Compounds

Stenocereus fruits are appreciated for their flavor and color, and their cultivation is highly sustainable, as they grow in arid zones without the need for fertilizers or agrochemicals. However, their nutritional and bioactive composition remains underexplored. This study evaluated the physicochemical and nutritional properties, bioactive compound content, and antioxidant capacity (AOX) of Stenocereus thurberi (red, white, purple, and orange), Stenocereus martinezzi (red), and Stenocereus gummosus (red). All fruits exhibited low total soluble solids (12.6 ± 0.2–14.7 ± 0.3 °Brix), acidity (0.81 ± 0.03–1.12 ± 0.03%), and moderate dietary fiber content (3.71 ± 0.05–4.86 ± 0.09%). S. martinezzi stood out for its high levels of betalains (33.7 ± 0.65 mg/100 g_fw), vitamin E (84.7 ± 0.2 µg/100 g_fw), and vitamin C (147.6 ± 11.4 mg/100 g_fw). At the same time, potassium, magnesium, and calcium were the predominant minerals in all samples. S. gummosus showed the highest total soluble phenols (120.6 ± 2.2 mg/100 g_fw) and was also notable for its flavonoid content. Flavonoids, hydroxycinnamic, and hydroxybenzoic acids were detected in all fruits. Red fruits had the highest AOX levels, followed by white, orange, and purple varieties. In conclusion, these fruits are nutritious, low in sugars, and rich in bioactive compounds, suggesting their potential as functional foods, particularly beneficial for individuals with chronic degenerative diseases. Full article

The influence of vanadium substitution on the structure, elastic, mechanical, and magnetic behavior of lithium ferrite (Li_0.5+xV_xFe_2.5−2xO₄; x = 0.00–0.2) was systematically studied. X-ray diffraction (XRD) was used to investigate the crystal structure, and infrared spectroscopy (IR) was used to determine the cation distribution between the two ferrite sublattices, in addition to the elastic and mechanical behavior of Li_0.5+xV_xFe_2.5−2xO₄ ferrites. X-ray analysis revealed a monotonic decrease in lattice parameter from 8.344 Å to 8.320 Å with increasing V⁵⁺ content, confirming lattice contraction and stronger metal–oxygen bonding. Despite a moderate increase in porosity (from 6.9% to 8.9%), the elastic constants C₁₁ and C₁₂ increased, indicating improved stiffness and reduced compressibility. The derived Young’s, bulk, and rigidity moduli rose with the doping of V⁵⁺. Correspondingly, the longitudinal, shear, and mean velocities (V_l, V_s, and V_m) increased. The Debye temperature also showed a linear rise from 705 K to 723 K with V⁵⁺ doping, directly reflecting enhanced lattice stiffness and phonon frequency. Furthermore, both the saturation magnetization (M_S) and the initial permeability (μ_i) increased up to V⁵⁺ concentration x = 0.1 and then decreased. Curie temperature (T_C) decreased with increasing V⁵⁺ concentration, while both the saturation magnetization (M_S) and the initial permeability (μ_i) increased up to V⁵⁺ concentration x = 0.1 and then decreased, while the coercivity (H_C) showed the reverse trend. These results confirm that V⁵⁺ incorporation significantly enhances the Li ferrite, improving its elastic strength, lattice energy, thermal stability, and magnetically controlling properties and making them suitable for a variety of daily uses such as magneto-elastic sensors, high-frequency devices, and applications requiring mechanically robust ferrite materials. Full article

The purpose of this work was to study water-soluble platinum complexes as potential therapeutic agents. We used water-soluble platinum(II) complexes containing sulfonated N-heterocyclic carbene ligands (NHC), applied on two human cell models: human NB4 acute promyelocytic leukemia and PC3 prostatic cancer cells. We studied the toxic effects on these two types of human tumor cells. We analyzed metabolic activity, membrane damage, cell cycle, DNA fragmentation and programmed cell death. In human NB4 leukemia cells, the water-soluble dimethyl NHC complex 5Me proved highly toxic. It extinguished cell metabolism at 1 mM for 24 h. This treatment gave rise to the presence of fragmented DNA (subdiploid DNA). This compound promoted programed cell death in 60% of the cells. At longer times, the treatments produced neither higher fragmentation of DNA nor augmented apoptosis. 5Me complex, at 100 µM, showed slight toxicity on NB4 cells. In PC3 cells, dimethyl complex 5Me (1 mM for 24 h) is less toxic (reduced DNA fragmentation and programmed cell death) than in NB4 cells. Mono-NHC complexes 4 and 5 treatments at a high concentration for 24 h on PC3 cells produced apoptosis (30% of the cells) but their damage on cell permeability and DNA fragmentation was weak. Thus, PC3 cells are more resistant to NHC platinum(II) complexes than NB4 cells. Full article

