Search Results (267)

Date palm (Phoenix dactylifera L.) by-products from bioethanol production represent an underutilized resource rich in bioactive molecules. This study aims to their valorization through characterization of polysaccharides and phenolic compounds from the Medjool variety, both before and after yeast fermentation for bioethanol production. Three sequential types of by-products were analyzed—Ext1 (post hot-extraction), Ext2 (post fermentation), and Ext3 (post distillation)—and compared with Dat-Me. High Performance Liquid Chromatograp-Diode Array Detector-Mass Spectrometry (HPLC-DAD-MS) analysis allowed identifying 22 phenolic compounds, primarily cinnamic acid derivatives and glycosylated flavones such as luteolin and chrysoeriol. Fermentation increased total phenolic content from dry weight, while leading to an improved polysaccharide recovery (i.e., from 14.2% to 42.1% dry weight). Two polysaccharide fractions (F1 and F2) were isolated and characterized by ¹H-NMR and Dynamic Light Scattering (DLS). F1 is a pectic polysaccharide, with a galacturonic acid content ranging from 24.2% (Ext3) to 52.2% (Dat-Me), a degree of methylation (DM) between 34.4 and 50.6%, and a degree of acetylation (DA) of 23.6–42.2%. F2 consists of a non-pectic polysaccharide, characterized by a low galacturonic acid content (5.6–6.8%) and a DM of 12.6–47.1%, but it is highly acetylated, with a DA ranging from 90.1 to 93.3%. DLS analysis confirmed fermentation-induced depolymerization, with molecular weights ranging from 6.6 × 10⁴ to 8.5 × 10⁵ KDa for both the fractions. Overall, Medjool date by-products obtained after bioethanol production represent a sustainable source of high-value phenolic antioxidants and polysaccharides with different structures suitable for future applications in food, pharmaceutical, and cosmetic formulations. Full article

Background: Chrysopogon zizanioides (L.) Roberty (vetiver) is a perennial medicinal grass with deep aromatic roots traditionally used for several ailments. Its root essential oil (CZEO) is rich in phytochemicals with documented antimicrobial, anti-inflammatory, and antioxidant activities. Although its anticancer potential remains underexplored, the complex phytochemical profile of CZEO positions it as a promising multi-target therapy, particularly for colorectal (CRC) and lung cancers where resistance and pathway redundancy often limit conventional treatments. Therefore, this study aimed to investigate the phytochemical composition and antiproliferative activity of CZEO from Qatar against colorectal (HCT-116) and lung (A549) cancer cells and to elucidate its molecular targets and mechanisms of action in CRC and lung cancer using network pharmacology and in silico approaches. Methods: CZEO was extracted by steam distillation and characterized using GC–MS. In vitro proliferation assays with HCT-116 colorectal and A549 lung cancer cells were conducted using the Alamar Blue assay. The ten most abundant phytochemicals identified by GC–MS were assessed for drug-likeness and ADMET properties and further analyzed through network pharmacology, molecular docking, and molecular dynamics (MD) simulations to elucidate the molecular targets and mechanisms underlying CZEO’s anticancer activity. Results: GC-MS profiling identified 40 compounds, predominantly sesquiterpenoids (93%), including khusimol, β-eudesmol, α-vetivone, and rosifoliol. CZEO inhibited cancer cell viability in a dose-dependent manner, with IC₅₀ values of 62.95 ± 2.19 µg/mL for HCT-116 and 167.82 ± 6.51 µg/mL for A549 cells, demonstrating greater potency against colorectal cancer. CZEO did not affect the growth of normal human neonatal fibroblasts (HDFn), suggesting potential selectivity for cancerous cells. ADMET predictions indicated favorable pharmacokinetics and low toxicity of CZEO’s top 10 abundant compounds (TACs). Network pharmacology revealed 373 and 394 overlapping gene targets between TACs and lung and colorectal cancer, respectively. The overlapping genes were used to construct a protein–protein interaction (PPI) network to identify hub genes. STAT3 and AKT1 consistently emerged as common top-scoring hub genes in both cancers. Molecular docking of TACs showed strong binding affinities of rosifoliol and α-vetivone to AKT1 (−6.20 and −5.93 kcal/mol, respectively) and STAT3 (−5.19 and −5.09 kcal/mol, respectively), surpassing reference inhibitors. MD simulations confirmed stable ligand–protein interactions and structural stabilization, particularly with α-vetivone. Conclusions: CZEO from Qatar exhibits potent antiproliferative activity against colorectal and lung cancer cells, supported by a sesquiterpenoid-rich phytochemical profile. Integrative computational analyses highlight AKT1 and STAT3 as key molecular targets, with rosifoliol and α-vetivone emerging as promising lead compounds. These findings support CZEO as a natural, multi-target anticancer agent, warranting further mechanistic and in vitro and in vivo validation. Full article

