RSC Advances

This work introduces a novel synergistic approach for enhanced scale formation inhibition in desalination processes by employing a PVC-PVA@Chitosan Quantum Dot (PVA-PVC@CS QD) membrane, advancing sustainable water purification technologies further. The membrane's unique composition surpasses conventional membranes by fusing the exceptional properties of chitosan quantum dots with the robustness of polyvinyl alcohol (PVA) and polyvinyl chloride (PVC). The study investigates the mechanical, thermal, and electrical properties of the membrane in order to completely understand its behavior in desalination applications, as well as how well it inhibits the formation of scale, particularly calcite scale. In water purification systems, the membrane's durability and fouling resistance, which are assessed mechanically, are critical to long-term performance. Ion transport is facilitated by the membrane's capacity to maintain selectivity and its ability to support efficient desalination processes is assessed by examining its electrical properties. Experimental results demonstrate that the PVA-PVC@CS QD membrane outperforms conventional membranes in terms of scale inhibition due to the synergistic interactions among its constituents.

Heterocyclic compounds are essential to the drug development and discovery processes. Herein, we synthesized new pyrazolone chalcones (3a–g) through the reaction of azopyrazolone (2) with different aromatic aldehydes in a basic medium. Numerous techniques including elemental analysis, ¹H-NMR, ¹³C-NMR, and FT-IR spectroscopies, were used to characterize pyrazolone chalcone derivatives. Compound 3b exhibited the highest binding energy towards YAP/TEAD protein with a value of −8.45 kcal mol⁻¹ in in silico studies. This observation suggested that compound 3b inhibits the YAP/TEAD Hippo signaling pathway. In addition, compound 3b offered a prospective anticancer effect against various cancer cell lines, such as HepG-2, MCF-7, and HCT-116, among the other synthesized compounds, with IC50 values equal to 5.03 ± 0.4, 3.92 ± 0.2, and 6.34 ± 0.5 μM, respectively. These results validated our findings regarding the in silico suppression of the YAP/TEAD protein. Its pharmacokinetic properties were theoretically observed using ADMET. Additionally, compound 3b demonstrated a potent antioxidant scavenging action (in vitro) against DPPH free radicals. Thus, based on our findings, compound 3b may act as a potential anticancer scaffold owing to its inhibitory impact towards the YAP/TEAD-mediated Hippo signaling pathway with a safe toxic profile on normal cells.

Long valued for their therapeutic qualities, shiitake mushrooms (Lentinula edodes) are a staple of traditional Asian medicine and cuisine. They are high in bio-actives such as polysaccharides, proteins, lipids, vitamins, minerals, sterols, and phenolic compounds, which exhibit immunomodulatory, anticancer, antibacterial, anti-inflammatory, and anti-oxidant properties. Despite these advantages, the limited bioavailability and stability of shiitake's bio-active components often restrict their therapeutic use. Recent advances in nanotechnology have led to the development of nanoemulsions to encapsulate bioactives, which enhanced their bioavailability, stability, and therapeutic efficacy. In this study, we developed a biopolymeric blend of zein and chitosan as a nanoemulsion for the encapsulation of crude shiitake extract. Focusing on the synthesis and refinement of bio-compatible nanoemulsion formulations, this study investigates the medicinal potential of shiitake mushrooms and their nanoemulsions using several in vitro assays: the DPPH assay for anti-oxidant activity; the BSA denaturation assay for anti-inflammatory activity; the MIC test for antimicrobial activity; and the MTT assay for anticancer activity. This study aimed to attain three main goals: synthesis of nanoemulsions, biochemical analysis of shiitake extracts, and in vitro characterization of the therapeutic efficacy of the resulting formulations. This study found that shiitake nanoemulsions showed significantly improved bio-availability and therapeutic efficacy, suggesting promising applications in pharmaceuticals, nutraceuticals, cosmetics, medicine, and the food industry.

