Halopteris scoparia is a perennial brown alga widely distributed along both the Moroccan Mediterranean and Atlantic coasts and recognized for its diverse biological activities. This study investigated the influence of solvent polarity on the phytochemical composition, antioxidant capacity, and antidiabetic potential of five extracts (n-hexane, dichloromethane, ethanol, methanol, and water). Total polyphenol, flavonoid, and tannin contents were quantified using colorimetric assays, while HPLC analysis enabled the tentative identification of bioactive compounds. Antioxidant activity was assessed using six complementary in vitro assays, and antidiabetic potential was evaluated through both in vitro and in silico inhibition studies against α-amylase and α-glucosidase. The aqueous extract exhibited the highest total polyphenol and tannin contents and showed the strongest activity in FRAP, ABTS, and metal-chelating assays. The methanolic extract demonstrated the highest activity in DPPH and CUPRAC assays, whereas the dichloromethane extract showed the strongest phosphomolybdenum activity. Ethanolic and dichloromethane extracts exhibited dual inhibitory activity against both α-amylase and α-glucosidase. Molecular docking and molecular dynamics simulations identified sophocarpine, a tentatively identified monocrotaline isomer, and 1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid as the most promising compounds toward both enzymatic targets. These findings highlight H. scoparia as a valuable marine source of antioxidant and antidiabetic agents and support its potential for future pharmacological applications.

Cladostephus spongiosus is a brown alga belonging to the family Cladostephaceae, known for its diverse array of bioactive compounds and broad spectrum of biological activities. This work provides the first comprehensive evaluation of its antidiabetic potential using complementary in vitro and in silico approaches. Five extracts obtained with solvents of increasing polarity were evaluated for their inhibitory activity against the key carbohydrate-hydrolyzing enzymes α-glucosidase and α-amylase. In parallel, nine compounds previously identified from these extracts were investigated through molecular docking, binding interaction analysis, molecular dynamics simulations, and ADMET predictions to elucidate their potential contribution to the observed biological activity. Among the tested extracts, the ethanol extract exhibited the strongest dual antidiabetic activity, showing α-glucosidase inhibition of 4.28 mmol ACAE/g extract, α-amylase inhibition of 0.54 mmol ACAE/g extract in the iodine assay, and an IC₅₀ value of 9.73 µg/mL in the DNSA assay. Computational analyses revealed favorable interactions and stable binding profiles for several compounds, particularly loliolide, isololiolide, herniarin, and monocrotaline isomer, highlighting their potential role in enzyme inhibition. Overall, the findings identify C. spongiosus as a promising marine source of bioactive compounds with potential applications in antidiabetic drug discovery.

The uncontrolled discharge of textile dyes such as Pollen Yellow G (PY-G) and Nile Blue A (NB-A) into aquatic systems poses serious environmental and health risks due to their toxicity, persistence, and resistance to biodegradation. In this study, xanthan gum-grafted poly(acrylic acid) (XG-g-PAA) hydrogel was successfully synthesized and evaluated as an efficient adsorbent for dye removal using batch adsorption experiments. The hydrogel was characterized by SEM, EDX, FTIR, TGA, and BET/BJH analyses, confirming a rough, highly porous, and sponge-like morphology with abundant active sites and good thermal stability up to 250 degrees C, which are favorable for adsorption applications. Under optimized conditions of contact time 60 min, adsorbent dose 0.01 g, initial dye concentration 250 mg/L, temperature 298 K, and pH 6 (PY-G) and 8 (NB-A), the adsorption process exhibited excellent performance. Kinetic analysis showed that the adsorption followed the pseudo-second-order model with R2 > 0.99, indicating chemisorption as the dominant mechanism, while equilibrium data were best fitted to the Langmuir isotherm, yielding maximum adsorption capacities of 327 mg/g for PY-G and 636 mg/g for NB-A. Thermodynamic parameters further supported the adsorption behavior, where Delta H degrees values of 9.396 and 6.450 kJ/mol and Delta S degrees values of 31.32 and 40.53 J/mol. K were obtained for PY-G and NB-A, respectively, while Delta G degrees values decreased from (-220.06 to -1,032.7 J/mol) for PY-G dye and from (-5,422.41 to -7,043.31 J/mol) for NB-A with increasing temperature (293-333 K), confirming that the adsorption process is spontaneous, endothermic, and entropy-driven, consistent with previously reported xanthan-based hydrogel systems showing high adsorption capacities and Langmuir behavior. Furthermore, the hydrogel demonstrated good reusability with only a slight reduction in efficiency after multiple adsorption-desorption cycles. Overall, the results indicate that XG-g-PAA hydrogel is a highly effective, recyclable, and eco-friendly adsorbent for the removal of hazardous dyes from wastewater.