Traditional QSAR modeling relies solely on molecular descriptors, neglecting the biological state of target organisms. While prior approaches have integrated biological data with molecular features for activity prediction, we developed TransQSAR-pf, a methodological framework that integrates Plasmodium falciparum transcriptomic stress signatures with molecular descriptors to construct biologically informed activity prediction models. Applied to 125 triazolopyrimidine derivatives, the framework distilled 764 transcriptomic features into 13 key predictors through Boruta selection, constructing an interpretable model (R² = 0.762, RMSE = 0.470) that demonstrated improved performance over the baseline QSAR-only model (R² = 0.719, RMSE = 0.529). Biological mapping revealed that 71.2% of feature importance derived from conserved unknown-function genes, representing largely uncharacterized stress response pathways that correlate with compound efficacy and warrant experimental characterization, demonstrating the framework’s utility for generating mechanistic hypotheses. This work presents a novel computational pipeline for building biology-aware QSAR models that prioritize experimental targets for antimalarial discovery. Full article

Background: Molecular subtyping of breast cancer usually relies on transcriptomic profiles, a method constrained by limitations in robustness and clinical applicability. While somatic point mutations represent a stable genomic alternative, their predictive utility is hindered by high dimensionality, extreme sparsity, and weak single-gene associations. Methods: Here, we present deepGene-BC, a deep learning framework that synergizes a pathway-informed feature selection strategy with a hybrid neural network tailored for sparse binary data. To distill sparse genome-wide mutations into a compact and interpretable feature set, deepGene-BC integrates mutation recurrence filtering, curated pathway priors, and mutual information-based gene prioritization. These refined features are subsequently modeled using a specialized hybrid architecture designed to capture complex linear effects, feature interactions, and higher-order nonlinear patterns. Results: When benchmarked against an independent test set (n = 273) from the TCGA breast cancer cohort, deepGene-BC achieved an overall accuracy of 77.3% and an average sensitivity of 75.2%, accompanied by a strong overall discriminative performance (macro-averaged AU-ROC = 0.94, 95% CI: 0.92–0.96). Conclusions: By effectively combining biologically informed feature engineering with deep learning, deepGene-BC holds significant promise for non-invasive molecular stratification and precision oncology. Full article

The reliance on synthetic repellents such as N,N-diethyl-meta-toluamide (DEET) has raised health and environmental concerns, prompting the search for safer, plant-based alternatives. Catnip (Nepeta cataria L.), a rich source of iridoid monoterpenes, particularly nepetalactones, known for strong insect-repellent activity. However, their efficient extraction and molecular mechanisms in insect inhibition remains challenging. This study examined the chemical composition, protein–ligand interactions, and safety profiles of nepetalactones in comparison with DEET, with particular focus on mosquito odorant-binding proteins (OBPs) from Anopheles gambiae (AgamOBP), Culex quinquefasciatus (CquiOBP), and Aedes aegypti (AaegOBP). GC–MS/MS analysis identified nepetalactone isomers as the predominant constituents in catnip extracts obtained via steam distillation and olive oil extraction from dried leaves. Molecular docking results indicated that cis,cis-, cis,trans-, and nepetalactone isomers exhibited higher binding affinities toward the target OBPs than DEET. Furthermore, molecular dynamics simulations confirmed that all nepetalactone–OBP complexes exhibited stable conformations characterized by low average RMSD values and persistent hydrogen bond formation. Notably, cis,trans-NL–AaegOBP, NL–AaegOBP, and cis,cis-NL–AgamOBP complexes displayed lower binding free energies (ΔG_MM-PBSA) compared to DEET. These findings suggest that nepetalactones stabilize OBP–ligand interactions while inducing subtle conformational flexibility, potentially disrupting mosquito odorant recognition in a manner distinct from DEET. ADMET predictions indicated that nepetalactones exhibit favorable absorption, distribution, and safety profiles with reduced predicted toxicity compared to DEET. Collectively, these results establish nepetalactones as promising candidates for the development of effective, safe, and sustainable plant-based repellents. Full article