This study explores the application of lattice structures as internal support architectures in the fabrication of Inconel 718 components via Laser Powder Bed Fusion (L-PBF), building upon previous research on beam-based FCCZ supports. Two representative lattice typologies were investigated: the node and beam-based FCCZ (face centered cubic with Z direction reinforcement struts) structure and the triply periodic minimal surface (TPMS) Schoen Gyroid cell. The aim was to assess how the transition from a discrete beam-node architecture to a continuous surface topology influences manufacturability, thermal stability, and mechanical performance. Finite Element Method (FEM) simulations in Ansys accurately predicted distortions and residual stresses during the L-PBF process, showing strong agreement with stereomicroscope measurements. Specifically, the maximum directional deformation reached 0.32 mm for the FCCZ sample versus 0.17 mm for the Gyroid, with corresponding peak residual stresses of 1328 MPa and 940 MPa, respectively. After fabrication, the samples underwent solution treatment and double aging according to AMS 2774 and AMS 5662 standards. Vickers microhardness increased from about 320 HV0.3 in the as-built condition to 500 HV0.3 after heat treatment (+55%), with overall porosity remaining below 1%. Microstructural analysis using optical microscopy (OM), scanning electron microscopy (SEM), and transmission electron microscopy (TEM) revealed that heat treatment partially homogenized the microstructure but did not achieve complete recrystallization, leaving localized dendritic regions and undissolved Laves phases, particularly near the lattice. The precipitation of γ′ and δ phases enhanced hardness and mechanical uniformity, as confirmed by Vickers microhardness testing. Quantitatively, the Gyroid topology exhibited approximately 40% lower deformation and defect density than the FCCZ structure, confirming its superior manufacturability and thermal stability. These findings provide practical guidance for selecting lattice topologies for support architectures in L-PBF Inconel 718 components where thermal stability and shape preservation during build are critical. Full article

Dietary supplements often promote their antioxidant content as an indicator of quality on the packaging. This study evaluated the redox potential and total antioxidant capacity of various dietary supplements, using different analytical methods to obtain the complexity of antioxidant measurements. A green approach for detecting total antioxidant capacity in dietary products utilized modern electrochemical techniques, including differential pulse voltammetry (DPV) and cyclic voltammetry (CV). These rapid “green” methods measure the redox potential of samples, providing information about the electron-donating ability of antioxidants without the use of harmful chemicals or sample treatments, with minimal environmental impact. ABTS and FRAP measurements were expressed as vitamin C equivalents to allow comparison with CV measurements and actual vitamin C content. This approach enabled indirect comparison of activities obtained using different standard substances through conversion to standard equivalents. The results revealed that the claims made on product labels and packaging often overestimated the antioxidant content and did not match the measured total antioxidant capacities obtained in the current study. Measured vitamin C levels in 10 samples fell within the declared ranges (0–950 mg), but six products contained 4.85% to 49.18% less, and two had significantly higher levels (4.20% and 32.22%) than their declared (p < 0.05). Total antioxidant capacity varied from the labeled values. Similar trends were observed across methods, except for DPPH. FRAP values were correlated with ABTS and CV (r = 0.797 and r = 0.757, respectively). The DPV method provided a more detailed assessment of the redox activity of selected products based on distinct oxidation peaks. The study highlights the importance of mandatory testing and quantification of antioxidants, as well as the need for regulation of antioxidant properties through normative standards. Full article