This study aimed to investigate the antioxidant, antidiabetic, anticholinesterase, dermatoprotective effects, and antimicrobial properties of carvone, thymol and camphor. The antioxidant activity of these monoterpenes was performed by six methods: DPPH, FRAP, CUPRAC, MAC, PBD, and ABTS. The antidiabetic potential was assessed through the inhibition of both alpha-amylase and alpha-glucosidase; the inhibition of tyrosinase was assessed to study the dermatoprotective properties, while the antimicrobial efficiency was assessed based on both the agar well diffusion and the microtitration methods. Additionally, in silico investigations combining both molecular docking and dynamics (MD) simulations were conducted to explain the main findings. Thymol demonstrates the highest antioxidant capacity in four of the six assays (FRAP, CUPRAC, ABTS and DPPH). Carvone presents a mechanistically distinct antioxidant profile from thymol, excelling in metal chelation (MAC) and total reducing capacity (PBD), which represents the most scientifically noteworthy finding among the six assays. The three compounds significantly inhibited tyrosinase, with carvone displaying the highest effect (32.518 +/- 4.419 mg KAE/g). A notable efficacy against BChE was exhibited; however, no compound inhibited the AChE enzyme. Moreover, modest inhibition of alpha-amylase was recorded while thymol and camphor exhibited a modest effect on alpha-glucosidase, with comparable values (1.432 +/- 0.023 and 1.431 +/- 0.025 mM ACAE/g, respectively). In addition, carvone has been shown to be highly effective with a bactericidal effect against P. aeruginosa, L. monocytogenes, E. coli and S. aureus, whereas thymol and camphor did not show any effect on the four bacterial strains, whereas no anticandidal effect was reported. Molecular docking demonstrated that carvone, thymol and camphor occupied the active site of the examined enzymes via different interactions, while MD simulation helped to corroborate the in vitro findings. Furthermore, ADMET prediction indicated that carvone, thymol and camphor had favourable ADMET profiles. In summary, carvone, thymol, and camphor may be promising as tyrosinase and alpha-glucosidase inhibitors and/or as lead compounds for developing new semisynthetic drugs for treating diabetes and pigmentation disorders.

In this piece of work, the phytochemical profile of fruit extract of Artemisia santolinifolia was investigated using HPLC and GC-MS analysis. The extract was then subjected to animal’s rat model for its effect on biochemical and hematological parameters in diabetic animals. The GC-MS and HPLC analysis reflect presence of known chemical compounds. The plant extract lowered the blood glucose level to 191.54 and 177.39 mg/dL at test doses of 125 and 250 mg/kg body weight when compared to diabetic animals having blood glucose level of 416.21 ± 4.20 mg/dL. Similarly, the extracts at doses of 125 and 250 mg/kg lowered the cholesterol level to 97.21 and 110.97 mg/dL correspondingly when compared to diabetic animals (217.25 ± 2.14). The fruit extract reversed the biochemical parameters toward normal range. Diabetes influenced the WBC count in the diabetic group, which was reversed by plant extract. A moderate change in RBC level for the diabetic group was also noted. PCV% and Hb levels were also moderately affected by induced diabetes, which were effectively reversed by plant extract. In light of the current study it may be concluded that the extract is rich in phytochemicals which are biologically active and has the ability to reverse the changes that were caused or produced by diabetes.