To investigate the effect of a polysaccharide-based composite film (ASC) composed of Alpinia oxyphylla polysaccharide (its molecular weight was approximately 4.07 kDa, and the monosaccharide composition was predominantly glucose and galacturonic acid), sodium alginate, and calcium chloride on the storage quality of shrimp surimi, this study compared the preservation efficacy of the ASC film with that of treatments using chitosan, potassium sorbate, ascorbic acid, sodium alginate, Alpinia oxyphylla polysaccharide, and distilled water. Samples were stored at 4 °C for 12 days, and evaluations were conducted by measuring film structural characteristics and quality indicators of shrimp surimi. Results showed that the ASC groups (where Alpinia oxyphylla polysaccharide was added at 20%, 30%, and 40% of the sodium alginate mass, designated as ASC 20%, ASC 30%, and ASC 40%) significantly outperformed the control group across all quality indicators. The ASC 30% group demonstrated the best overall preservation performance, effectively delaying oxidative browning, protein degradation, lipid oxidation, and microbial growth in shrimp surimi. The ASC 40% group exhibited particularly strong antibacterial effects, while the ASC 20% group also showed stable preservation performance. The composite film combines the antioxidant and antibacterial activities of Alpinia oxyphylla polysaccharide with the barrier and moisture-retention properties of sodium alginate, forming a stable three-dimensional network structure through calcium chloride cross-linking. It is superior to single/individual chemical preservatives in terms of film-forming ability, functionality, and safety, providing a natural, effective, and environmentally friendly preservation approach for shrimp surimi and other aquatic products. It also offers a theoretical foundation and practical reference for the development of natural preservation technologies in the food industry. Full article

Tomato leaf diseases cause substantial yield and quality losses worldwide, yet reliable detection in real fields remains challenging. Two practical bottlenecks dominate current research: (i) limited data, including small samples for rare diseases, class imbalance, and noisy field images, and (ii) multimodal heterogeneity, where RGB images, textual symptom descriptions, spectral cues, and optional molecular assays provide complementary but hard-to-align evidence. This review summarizes recent advances in tomato leaf disease detection under these constraints. We first formalize the problem settings of limited and multimodal data and analyze their impacts on model generalization. We then survey representative solutions for limited data (transfer learning, data augmentation, few-/zero-shot learning, self-supervised learning, and knowledge distillation) and multimodal fusion (feature-, decision-, and hybrid-level strategies, with attention-based alignment). Typical model–dataset pairs are compared, with emphasis on cross-domain robustness and deployment cost. Finally, we outline open challenges—including weak generalization in complex field environments, limited interpretability of multimodal models, and the absence of unified multimodal benchmarks—and discuss future opportunities toward lightweight, edge-ready, and scalable multimodal systems for precision agriculture. Full article

Enteric viruses in wastewater remain a persistent public health threat. Conventional treatments often achieve only modest viral log₁₀ reductions and can generate toxic disinfection byproducts, but high-energy advanced processes are often unaffordable. Antiviral phytoremediation, which involves virus removal mediated by plants and their rhizosphere microbiota, offers a low-cost, low-energy alternative; however, it has scarcely been studied. A bibliometric analysis of ~23,000 wastewater treatment studies (1976–2025) identified only 30 virus-targeted records within plant-based treatment branches, representing ~0.13% of the total corpus. This critical review structures antiviral phytoremediation into a four-barrier framework: (i) sorption/filtration, (ii) rhizosphere-mediated inactivation, (iii) plant internalization, and (iv) intracellular degradation. Pilot and full-scale studies provide strong support for the first two barriers, whereas evidence for internalization and intracellular degradation is limited, mainly laboratory-based, and often inferred from molecular rather than infectivity assays. Standalone constructed wetlands typically achieve ~1–3 log₁₀ virus reductions, but hybrid configurations that combine wetlands with complementary processes achieve ~3–7 log₁₀ reductions, with performance varying between enveloped and non-enveloped viruses and across climates. This review distills design principles for cost-effective hybrid systems and identifies methodological and governance priorities, positioning rigorously designed phytoremediation as a scalable part of climate- and pandemic-resilient wastewater infrastructure. Full article