Matricaria chamomilla and Tripleurospermum inodorum (syn. Matricaria inodora) are two closely related species in the Asteraceae family that are often mistaken for one another due to their similar appearance. However, they differ significantly in their chemical composition and biological activities. This study offers comparative characterisation through microscopy, phytochemical profiling, and biological assays. Microscopic observations revealed distinct morphological differences in the structure of the receptacle and the size of the pollen grains between the two species. Total phenol and flavonoid contents were quantified using spectrophotometry, while essential oils were extracted through hydrodistillation and analysed by gas chromatography–mass spectrometry (GC-MS). M. chamomilla was found to have a higher phenol content (20.48 mg GAE/g DW), whereas T. inodorum showed a greater flavonoid concentration (15.93 mg RE/g DW). The essential oils from each species displayed different chemical composition: M. chamomilla was dominated by bisabolol oxides and chamazulene, while T. inodorum primarily contained β-farnesene and cis-lachnophyllum ester. The antioxidant activity of both species was evaluated using the DPPH assay and found to be moderate compared to standard antioxidants, such as ascorbic acid (IC₅₀ < 5 µg/mL). The IC₅₀ values for M. chamomilla ranged from 17.7 to 21.5 µg/mL, while for T. inodorum, they ranged from 8.4 to 10.2 µg/mL. In antimicrobial tests, the essential oil of T. inodorum inhibited both Staphylococcus aureus and Candida albicans, while M. chamomilla was only active against C. albicans. These findings highlight important morphological and chemical markers that differentiate the two species and affirm T. inodorum as a promising source of bioactive compounds. Full article

Essential oils (EOs) from aromatic plants are valuable sources of bioactive compounds with potential applications as natural antimicrobials and antioxidants. This study investigated the chemical composition, antimicrobial and antioxidant activities, and in silico pharmacological properties of EOs extracted from Laurus nobilis, Thymbra capitata, and Mentha piperita, three medicinal species traditionally used in northern Morocco. Hydrodistillation yielded 1.12–1.53% oils, and GC–MS analysis revealed distinct chemotypes: L. nobilis was rich in eucalyptol, linalool, methyleugenol, and α-terpinyl acetate; T. capitata was dominated by carvacrol (80.95%), and M. piperita contained high proportions of linalool (57.37%) and linalyl acetate (28.56%). Antimicrobial assays demonstrated strong activity of all oils against Gram-positive and Gram-negative bacteria as well as Candida species, with T. capitata showing the most potent and broad-spectrum effects (MIC 0.073–9.47 mg/mL), attributed to its high carvacrol content. Antioxidant assays (DPPH and ferric reducing power) identified L. nobilis as the most active radical scavenger (IC₅₀ = 0.037 mg/mL), followed by T. capitata, whereas M. piperita displayed weaker activity. PCA confirmed that phenolic monoterpenes drive both antimicrobial and antioxidant potency, while oxygenated terpenes and sesquiterpenes contribute more selectively. ADMET predictions indicated generally favorable absorption and low toxicity, although o-cymene and carvacrol presented potential safety concerns. Molecular docking revealed α-terpinyl acetate as the most versatile ligand, with strong binding to bacterial, fungal, and oxidative enzymes, whereas other compounds exhibited more selective affinities. Collectively, these findings highlight the potential of Moroccan EOs, particularly T. capitata and L. nobilis, as promising natural alternatives to synthetic antimicrobial and antioxidant agents. Full article

Currant pomaces were valorised using food-grade supercritical CO₂ to examine how pre-drying (convective vs. freeze-drying) and species (black vs. red currant) shape extract composition and antioxidant readouts. Total phenolics (TPCs), DPPH capacity, tocopherols and fatty acids were determined; statistics employed included the Welch test with Holm adjustment and one-way ANOVA. Blackcurrant showed consistently higher TPCs than redcurrant, whereas DPPH responses were maximised in freeze-dried redcurrant. Freeze-drying increased PUFAs and concomitantly lowered SFAs within both species, with MUFAs varying within a narrower band and tending to be higher in blackcurrant. Tocopherol profiles in residues displayed homologue- and species-specific redistribution (e.g., α higher after convective drying in blackcurrant; γ/δ preferentially retained after freeze-drying), consistent with microstructure-dependent mass transfer and homologue-specific partitioning during SFE. Collectively, pre-drying emerged as the principal lever to tailor lipid class balance and antioxidant performance under fixed extraction conditions. Practically, freeze-drying is suited to PUFA-rich, antioxidant-active fractions, whereas convective drying favours more oxidation-resilient profiles. These results support process-informed ingredient design for clean-label applications and motivate yield-normalised mass balances and scale-up studies. Full article