Background: Diabetes mellitus (DM) is a long-term metabolic disorder that poses a significant challenge to healthcare systems worldwide and is considered one of the top five leading causes of death globally. Objectives: The current study was designed to evaluate the two newly synthesized thiobarbituric acid analogues for anti-hyperglycemic potential. Method: In experimental animal diabetes was induced using alloxan. The compounds designated as SL1 and SL2 were fed to animals to ameliorate the symptoms of induced diabetes. Level of blood glucose and weight of animals along with other biochemical parameters were monitored daily for four weeks. Antioxidant enzymes catalase, superoxide dismutase and malondialdehyde (MDA) levels were also evaluated. Results: Safety profile of compounds SL1 and SL2 was confirmed up to 250 mg/kg. Groups treated with SL1 had a substantial reduction in blood glucose levels (127.25±4.81mg/dL and 115.61±4.65 mg/dL) at respective doses, whereas for SL2 the recorded values were 148.98±4.36 mg/dL and 129.81±4.59 mg/dL (p<0.001). The diabetic group of animals treated with SL1 and SL2 significantly reduced HbA1c (p <0.001), total cholesterol (p<0.001), low-density lipoprotein (LDL), triglycerides (p<0.001), alkaline phosphatase (ALP), bilirubin and creatinine. Furthermore, the activity of superoxide dismutase (SOD) and catalase (CAT) was effectively enhanced in the treated groups (p<0.001). Conclusion: Both the compounds were significantly effective in normalizing the symptoms of induced diabetes and changes brought about in other blood parameters in experimental animals.

This study investigates the green synthesis of cobalt nanoparticles (CoNPs) using Cyperus scariosus root extract and evaluates their photocatalytic, antibacterial, and antioxidant properties. CoNPs were synthesized by reacting cobalt nitrate with the plant extract and characterized using UV-Vis spectroscopy, X-ray diffraction (XRD), Transmission electron microscopy (TEM), and energy-dispersive X-ray spectroscopy (EDX). UV-Vis analysis showed a surface plasmon resonance peak at 270 nm, confirming nanoparticle formation. XRD revealed a face-centered cubic (FCC) crystalline structure with an average crystallite size of 18.9 nm, while TEM confirmed spherical particles ranging from 3.21 ± 0.71 nm. The photocatalytic activity of CoNPs was assessed against methylene blue dye under UV light, achieving 98% degradation within 40 min. Kinetic analysis indicated a first-order reaction with a rate constant of 0.12 min-1. Antibacterial studies using the disk diffusion method showed inhibition zones of 32 mm against Listeria monocytogenes and 30.5 mm against Escherichia coli. MIC values were 64 ± 1.2 µg/mL for L. monocytogenes and 32 ± 1.0 µg/mL for Bordetella bronchiseptica. Antioxidant assays demonstrated strong activity, with a DPPH IC50 of 12.6 µg/mL and a FRAP value of 123.6 µmol Fe2+/g, highlighting the potential of CoNPs for environmental and biomedical applications.

Cladostephus spongiosus (Hudson) C. Agardh is a cosmopolitan brown alga, yet its phytochemical profile and biological potential remain scarcely investigated. This study provides the first comprehensive assessment of C. spongiosus collected from the Moroccan Strait of Gibraltar (Fardioua coastline). Five extracts were evaluated for total phenolic, flavonoid, and tannin contents, and chemically characterized for bioactive compounds, and assessed for antioxidant properties. Nine compounds were identified, several reported here for the first time in C. spongiosus. Among the extracts the ethanolic and the dichloromethane extracts displayed the highest total phenolic and flavonoid contents, with the dichloromethane also exhibiting the strongest ABTS radical scavenging activity (318.07 +/- 5.3 mg/TE g dry extract). The methanol extract demonstrated the strongest anti-DPPH potential. The aqueous extract contained the highest tannin content and showed the greatest metal chelating capacity, as well as the strongest reducing power in the FRAP assay (31.37 +/- 0.20 mg/TE g dry extract). The hexane extract displayed notable reducing power activity in the CUPRAC assay and was the most potent in terms of total antioxidant capacity. Overall, our findings highlight C. spongiosus as promising source of antioxidants and bioactive compounds, underscoring its nutraceutical potential.

The journal retracts the article “Curative effect of catechin isolated from Elaeagnus umbellata Thunb [...]