Polymeric membranes based on chitosan (Cs) were extracted from shrimp shells and evaluated. These membranes were modified using polyethylene glycol (PEG), polyvinylpyrrolidone (PVP), and glycerol (Gly) and crosslinked with glutaraldehyde (GA) to examine their suitability for water filtration processes. The Cs exhibited high purity, a total nitrogen content of 6.49%, and an average molecular weight of 456 kDa, all of which are suitable for membrane formation. Four membranes (Cs-GA, B2: Cs-PEG, B5: Cs-PEG-PVP, and B7: Cs-Gly) were characterized by means of FTIR, SEM, AFM, thickness, contact angle, tensile testing, TGA, DSC, and filtration with distilled water at 4.83 bar. B2 and B5 showed thicknesses of 207 and 190 μm and contact angles of 56.7° and 58.9°, lower than that of Cs-GA (89.4°). In filtration, B2 achieved a flux of 2222.70 LMH, a permeance of 460.19 LMH·bar⁻¹, and a hydraulic resistance of 8.79 × 10¹¹ m⁻¹, while Cs-GA, B5, and B7 exhibited fluxes of 24.10, 40.43, and 24.77 LMH, respectively, permeances of 9.75, 8.37, and 5.13 LMH·bar⁻¹, and hydraulic resistances of 4.15 × 10¹³, 4.83 × 10¹³, and 7.89 × 10¹³ m⁻¹, in the same order. Overall, membranes B2 and B5 are recognized as the most promising for water filtration under pressured operating conditions. Full article

An ethnobotanical survey in the northern mountainous region of Vietnam identified four Elsholtzia species, E. blanda, E. ciliata, E. communis, and E. penduliflora, growing naturally above 1500 m and traditionally used by local ethnic communities to treat skin-related ailments. This study investigates their essential oil possible chemotypes, antimicrobial properties, and potential mechanisms of action through molecular docking. Essential oils obtained by steam distillation were analyzed using GC–MS. E. blanda (yield 1.17%) was characterized by high levels of 1,8-cineole (29.0%) and camphor (17.0%). E. ciliata (1.02%) represented a possible limonene-dominant chemotype (71.0%). E. communis (1.91%) contained an exceptionally high proportion of rosefuran oxide (86.2%), whereas E. penduliflora (0.91%) exhibited a pronounced 1,8-cineole chemotype (92.1%). All essential oils showed antimicrobial activity against Staphylococcus aureus (MSSA and MRSA), Escherichia coli, and Candida albicans, with MIC values ranging from 0.4% to 3.2%. Except for E. ciliata against C. albicans, MBC/MIC and MFC/MIC ratios ≤ 4 indicated predominantly bactericidal or fungicidal effects. Molecular docking further identified nine of twenty-eight detected constituents as strong binders to microbial target proteins. These findings expand current knowledge on possible chemotypic diversity within the genus, particularly the discovery of a high-altitude limonene chemotype in E. ciliata and the identification of E. penduliflora as a rich natural source of 1,8-cineole. The convergence of chemical, biological, and in silico evidence supports the ethnomedicinal relevance of Elsholtzia species and highlights their potential as candidates for developing natural antimicrobial agents. Full article

