEOs was assessed through a 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging assay and the total antioxidant activity (TAC) method. Additionally, the antimicrobial effectiveness of the essential oils was tested against four bacterial strains (Staphylococcus aureus, Micrococcus luteus, Escherichia coli, Pseudomonas aeruginosa) and four fungal strains (Candida glabrata, Rhodotorula glutinis, Penicillium digitatum, Aspergillus niger), demonstrating moderate to strong activities against the tested strains. This study concludes that regulating irrigation water quality can enhance the production of specific metabolites, making them potentially valuable as antioxidants and antimicrobial agents.

This paper presents a novel cheminformatics approach for the design and synthesis of hydroxyapatite/collagen nanocomposites, which have potential biomedical applications in tissue engineering, drug delivery, and orthopedic and dental implants. The nanocomposites are synthesized by the co-precipitation method with different ratios of hydroxyapatite and collagen. Their mechanical, biological, and degradation properties are analyzed using various experimental and computational techniques. Attenuated total reflection–Fourier-transform infrared spectroscopy, thermogravimetric analysis, and X-ray diffraction unveil the low crystallinity and nanoscale particle size of hydroxyapatite (22.62 nm) and hydroxyapatite/collagen composites (14.81 nm). These findings are substantiated by scanning electron microscopy with energy-dispersive X-ray spectroscopy, confirming the Ca/P ratio between 1.65 and 1.53 and attesting to the formation of non-stoichiometric apatites in all samples, further validated by molecular simulation. The antimicrobial activity of the nanocomposites is evaluated in vitro against several bacterial and fungal strains, demonstrating their medical potential. Additionally, in silico analyses are performed to predict the absorption, distribution, metabolism, and excretion properties and the bioavailability of the collagen samples. This study paves the way for the development of novel biomaterials using chemoinformatics tools and methods, facilitating the optimization of design and synthesis parameters, as well as the prediction of biological outcomes. Future research directions should encompass the investigation of in vivo biocompatibility and bioactivity of the nanocomposites, while exploring further applications and functionalities of these innovative materials.

This study focused on developing an innovative, straightforward, and economical method utilizing a mixture of readily available solvents to extract arborescin (C₂OH₂OO₈) crystals from Artemisia absinthium L. (A. absinthium). The structural elucidation and characterization were conducted using a suite of techniques including IR spectroscopy, CNHSO elemental analysis, scanning electron microscopy and energy dispersive X-ray spectroscopy (SEM-EDS), and mass spectroscopy (MS). Density functional theory (DFT) calculations were employed to determine the molecular properties. Antioxidant activity was measured using the DPPH radical scavenging assay and the β-carotene bleaching test. Antimicrobial efficacy was assessed against four bacterial strains and three fungal strains. The molecular docking approach was employed to predict the probable binding patterns and affinities of arborescin with specific target biomolecules. Employing an array of analytical techniques, examination of the isolated crystal from A. absinthium. led to its comprehensive structural elucidation. IR spectroscopy revealed the presence of distinctive functional groups, including a carbonyl group within the γ-lactone and an epoxy group. CNHSO elemental analysis verified that the crystal contained only carbon, hydrogen, and oxygen, a finding corroborated by SEM-EDS analysis, consistent with the molecular structure of arborescin. Additionally, mass spectrometry confirmed the identity of the compound as arborescin, with a molecular ion with a mass m/z = 248. Quantum-Chemical Descriptors revealed that arborescin is resistant to elementary decomposition under standard conditions. Although arborescin demonstrates a relatively low antioxidant capacity, with an IC50 of 5.04 ± 0.12 mg/mL in the DPPH assay, its antioxidant activity in the β-carotene bleaching test was found to be 3.64%. Remarkably, arborescin effectively inhibits the growth of Staphylococcus aureus and Listeria innocua at low concentrations (MIC = 166 µg/mL). Additionally, it exhibits significant antifungal activity against Candida glabrata, with a minimum inhibitory concentration (MIC) and minimum fungicidal concentration (MFC) of 83 µg/mL and 166 µg/mL, respectively. In this study, arborescin exhibited a robust docking score of −8.1 kcal/mol, indicating a higher affinity compared to ciprofloxacin. This suggests that arborescin has significant potential as a potent antibacterial agent.