Background Medicinal plants have been used against diseases due to their protective and curative role since undocumented history. Approximately 50% of anticancer drugs are based on phytoconstituents of medicinal plants. Many bioactive substances with diverse pharmacological activities identified from Catharanthus roseus medicinal plant are actively used against cancer.Aim The aim of this study is to identify and analyze the potential of terpenes as natural inhibitors of breast cancer targeted receptors, which are required for identification of new compounds with enhanced specificity and improved efficacy. Understanding the potential of in silico interactions of selected terpene phytocompounds against breast cancer targets were assessed.Methods The selected identified terpenes from essential oil of Catharanthus roseus were assessed against estrogen receptor, progesterone receptor, and human epidermal growth factor receptor2 by molecular docking, molecular dynamic simulation analysis and by in vitro cytotoxicity analysis. Terpene phytocompounds, which have best docking affinity with breast cancer receptors, were preferable for further MD simulation study.Results After examining the pharmacokinetic characteristics and the outcomes of the toxicity prediction, it was shown that some selected terpene compounds have good potency without toxicity. According to the molecular dynamic simulations, the selected ligands demonstrated dynamical alteration for their particular initial positions at the protein's catalytic site. The receptor-ligand complex similarly displayed minimal changes as compared to the free receptors. Thus, the terpene compounds are highlighted by these data as hits and potential leaders in the medicinal war against breast cancer. The absorption, distribution, metabolism, and excretion properties and AMES toxicity parameters were predicted using the Swiss-ADME system, while the bioavailability radar plots indicated relevant medicinal properties. Gamma terpinene, terpinen-4-ol, and limonene were therefore suggested as prospective lead compounds for additional research in the medication development process with breast cancer receptors against cancer.Conclusion These findings unequivocally demonstrate the high affinity of these terpene compounds for breast cancer targets, which further needs in vivo model testing and pre-clinical trials for cancer treatment.

Breast cancer is the second leading cause of mortality among women worldwide, necessitating the development of innovative therapeutic agents. We synthesized and characterized a triazine core Schiff base (TCSB), N,N',N''tris[(2-hydroxyphenyl)methylene]-1,3,5-triazine-2,4,6-triamine, as a potential breast cancer therapeutic. TCSB was obtained via condensation of melamine with salicylaldehyde and analyzed for solubility, optical (UV-Vis), and structural properties using FTIR, 1H-NMR, and 13C-NMR spectroscopy. To explore its therapeutic potential, we employed bioinformatics tools to investigate the interaction of TCSB with key proteins implicated in breast cancer progression, including EGFR, mTOR, ER alpha, and PR. After in silico analysis, wet lab validation of the anticancer effect of the compound was analysed on double-positive breast cancer cells (MCF7) with MTT assay and a cell adherence assay. Synthesized TCSB showed solubility in DMSO and UV Vis maximum absorbance peak at 334 nm. FTIR spectra show the salicylic aldehyde peaks at 3187 and 3064 cm-1 and triazine peaks at 1609, 1587, and 1557 cm-1. 1H NMR and 13C-NMR spectroscopy further confirm the successful synthesis of the compound in purified form. Docking results revealed strong binding affinities with EGFR, mTOR, PR, and ER alpha, with docking scores of -136.4, -147.5, -146.8, and -134.9, respectively. Molecular dynamics simulations further indicated that the EGFR, mTOR, and PR complexes exhibited greater stability. In vitro, study results showed that TCSB cytotoxicity against breast cancer cells increases with increased concentration and decreases with time. The results provide a strong basis for further validating and developing novel breast cancer therapeutics.

[This retracts the article DOI: 10.1016/j.heliyon.2024.e26104.].

To find potential inhibitors of Naegleria fowleri S-adenosyl-L-homocysteine hydrolase (NfSAHH), a brain-eating parasite, structure-based drug design was adopted. N. fowlerica causes primary amebic meningoencephalitis (PAM), a fatal central nervous system (CNS) disorder if untreated. NfSAHH protein (PDB ID: 5v96), involved in parasite growth and gene regulation, was targeted and screened against 163 metabolites from Gossypium hirsutum (cotton plant). With the aid of different software and web tools, the metabolites were subjected to several analyses. The RMSD was evaluated to validate our molecular docking strategy. Neplanocin A, a common anti-parasitic medication, was used as a reference to select top ligands for post-docking studies. Significant interactions were observed with residues THR-198, HIS-395, and MET-400. The drug-likeness of the top fifty hits was analyzed using Lipinski, Ghose, Veber, Egan, and Muegge rules. The top ten compounds following Lipinski's RO5 were studied regarding medicinal chemistry, pharmacokinetic simulation, and Swiss target prediction. Advanced strategies, including molecular dynamic simulations, binding energy calculations, and principal component analysis, were employed for the top three hits, namely curcumin, heliocide H2, and piceid, which indicated that heliocide H2 is the most promising candidate, while curcumin and piceid may need further optimization to improve their stability. Overall, the top ten phytochemicals, dotriacontanol, melissic acid, curcumin, 6,6'-dimethoxygossypol, phytosphingosine 2, methyl stearate, stearic acid, piceid, heliocide H2, and 6-methoxygossypol, reported in our study, are worthy enough to be subjected to in vivo and in vitro experimentation to find a novel drug to treat PAM.