Parkia platycephala has emerged as a promising medicinal species, attracting growing scientific interest due to its richness in bioactive compounds such as phenolic acids, flavonoids, tannins, saponins, terpenes, and lectins, present across different parts of the plant. Studies to date have highlighted its varied biological activities, including antioxidant, anti-inflammatory, antimicrobial, and antitumoral properties. Additionally, these compounds have been shown to increase the efficacy of conventional therapeutic drugs and reduce resistance to their effects. Given the breadth and relevance of these findings, compiling and systematizing the available data on P. platycephala is essential. A comprehensive synthesis not only facilitates a better understanding of the plant’s phytochemical and pharmacological potential but also lays the groundwork for the development of innovative, multi-target therapeutic strategies. This effort is particularly relevant in addressing current challenges in treating infections, inflammatory disorders, and cancer, thereby reinforcing the species’ value as a strategic resource for future drug discovery and integrative medicine. Full article

Aged green tea leaves, particularly from Shan Tuyet trees, represent an underutilized source of catechins—key antioxidant compounds with known health benefits. This study aims to optimize and compare three green extraction methods—Hot Water Extraction (HWE), Ultrasound-Assisted Extraction (UAE), and Ethanol–Water Extraction (EthE)—for catechin recovery from mature tea leaves. A Box–Behnken design (BBD) under Response Surface Methodology (RSM) was used to evaluate the effects of different extraction conditions. Total catechin content was quantified by HPLC, and antioxidant activities were measured using DPPH, FRAP, ORAC, and cellular antioxidant activity (CAA) assays. Results showed that while UAE and HWE produced total catechin yields of 206.0 mg/g and 202.0 mg/g, respectively, their biological efficacy was profoundly different. HWE, operating at a higher temperature (82 °C), induced significant thermal degradation, evidenced by high levels of catechin epimerization (EGCG/GCG ratio = 3.62) and hydrolysis. This loss of structural integrity resulted in the lowest cellular antioxidant activity (CAA) of 98.3 µmol QE/g. In contrast, the optimized UAE process (78 °C, 55 min, 290 W) preserved catechin stereochemistry (EGCG/GCG ratio = 9.86), yielding the highest CAA (185.2 µmol QE/g). These findings demonstrate that UAE acts as the optimal green strategy for producing high-yield, functionally superior extracts from mature tea leaves. Full article

Biofouling by mussels is responsible for serious economic losses worldwide. In Argentina, Limnoperna fortunei (Dunker, 1857) and Brachidontes rodriguezii (d’Orbigny, 1842) are common and abundant bivalve species of great interest, inhabiting freshwater and marine coasts, respectively. Both species are considered fouling pests for coastal industrial facilities that use untreated water as part of their processes. To chemically control mussel biofouling, it is necessary to find efficient and environmentally friendly non-biocidal compounds. In this work, we report the antifouling activity of three phenolic compounds (hydroquinone, resorcinol, and catechol) and their respective acetylated derivatives against L. fortunei and B. rodriguezii mussels. Classic ecotoxicity tests with Artemia salina were also performed. Acetylated phenolic compounds were synthesized in the laboratory by sustainable chemistry procedures. Results revealed the importance of hydroquinone, resorcinol, and catechol and their diacetylated derivatives for preventing the settlement of both these mussels, in a non-biocide way. Ecotoxicity bioassays revealed that these compounds were not toxic, with the exception of resorcinol. We propose the incorporation of these compounds in solution into closed circuits and water sprinkler anti-fire systems to prevent the settlement of L. fortunei and their inclusion in antifouling paints to prevent the settlement of B. rodriguezii. These results highlight a new friendly alternative for controlling mussels. Full article

Nucleobases play diverse structural and functional roles in biological systems. Understanding the fundamental properties of nucleobases is important for their applications as chemical probes of nucleic acid function. As the nucleobases are modified to tune their fluorescence or binding properties, their physical properties such as pK_a may also change. Unlike the canonical nucleobases, modified nucleobases are less well understood in terms of their acid-base properties. Previously, theoretical pK_a values of canonical, naturally modified, and aza-/deaza-modified nucleobases were determined. In this study, the theoretical pK_a values for 25 different fluorescent modified nucleobases (55 total pK_a values) were calculated by using an ab initio quantum mechanical method employing the B3LYP density functional with 6-31+G(d,p) basis set along with an implicit–explicit solvation model. The results of these computations are compared to known experimental pK_a values. The ability to estimate theoretical pK_a values will be beneficial for further development and applications of fluorescent nucleobases. Full article