The integration of bioethanol into transportation fuels requires efficient purification methods to overcome the ethanol–water azeotrope, which cannot be separated by conventional distillation. Pervaporation has become an attractive alternative, offering high selectivity while minimising energy consumption. To further improve membrane performance, this study analyses sodium alginate-based hybrid membranes containing binary mixtures of chromite selenides with varying magnetic properties (ZnCr₂Se₄, CdCr₂Se₄, and CuCr₂Se₄). Pairwise combinations of these fillers were introduced to create complex magnetic structures that can influence polymer–filler interactions and molecular transport. Structural, magnetic, and functional characterisation showed that membrane properties were strongly dependent on the type and proportion of fillers. In particular, the CdCr₂Se₄ with CuCr₂Se₄ combination exhibited the most favourable balance between permeation flux and selectivity, achieving the highest parameters, including pervaporation separation index (PSI) reaching 747 kg·m⁻²·h⁻¹. This superior performance is attributed to the synergistic interaction of these two magnetic fillers, which enhances membrane selectivity while maintaining its integrity. This work presents a novel approach to membrane-based separation, advancing the development of energy-efficient, environmentally sustainable bioethanol purification technologies. Full article

Essential oils (EOs) are volatile, aromatic, and hydrophobic extracts of plant origin, known for their complex chemical composition, which often includes over 300 natural molecules with low molecular weights. They are extracted from various plant organs through physical–mechanical processes or dry distillation, and their qualitative composition and quantity change depending on the species, cultivar, and environmental growth conditions. They play a key role in plants’ response to abiotic stresses, such as drought and salinity, whose effects are intensified by climate change. Several studies showed that drought and salinity can increase or decrease EO production, depending not only on the plant species but also on the severity of the stress; in fact, in many crops an enhancement of EO synthesis was often observed under mild stress, whereas moderate or severe stress reduced production. For a few years, EOs have been considered important biostimulants and bioprotectors, capable of replacing chemical pesticides in sustainable agriculture. Consequently, seed pre-treatments (e.g., seed priming or seed coating) with EOs may represent promising tools to improve germination, stress tolerance, and crop productivity under stress conditions. Nevertheless, the high costs of extraction of EOs and the little evidence collected from field experiments still limit their use in agronomic applications. The aim of this review was to gather the most important information, published over the last ten years, concerning the effects of drought and salinity on the production of EOs and their use as biostimulants. This review critically examines the available literature, highlighting a positive perspective towards the adoption of natural approaches to reduce the environmental impact of agricultural production. Current results indicate encouraging progress in the application of EOs as biostimulants; however, further studies are needed to verify their effectiveness in real agronomic environments. Full article

Mercury exposure has been linked to male infertility. Given that mercury chloride (HgCl₂) may promote an oxido-inflammatory milieu associated with pathophysiological derangements, it is hypothesised that Thymoquinone (TQ), an antioxidant and anti-inflammatory agent, may mitigate the gradual harmful effects of mercury exposure on rat testes, epididymis, and hypothalamus, as these organs are vital to reproductive function. To test this hypothesis, 40 rats (strain: Wistar; sex: male) were randomly assigned to five cohorts of eight rats each. After a 7-day acclimation, treatments were dispensed for 28 consecutive days accordingly: Cohort I: distilled water only, as control; Cohort II: HgCl₂ only (20 µg/mL); Cohort III: TQ only (2.5 mg/kg); Cohort IV: HgCl₂ + TQ (20 µg/mL + 2.5 mg/kg); and Cohort V: HgCl₂ + TQ (20 µg/mL + 5 mg/kg). Co-treatment with TQ preserved the body and organ weight of the HgCl₂ exposed animals. However, TQ did not reduce HgCl₂-induced dysfunction in sperm function and morphology. The serum follicle-stimulating hormone (FSH), luteinising hormone (LH), and testosterone were increased significantly (p < 0.05) by TQ co-treatment, while decreasing the prolactin level. TQ administration also increased (p < 0.05) testicular enzymes, including alkaline phosphatase (ALP), lactate dehydrogenase (LDH), acid phosphatase (ACP), and glucose-6-phosphate dehydrogenase (G6PD) activities, which HgCl₂ decreased. TQ administration increased (p < 0.05) HgCl₂-induced decreases in catalase (CAT), superoxide dismutase (SOD), glutathione peroxidase (GPx), glutathione (GSH), glutathione-s-transferase (GST), and total sulfhydryl group (TSH) levels in the testes, epididymis, and hypothalamus of experimental rats. Further, TQ reduced HgCl₂-mediated increases in RONS-reactive oxygen and nitrogen species; LPO–lipid peroxidation; PC–protein carbonyl formation; and XO–xanthine oxidase activity. Furthermore, levels of inflammatory biomarkers, including tumour necrosis factor alpha (TNF-α), nitric oxide (NO), interleukin-1 beta (IL-1β), and myeloperoxidase (MPO), were decreased (p < 0.05) in the co-treated groups, with a higher dose of TQ (5.0 mg/kg) showing a more pronounced protective effect. Additionally, TQ co-administration increased Bax and decreased Bcl-2 and p53 protein levels (p < 0.05), thereby protecting the rats’ testes, epididymis, and hypothalamus from HgCl₂-induced apoptosis. Molecular docking simulation analysis revealed TQ interaction dynamics with PPAR-α and PPAR-δ to suppress NF-kB-mediated pro-inflammatory sequela as well as activate Nrf-2-mediated antioxidant defence system. These predicted biological effects of TQ resonate with the findings from the in vivo studies. Therefore, supplementation with TQ may help reduce chemical-induced toxicities, including HgCl₂‘s reproductive toxicity. Full article