Based on the kinetics of Fischer–Tropsch synthesis and computational fluid dynamics, this study established a numerical model for a coated microchannel reactor. The simulation results revealed the distribution characteristics of the flow fields within the reactor, demonstrating that the pressure drop in the microchannel reactor was only 3–5 Pa, with minor backmixing and potential hot spots observed near the inlet and outlet regions. Under the conditions of an inlet temperature of 340 °C, a gauge pressure of 0.7 MPa, and an H2/CO feed ratio of 2/3, the reactor with catalyst coating on both the inner and outer surfaces of the channels exhibited a maximum temperature increase of 9.1 °C and an 8.9% improvement in CO conversion compared to the reactor with only internal channel coating. The simulation results were in good agreement with experimental data, validating the accuracy of the model. The sensitivity analysis of the operating conditions revealed that inlet temperature, H2/CO feed ratio, operating pressure, and space velocity exerted distinct influences on CO conversion, maximum temperature increase, and product distribution. Lower inlet temperatures, H2/CO feed ratios, and space velocities, along with higher reaction pressures, contribute to increased C5+ yield, thereby providing a basis for the optimal design of the reactor.

Triple-negative breast cancer (TNBC) is one of the most aggressive forms of breast cancer, and it is characterized by a high recurrence rate and the rapid development of drug resistance across various subtypes. Currently, there is no targeted therapy, which is specifically approved for the treatment of TNBC. In this study, we synthesized a series of N-benzyl indole-3-carboxaldehyde-based hydrazones and subjected them to in vitro anticancer studies on MCF-10A and MDA-MB-231 breast cancer (BC) cell lines. Our in vitro results suggested that all the compounds exhibited significant anti-TNBC activity, especially on MDA-MB-231 cells. Compound 5b showed excellent activity on MDA-MB-231 (IC50 = 17.2 ± 0.4 nM). Furthermore, molecular docking analysis revealed that this compound had a higher binding affinity towards the target EGFR (epidermal growth factor receptor) with a docking score of −10.523 kcal mol⁻¹. The molecular dynamics simulation of complex 5b:3W2S showed stable binding over a period of 100 ns. A detailed multi-linear regression (MLR) QSAR denoted the importance of key molecular descriptors, such as com_accminus_2A, fringNlipo6A, and sp³Cplus_AbSA. These analyses indicate that the synthesized compounds deserve further studies for developing novel and more potent candidates against triple-negative breast cancer.

The detection of toxic gases by resistive gas sensors, which are mainly fabricated using semiconducting metal oxides, is of importance from a safety point of view. These sensors have outstanding electrical and sensing properties as well as are inexpensive. W18O49 (WO2.72), which is a non-stoichiometric tungsten oxide, possesses abundant oxygen vacancies, which are beneficial for the adsorption of oxygen gas molecules and act as sites for sensing reactions. Thus, through the rational design of W18O49-based gas sensors using strategies such as morphology engineering, doping, decoration, formation of composites or their combination, the fabrication of high-performance W18O49 gas sensors is feasible. Herein, we present the gas-sensing features of pristine W18O49, doped W18O49, decorated W18O49 and composite-based W18O49 sensors. Moreover, focusing on the sensing mechanism of W18O49 sensors, this review provides an in-depth understanding on the working principles of the sensing of toxic gases using W18O49.

This study revealed novel insights into key parameters affecting the biogenic synthesis of silver nanoparticles (AgNPs) with a dual-faceted application via a green route utilizing aqueous guava (Psidium guajava L.) leaf extract as both a reducing and stabilizing agent. The formation of AgNPs was visually confirmed by a color change of the reaction mixture from pale yellow to reddish-brown. Characterization of the synthesized AgNPs revealed a surface plasmon resonance band at 415–420 nm in the Ultraviolet-Visible (UV-Vis) spectra, confirming the presence of AgNPs. Dynamic light scattering (DLS) analysis indicated an average particle size of approximately 29 nm, while X-ray diffraction (XRD) analysis confirmed the crystalline nature and high purity of the synthesized AgNPs. Transmission electron microscopy (TEM) images displayed a primarily spherical morphology with an average size of about 12 nm. Fourier transform infrared (FTIR) spectroscopic analysis further supported the role of phytochemicals, such as phenolic acids and flavonoids, in the bioreduction and stabilization of the AgNPs. The synthesized AgNPs exhibited significant antibacterial activity against Gram-positive (S. aureus, E. faecalis) and Gram-negative (P. aeruginosa) bacterial strains, as demonstrated by the disc diffusion method. Furthermore, the AgNPs demonstrated promising photocatalytic activity, achieving approximately 95–96% degradation of methyl red (MR) within 72 hours under sunlight exposure. The dual functionality of the as-synthesized AgNPs opens up exciting avenues in both environmental remediation and biomedical fields.