Organophosphate pesticides are among the most persistent and toxic contaminants in aquatic environments, requiring effective strategies for detection and remediation. In this work, density functional theory (DFT) calculations were employed to investigate the adsorption of nine representative organophosphates (glyphosate, malathion, diazinon, azinphos-methyl, fenitrothion, parathion-methyl, disulfoton, tokuthion, and ethoprophos) on mercaptobenzothiazole disulfide (MBTS) and MBTS-functionalized graphene (G–MBTS). All simulations were performed in aqueous solution using the SMD solvation model with dispersion corrections and counterpoise correction for basis set superposition error. MBTS alone displayed a range of affinities, suggesting potential selectivity across the organophosphates, with adsorption energies ranging from 0.27 to 1.05 eV, malathion being the strongest binder and glyphosate the weakest. Anchoring of MBTS to graphene was found to be highly favorable (1.26 eV), but the key advantage is producing stable adsorption platforms that promote planar orientations and $\pi$–$\pi$/dispersive interactions. But the key advantage is not stronger binding but the tuning of interfacial electronic properties: all G–MBTS–OP complexes show uniform, narrow HOMO-LUMO gaps (∼0.79 eV) and systematically larger charge redistribution. These features are expected to enhance electrochemical readout even when adsorption strength was comparable or slightly lower (0.47–0.88 eV) relative to MBTS alone. A Quantum Theory of Atoms in Molecules (QTAIM) analysis of the G–MBTS–malathion complex revealed a dual stabilization mechanism: multiple weak C–H⋯$\pi$ interactions with graphene combined with stronger S⋯O and hydrogen-bonding interactions with MBTS. These results advance the molecular-level understanding of pesticide–surface interactions and highlight MBTS-functionalized graphene as a promising platform for the selective detection of organophosphates in water. Full article

Boron-dipyrromethene (BODIPY) has attracted extensive research attention in recent years due to its excellent photophysical properties, good chemical stability, and structural tunability, demonstrating broad application in fields such as fluorescence imaging, electroluminescence, biosensing and medical diagnostics. Researchers have extensively studied the synthesis, properties, and applications of BODIPY derivatives. This review summarizes five synthetic methods for the BODIPY core, with comparative analysis of their respective advantages, limitations and applicable scopes, aiming to provide valuable references for the future design and synthesis of BODIPY derivatives. Full article

Low-crystalline hydroxyapatite was synthesized from an aqueous solution of calcium chloride (CaCl₂)_, and a mixed-anionic (HPO₄²⁻ и CO₃²⁻) aqueous solution prepared from potassium hydrophosphate trihydrate (K₂HPO₄ 3Н₂О), and potassium carbonate (K₂CO₃). The interaction of K₂CO₃ and K₂HPO₄ salts during synthesis from a mixed-anionic solution in the reaction zone without additional regulation provided the pH level necessary for the synthesis of hydroxyapatite. For comparison, as references, powders were also synthesized from an aqueous solution of CaCl₂ and from aqueous solutions of either K₂HPO₄ or K₂CO₃. The phase composition of the powder synthesized from aqueous solutions of CaCl₂ and K₂HPO₄ included brushite (CaНРО₄·2H₂O). The phase composition of the powder synthesized from aqueous solutions of CaCl₂ and K₂CO₃ included calcite (CaCO₃). The phase composition of all synthesized powders contained potassium chloride (sylvine, KCl), as a reaction by-product. After heat treatment at 1000 °C of the powder containing low-crystalline hydroxyapatite and KCl, powder of chlorapatite (Са₁₀(РО₄)₆Cl₂) was obtained. After heat treatment of a powder containing brushite (CaНРО₄·2H₂O) and KCl at 800 and 1000 °C, a powder with the phase composition including β-calcium pyrophosphate (β-Ca₂P₂O₇), β-calcium orthophosphate (β-Ca₃(PO₄)₂), and potassium-calcium pyrophosphate (K₂CaP₂O₇) was obtained. Heat treatment of calcite (CaCO₃) powder at 800 °C, as expected, led to the formation of calcium oxide (CaO). Synthesized powders, including biocompatible minerals such as hydroxyapatite, chlorapatite, brushite, monetite, calcium pyrophosphate, calcium potassium pyrophosphate, tricalcium phosphate, and calcite, can be used for the creation of biocompatible inorganic materials or composite materials with a biocompatible polymer matrix. The potassium chloride present in the synthesized powders can act as one of the precursors of biocompatible minerals, such as chlorapatite or calcium potassium pyrophosphate, or it can be treated as a removable inorganic porogen. Full article