In present study Azadirachta indica (neem) leaves, seeds and twigs macerated extracts were applied as remedy to minimize fruit decay in terms of evaluating their antifungal potential against different plant pathogenic fungi: Colletotrichum gloeosporioides, Penicillium expansum and Botrytis cinerea. Antifungal assay against plant pathogenic fungi B. cinerea, C. gloeosporioides and P. expansum was carried out by well diffusion method. Percent yield, minimum inhibitory concentration, minimum fungicidal concentration, percent spore germination inhibition and percent reduction of mycelial dry weight were also determined following reported methods. The results revealed that highest zone of inhibition (22.3±0.58 mm) was shown by methanol seeds extract against Botrytis cinerea while n-hexane leaves and twigs extracts showed no antifungal activities. The n-hexane seed extract zone of inhibition was found to be 20±1.5 mm against C. gloeosporioides however n-hexane leaves and twigs extracts were inactive. Methanol seed extract have shown significant inhibition zone (23±01 mm) against P. expansum however chloroform twigs and n-hexane leaves and twigs extract were inactive. Leaves and seeds extract of A. indica inhibited the growth of spores and mycelium of tested fungal strains. About 100% SGI (total inhibition) was recorded for methanolic leaves and seeds extracts against Botrytis cinerea and Sclerotinia sclerotiorum, and n-hexane seeds extract against Colletotrichum capsici. The lowest SGI was recorded (36%) for twigs ethyl acetate extract.

Essential oils (EOs) are bioactive chemicals derived from the extraction of aromatic and medicinal plants. They have many benefits, including antioxidant and antifungal activity. The present study aims to evaluate the phytochemical composition of Tetraclinis articulata (Vahl) Mast., Mentha pulegium L., and Thymus zygis L. with biological evaluation and its molecular docking study. The three species studied were collected from the Taza region in north-eastern Morocco. The chemical composition of the EOs was analyzed by gas chromatography coupled with mass spectrometry, and the antioxidant activity was evaluated by 2,2-diphenyl-1-picrylhydrazyl analysis. The antifungal activity of the studied EOs was tested against apple rot fungi at different concentrations in vitro and in vivo against Botrytis cinerea and Penicillium expansum. Fruit quality parameters and molecular docking of biological activities were also evaluated. The results of this study showed that the EOs of T. articulata (Vahl) Mast. were rich in monoterpenic hydrocarbons (57.71%), whereas M. pulegium L. and T. zygis L. were rich in oxygenated monoterpenes (95.54%). In this study, the EO of T. zygis L. was found to have the highest antioxidant potency (IC50 = 7.60 +/- 0.48 mu g/mL), and the efficacy of the EO of this plant against the two pathogens tested is greater than that of the other two plants. Molecular docking results showed important activity, including ligand binding affinity to the active site of the receptor of each fungal strain, hydrogen bonds, hydrophobic bonds, and interactions for antifungal and antioxidant activities.