This study aimed to characterize the fermentation of commercial xylooligosaccharide (XOS) using Lactiplantibacillus plantarum S61. XOS was utilized as the main carbon source in a modified MRS medium (MRSm) at concentrations of 1%, 2%, 4%, and 6% (w/v). The growth of L. plantarum S61 was tracked daily over a week and compared to a control MRS medium using glucose as the main carbon source. The pH, total free acidity, and biomass were analyzed during fermentation, and the resulting fermentation product was analyzed for its content of fatty acids, total polyphenols, and the production of antioxidant and antimicrobial metabolites. The findings revealed that L. plantarum S61 thrived in MRSm, particularly at a 6% XOS concentration, which was identified as the best condition among the four tested concentrations (1%, 2%, 4%, and 6%). The fermentation of XOS by L. plantarum S61 significantly increased the total phenolic content and antioxidant activity compared to glucose, with the highest phenolic content observed at 6% XOS (6.70 ± 0.01 mg GAE/g). The strains produced various organic acids including lactic, malic, and oxalic acids from glucose and XOS. Notably, the strains yielded a broader range of organic acids with higher contents in the presence of XOS, leading to enhanced antifungal and antibacterial activities compared to glucose. Significant antibacterial activity was observed against Gram-negative bacteria, particularly Salmonella enterica, with inhibition zones of 20.25 mm and 11.75 mm for XOS (5% and 6%) and glucose, respectively. For Gram-positive bacteria, S. aureus and M. luteus exhibited inhibition zones of 20.01 mm for XOS 6% and 10.25 mm for glucose. In terms of antifungal activity, the strongest inhibition was observed against Rhodotorula glutinis, with inhibition zones of 26.00 mm for XOS 6% and 20.04 mm for glucose. The fermentation product of XOS by L. plantarum S61 showed significant inhibitory effects against pathogenic bacteria and yeasts, suggesting its potential application in the manufacturing of preservatives with antifungal properties and pharmaceutical products targeting pathogenic and spoilage yeasts.

The optimization of bioactive compound mixtures is critical for enhancing pharmacological efficacy. This study investigates, for the first time, the combined effects of eugenol, camphor, and terpineol, focusing on their half-maximal inhibitory concentrations (IC₅₀) across multiple biological responses related to diabetes management. Using a mixture design approach, the objective was to determine the optimal formulation that maximizes bioactivity and validate the findings experimentally. A simplex-centroid design was applied to evaluate the combined effects of eugenol, camphor, and terpineol on AAI _IC50, AGI _IC50, LIP _IC50, and ALR _IC50 responses. The desirability function was used to determine the ideal composition. The optimized formulation was experimentally validated using in vitro assays, and IC50 values were measured for each response using standard protocols. Results: The optimal formulation identified was 44% eugenol, 0.19% camphor, and 37% terpineol, yielding IC₅₀ values of 10.38 µg/mL (AAI), 62.22 µg/mL (AGI), 3.42 µg/mL (LIP), and 49.58 µg/mL (ALR). The desirability score (0.99) confirmed the effectiveness of the optimized blend. Experimental validation of the optimal mixture resulted in IC₅₀ values of 11.02 µg/mL (AAI), 60.85 µg/mL (AGI), 3.75 µg/mL (LIP), and 50.12 µg/mL (ALR), showing less than 10% deviation from predicted values, indicating high model accuracy. This study confirms the combined potential of eugenol, camphor, and terpineol, with eugenol and terpineol significantly enhancing bioactivity. The validated formulation demonstrates potential for pharmaceutical and cosmeceutical applications. Future research should explore mechanistic interactions, bioavailability, and in vivo efficacy to support the development of optimized natural compound-based therapies.