Breast cancer and lung cancer are two of the most prevalent and deadly malignancies worldwide. Both cancers present significant challenges in terms of effective treatment and management, highlighting the urgent need for novel therapeutic strategies that can improve patient outcomes. This study focuses on the synthesis of novel heterocyclic compounds derived from the naturally formed camphor, aimed at evaluating their cytotoxicity. The research addresses the need for effective cancer treatments by presenting compounds that demonstrate significant inhibitory effects against MCF-7 breast carcinoma cells. Among these, compound 20 exhibited remarkable potency, with an IC50 value of 0.78 μM, surpassing the efficacy of standard chemotherapeutics, dasatinib (IC50 = 7.99 μM) and doxorubicin (IC50 = 3.10 μM). In the context of A549 lung cancer cells, compound 20 also showed strong inhibitory activity (IC50 = 1.69 μM), again outperforming dasatinib (IC50 = 11.8 μM) and doxorubicin (IC50 = 2.43 μM). To further elucidate the biological activities of these compounds, molecular docking studies were performed, revealing that compound 20 exhibited the highest binding energy among the tested compounds, supporting the experimental findings. These results indicate that the synthesized camphor-derived heterocycles, particularly compound 20, have significant potential as potent anticancer agents against breast and lung cancer cell lines.

This study on sustainable nanocellulose modifications for various packaging applications is driven by the global social awareness and growing demand for bioproducts to reduce the use of single-use plastics. Mixed office waste (MOW) was used as the raw material to extract cellulose nanocrystals (CNCs) via the acid hydrolysis method. The average length and diameter of the CNCs were approximately 104.08 ± 0.1 nm and 9.49 ± 0.3 nm, respectively. The crystallinity index was 87%, as confirmed using transmission electron microscopy and X-ray diffraction analysis. Coating solutions of varying concentrations were prepared by mixing CNCs with collagen hydrolysate and glycerin, and the coatings were applied to the surface of uncoated paper via a rod coating process. FTIR spectra confirmed the presence of CNCs in the coated paper. High-resolution FE-SEM images provided detailed information on the surface morphology of the coated papers. The barrier and mechanical performances of the coated paper were evaluated using the oil and grease resistance KIT, hot oil, water vapor permeability, air permeability, water contact angle, tensile index, burst index, percentage of elongation, and fold tests. All the coated paper samples passed the hot oil test and exhibited the highest KIT rating. The water vapor and air resistance values of the coated paper samples increased 14 times and 250 times, respectively, compared with the uncoated paper samples. The water contact angle of the coated paper samples increased to 99.40° from 60.13°, and the surface roughness decreased from 2.37 μm to 0.85 μm. The presence of coating also increased the tensile and burst indices by 5.28 times and 1.79 times, respectively, compared with the uncoated paper samples. No cytotoxic effects were found in the optimized coated paper, and all the samples were fully degraded within 49 days, as confirmed using the soil biodegradability test. Therefore, the coated paper can be a potential alternative to existing single-use plastics for packaging materials.

The performance of lithium-ion batteries (LIBs) is influenced by the coupled effects of environmental conditions and operational scenarios, which can impact their electrochemical performance, reliability, and safety. This review examines the individual and combined effects of temperature, vibrations, and charging/discharging ratio on LIB performance. Temperature primarily affects the rate of chemical reactions and the stability of physical structures. High temperatures accelerate the aging process, while low temperatures reduce charging and discharging efficiency. Vibrations cause internal structural damage, increasing the internal resistance and capacity decay. Additionally, the charging/discharging cycle rate, especially high rates, significantly impacts cycle stability and thermal management design. The combined effects of these factors can lead to nonlinear changes in battery performance, exacerbating the aging process and potentially triggering safety issues. This review discusses the mechanisms of these combined effects and proposes corresponding mitigation strategies based on experimental data. It provides a theoretical foundation and experimental evidence for reliability research on LIBs, which has implications for battery design, usage, and maintenance. Furthermore, this work contributes to the advancement of battery technology towards higher efficiency, greater stability, and enhanced safety.