Since H₂O and Ethylene Glycol Monomethyl Ether (EM) form a minimum-boiling azeotrope, 1-pentanol, 1-hexanol, and 1-heptanol are selected as entrainers to separate the azeotropic mixture (H₂O/EM) using azeotropic distillation. The binary vapor liquid equilibrium (VLE) data were determined at 101.3 kPa, including H₂O/EM, EM/1-pentanol, EM/1-hexanol, EM/1-heptanol, H₂O/1-pentanol, H₂O/1-hexanol and H₂O/1-heptanol. Meanwhile, the Herington area test was used to validate the thermodynamic consistency of the experimental binary data. The VLE data for the experimental binary system were analyzed using the NRTL, UNIQUAC, and Wilson activity coefficient models, showing excellent agreement between predictions and measurements. Finally, molecular simulations were employed to calculate interaction energies between components, providing insights into the VLE behavior. The azeotropic distillation process was simulated using Aspen Plus to evaluate the separation performance and determine the optimal operating parameters. Therefore, this study provides guidance and a foundational basis for the separation of H₂O/EM systems at 101.3 kPa. Full article

Dioscorea polystachya (Chinese yam) is a crop valued for both medicinal and edible purposes, and exhibits rich genetic diversity. However, research into its germplasm resources remains understudied, and molecular breeding efforts lag behind. To bridge this gap, this study employed an integrated approach, combining the analysis of 23 phenotypic traits (17 qualitative and 6 quantitative) with genotyping using 19 polymorphic SSR markers. This combined strategy was applied to 53 accessions collected across 16 Chinese provinces to assess genetic diversity, population structure, and marker–trait associations. Phenotypic analysis revealed high diversity, with the Shannon diversity index (I) ranging from 0.09 to 1.15 for qualitative traits and from 1.45 to 1.79 for quantitative traits. Tuber traits exhibited the highest variability (with a CV up to 71.45%), indicating significant potential for yield improvement. Principal component analysis distilled phenotypic variation into eight principal components (accounting for 73.13% of the cumulative variance), and elite germplasm (e.g., DP24, DP52) was selected for breeding based on this analysis. Stepwise regression prioritized eight core evaluation traits (e.g., flowering rate, tuber length). SSR markers amplified 80 alleles (mean 4.211/locus), showing moderate genetic diversity (He = 0.529, PIC = 0.585). Population structure analysis divided accessions into two subpopulations, correlated with geographic origins: Group 1 (northern/southwestern China) and Group 2 (central/eastern China), reflecting adaptation to local climates and human selection. Association analysis identified 10 SSR loci significantly linked (p < 0.01) to key traits, including YM07_2 (flowering, R² = 13.94%), YM37_2 (leaf margin color, R² = 19.03%), and YM19_3 (leaf width, R² = 19.34%). This study establishes a comprehensive genetic framework for Chinese yam, offering molecular tools for marker-assisted breeding and strategies to conserve high-diversity germplasm, thereby enhancing the utilization of this orphan crop. Full article