Glycine receptors (GlyRs) are essential for inhibitory neurotransmission in the central nervous system (CNS) and represent promising targets against neurological disorders. Several indole alkaloids from Gelsemium species have been shown to modulate GlyRs. Notably, the anxiolytic and analgesic properties of certain Gelsemium alkaloids appear to depend on GlyR modulation. However, prior studies have focused on only a few indole alkaloids, leaving the activity of other Gelsemium compound classes unexplored. This study employed an integrative in silico approach to investigate the interactions between GlyR α1 and α3 subtypes and 162 structurally diverse Gelsemium compounds. Physicochemical, pharmacokinetic, and toxicological analyses identified compounds with favorable bioavailability in the CNS. Molecular docking revealed that indolic alkaloids bind the GlyR orthosteric site with profiles comparable to the reference Gelsemium compound, gelsemine. Molecular dynamics simulations confirmed the stability and conformational integrity of selected ligand-receptor complexes. Overall, novel potential GlyR modulators were identified, with several compounds showing a promising selectivity profile towards GlyR α1 and α3 subtypes. These findings further support the therapeutic potential of Gelsemium alkaloids and provide a foundation for further pharmacological and toxicological validation. Full article

An analysis was conducted to investigate how reaction system turbulence affects the butadiene-isoprene copolymerization in the presence of the TiCl₄ + Al(i-Bu)₃ catalytic system. A model was developed, which integrates CFD simulations of TiCl₄ + Al(i-Bu)₃ particle breakage based on population balance equations with the kinetic modeling of the butadiene-isoprene copolymerization. It was established that an increase in turbulent kinetic energy leads to a reduction in catalyst particle size, an increase in active site concentration, an acceleration of the copolymerization process, and a decrease in the average molecular weights of the copolymer. Furthermore, catalytic activity correlates with both the average and maximum values of turbulent kinetic energy in the reaction system, whereas the effect of the average residence time of catalytic particles under turbulent conditions is insignificant. Based on these results, recommendations were provided for optimizing the impact of reaction system turbulence on TiCl₄ + Al(i-Bu)₃ particles to enhance the butadiene-isoprene copolymerization rate and achieve precise control over the molecular weight characteristics of the copolymer. The findings of this study can be applied to optimize the synthesis technology of the cis-1,4 butadiene-isoprene copolymer, which is used in the production of frost-resistant rubber. Full article

Hancornia speciosa Gomes (H. speciosa) is present in several regions of Brazil. It is a plant traditionally used in the treatment of various diseases. This study aims to provide a comprehensive overview of scientific publications and patents related to H. speciosa, emphasizing its primary applications and potential utility. For scientific prospection, an extensive search for relevant publications was carried out in the Scopus database. For technological prospection, the Instituto Nacional de Propriedade Intelectual (INPI) and World Intellectual Property Organization (WIPO) databases were utilized. Research on H. speciosa spans across multiple domains, including agronomy, gastronomy, technology, and pharmaceuticals, revealing the identification of numerous pharmacologically interesting compounds, such as rutin, chlorogenic acid, bornesitol, and various triterpenes, such as Lupeol, α- and β-amyrin, and their respective acetates. Regarding patents, there is a notable emphasis on gastronomic applications, with only a limited number of patents dedicated to technological and health-related areas. The increasing interest in H. speciosa is evident from the various studies investigating the biological properties of its compounds, such as anti-inflammatory, antihypertensive, and antidiabetic actions. Additionally, there is significant potential for further exploration and advancement of research in the pharmaceutical and technological sectors. Full article