This study aims to utilize sulfur-1,3-diisopropenylbenzene (S-DIB) to develop a more cost-effective treatment method for dye-contaminated wastewater. The behavior and mechanisms of adsorption and photodegradation on the removal of methylene blue (MB) by S-DIB in water were studied systematically, including three isotherm model fitting tests, kinetics and thermodynamic analysis. With the optimization of the adsorption experimental conditions, the results revealed that S-DIB achieved a 96.53% removal percentage of MB at pH 11, initial dye concentration of 8 mg L⁻¹, adsorbent dose of 20 mg, temperature of 293 K and contact time of 180 min. The adsorption data fitted well with the Langmuir isotherm and pseudo-second order models, with regression coefficients (R²) of 0.9990 and 0.9993, respectively. Thermodynamic studies showed that the adsorption of MB by S-DIB was exothermic and spontaneous. Furthermore, S-DIB exhibited a unique photodegradation property in visible light regions with the removal of MB from water, offering a dual mechanism of adsorption and photodegradation, with a degradation efficiency is 94%. This work enhances the possibilities and potential for the application of sulfur-rich copolymers in wastewater treatments.

Herein, a new Z-scheme BiVO4/Cu2O/PPy heterostructure photocatalyst was developed with bismuth nitrate and ammonium vanadate as the precursors and sodium dodecyl benzyl sulfonate as the soft template. Through the spatial confinement effect of the sodium dodecyl benzyl sulfonate soft template, peanut-like BiVO4 and the BiVO4/Cu2O/PPy heterojunction were synthesized. The best performance was observed for BiVO4/Cu2O/PPy (5%), and its photodegradation rate was 6.57 times higher than that of pure BiVO4. The mechanism study showed that a light hole (h⁺), superoxide radical (·O2⁻), and hydroxyl radical (·OH) participated in the CO2 reduction process, which was different from the pure BiVO4 reaction system. Therefore, the proposed approach provides a new method for applying BiVO4/Cu2O/PPy photocatalysts and developing the same type of heterojunction photocatalyst, and they have effective practical application for environmental remediation.

The expression of chirality in adsorption phenomena constitutes an important topic, not only relevant to asymmetric transformations involving solid surfaces, but also to the emergence of homochirality in both terrestrial and extraterrestrial scenarios. Methanol (MeOH) aggregation on graphite/graphene, one of the most idealized adsorbate–adsorbent systems, leads to islands of cyclic clusters of different sizes (Nano Lett., 2016, 16, 3142–3147). Here, we show that this aggregation occurs enantioselectively affording 2D conglomerates depending on the size of clusters, in close analogy to a Pasteurian racemate. Homochiral sequences are held together by hydrogen bonding and other non-covalent interactions, whose absolute configurations can be appropriately specified. A discussion involving the dichotomy between 2D racemates and conglomerates, is offered as well. In addition, the present simulations showcase a broad range of acyclic and cyclic structures, even if some discrete rings are the dominant species, in agreement with previous experimental data and theoretical modeling. Our results indicate that MeOH clusters show binding energies close to the experimental values, remaining intact at temperatures as high as 120 K and up to 150 K.

Coaxial electrospinning was used to synthesize polyacrylonitrile–polyethersulfone (PAN–PES) core–shell nanofibers with magnesium–aluminum layered double hydroxide (Mg–Al LDH) for filtration of lead and fluoride from contaminated streams. Fiber geometry was characterized at a 0.5 mL h⁻¹ flow rate for the core polymer (PES/LDH) and 0.8 mL h⁻¹ flow rate for the shell polymer (PAN), with a potential of 23 kV and a distance of 15–17 cm between the collector and the needle head. A homogeneous fiber shape was achieved using an optimal LDH concentration of 0.7%. The prepared nanofibers served as an ultrafiltration membrane with a permeability of 5 × 10⁻¹² m s⁻¹ Pa⁻¹. The uptake capacity of the produced nanofibers for fluoride and lead was estimated to be 948 mg g⁻¹ and 196 mg g⁻¹, respectively at 298 K as per Langmuir's isotherm model. These fibers exhibited hydrophilic properties and possessed a significant level of porosity. XPS study revealed binding energies of 139.3 eV and 685.2 eV, indicating lead and fluoride uptake by the nanofibers. Ether, sulfone, hydroxyl and nitrile groups found in the nanofibers' shell and core most likely contributed to the lead and fluoride uptake. This facilitated the uptake of both ions on the surface of the nanofibers. In terms of the inhibition effect, fluoride had a stronger masking effect compared with lead in a multicomponent solution (consisting of lead and fluoride). Dynamic vacuum filtration was also investigated using the prepared nanofibers in artificial and real-life feed solutions.