PURPOSE:Guanarito mammarenavirus (GTOV) is a highly pathogenic virus that leads to Venezuelan hemorrhagic fever (VHF). Despite being a severe disease, there are currently no commercially available drugs or vaccines for its prevention. METHODS:Here we computationally formulated a mRNA vaccine construct (VC) from the genome of GTOV to produce immunity against its infections. Two proteins, namely zinc-finger motif protein (NP_899220.1), and nucleocapsid protein (NP_899211.1) were screened as potential candidates for downstream analysis. RESULTS:We determined the T and B cell epitopes of the candidate proteins. The resulting epitopes were analyzed, and the best epitopes were utilized in the formation of the peptide vaccine construct. The secondary and tertiary structures of the peptide construct were predicted and validated. Docking was conducted to check the binding energy of the designed peptide vaccine with the human immune receptors, namely TLR2 and TLR4. Our designed vaccine showed stable interactions with the HLA molecules, as verified through normal mode and MD simulation analysis. The immune simulation results indicated a positive immune response against the construct. A potentially stable mRNA vaccine was formulated by adding of sequences such as the Kozak, Goblin 5' UTR, tPA-signal peptide, MITD, 3' UTRs, and a poly(A) tail to the peptide vaccine construct. Lastly, the expression probability of the mRNA vaccine was confirmed in the expression system of E. coli strain K12. CONCLUSION:The designed vaccine showed the potential to elicit an immune response against the GTOV infection; however, experimental validation is recommended to verify the in-silico findings of this study.

With the growing demand for industrialization, hazardous colored effluents from leather, and textile industries are released into water reservoirs which causes harm to plants, animals, and human beings. Therefore, current research work is focused on the development of a novel anionic catalyst based on poly (glycidyl methacrylate-f-Gum Arabic-co-Gellan Gum)-Ag nanoparticles for remediation of methylene blue (MB) and methyl orange (MO) dyes from wastewater through reduction. The catalytic efficiency for the removal of MB and MO was investigated and inferred that hybrid hydrogel shows excellent catalytic efficiency toward cationic dye (MB) as compared to anionic dye (MO). % removal obtained for MB and MO was 94.81 +/- 0.713% and 66.39 +/- 0.413% respectively. Maximum removal attained toward MB was due to opposite charges which enable the interaction between hybrid hydrogel and toxic dye. The order of kinetics was investigated and inferred that removal through catalysis follows second-order-kinetics. The stability and recycling nature of 0.012 g of hybrid hydrogel was investigated for the removal of dyes which reveals that it is cost-effective and can be used various times after washing with double distilled water. Therefore, such high catalytic efficiency makes it a potential candidate for the degradation of organic pollutants in wastewater treatment on an industrial scale.

Herein, Sensor RN2 was prepared by condensation of 2-hydroxy-1-naphthaldehyde and 2-chloroaniline and well characterized by FTIR, PXRD, 1H NMR, and 13C NMR. Photophysical investigation reveals that sensor RN2 exhibits remarkable colorimetric and fluorometric "turn-on" behavior towards Cu2+ with high selectivity and sensitivity in the presence of other examined metal ions. The stoichiometric ratio was determined to be 2:1 for RN2 and Cu2+ based on the Job plot, DFT and HRMS analysis. The detection limit for Cu2+ reached the nM level. The binding constant of RN2 with Cu2+ was 2.55 x 1011 M- 2. RN2 was successfully applied for quantitative recognition of Cu2+ in biological and environmental samples. The test strips based on RN2 were fabricated, which could act as an efficient and convenient Cu2+test kit.

This research work reports on the synthesis, characterization, cellular interaction, and anti-microbial properties of a supramolecular macrocyclic amphiphile (SMA) using cefixime as a model hydrophobic drug. The macrocycle was synthesized via the cyclization reaction of alkylated vanillin and resorcinol. The SMA was characterized employing spectroscopic techniques, including ESI-MS, FT-IR, and 1H-NMR spectroscopy. Using a Zetasizer, the mean diameter, average size, polydispersity index, and zeta potential of cefixime-loaded and unloaded vesicles of SMA were measured. The morphology of drug-loaded vehicles was examined using atomic force microscopy (AFM). NIH/3T3 cell lines were used to investigate cellular compatibility, and fresh blood was used to measure blood hemolysis. The experimental results revealed that at the highest concentration (1000 mu g/mL), the hemolysis rate of synthesized SMA was 19.12% +/- 1.88%, compared with 28.25% +/- 1.89% hemolysis for the standard Tween 80. Similarly, SMA at a concentration of 1000 mu g/mL demonstrated 66.89% +/- 1.18% cell viability with 3T3 cells, whereas Tween 80 showed 56.31% +/- 1.22% cell viability after 24 h. The antimicrobial activity of loaded SMA against Escherichia coli demonstrated greater antimicrobial potential than the cefixime formulation alone.

[This retracts the article DOI: 10.1016/j.heliyon.2023.e21222.].