Surface-enhanced Raman spectroscopy (SERS) offers significant advantages, including label-free, non-invasive analysis and ultrasensitivity down to the single-molecule level, making it widely applicable in analytical chemistry and biology. However, its effectiveness is limited when detecting molecules with inherently low Raman scattering cross-sections, restricting its broader applications. In this study, we apply the photo-induced-photo-catalytic SERS (PI-PC SERS) technique, utilizing an Ag-deposited TiO2 nanorod (Ag/TiO2 NR) substrate to overcome this limitation. The PI-PC SERS technique combines two optoelectronic effects: photo-induced enhanced Raman scattering (PIERS) and the photocatalytic activity of the metal/semiconductor substrate. PIERS amplifies Raman signals beyond normal SERS, while the photocatalytic effect facilitates the removal of residual analytes. The PI-PC SERS process follows three sequential irradiation steps: (i) pre-irradiation with 365 nm UV light to activate PIERS, (ii) laser excitation at 785 nm to capture the enhanced Raman signal, and (iii) post-irradiation with 365 nm UV light to trigger photocatalytic degradation. Two low Raman cross-section molecules, 4-nitrophenol (a widely used pesticide) and urea (an important biomarker), were selected to evaluate the performance of the PI-PC SERS technique on the Ag/TiO2 NR substrate. The results demonstrated that PI-PC SERS not only enhanced detection sensitivity tenfold compared to normal SERS but also enabled self-cleaning by efficiently removing residual analytes after measurement, ensuring substrate reusability. These findings pave the way for advancing SERS-based techniques for detecting low Raman cross-section molecules while broadening their potential applications in chemical and biological sensing fields.

Pancreatic cancer is a malignancy with a poor prognosis and high mortality. Survival outcomes remain very poor despite significant advances in molecular diagnostics and therapeutics in clinical practice. Surgical resection is the only potentially curative treatment, but the tumor is often diagnosed at an advanced stage, and most cancers recur after surgery. Treatments other than surgery, including chemotherapy and immunotherapy, still offer disappointing results. Multidisciplinary treatment approaches through appropriate carriers have provided new solutions for improving the prognosis of pancreatic cancer. Herein, we reported an in situ formed thermo-responsive hybrid hydrogel loaded with gemcitabine and manganese dioxide nanoparticles, which exhibited good injectability, high photothermal hyperthermia, and biocompatibility, leading to efficient multidisciplinary treatment of pancreatic cancer in combination with chemotherapy and photothermal therapy (PTT). The hybrid hydrogel could be heated to 51 °C under 808 nm laser irradiation in five minutes. In situ intratumoral injection results suggested that the hybrid hydrogel exhibited high photothermal efficiency in killing rabbit pancreatic tumors. In vivo results indicated that the multidisciplinary treatment almost completely eliminated subcutaneous tumors in mice within 14 days. This development offers an efficient multidisciplinary treatment for pancreatic cancer.

In this work, an efficient one-pot three-component reaction of 2-cyano-N-methylacetamide, arylglyoxals, and arylamines in the presence of thiamine hydrochloride in H2O under reflux conditions was designed for the synthesis of 4-amino-2-benzoylquinoline-3-carboxamide. In this protocol, various synthetic methods such as Knoevenagel/Michael/cyclization cascade reactions were used to introduce different functional groups, such as amino and carboxamide groups, on the quinoline ring system in a single step. In addition to operational simplicity and absence of tedious separation procedures, this method offered the advantages of catalyst reusability and high product yields. Characterization techniques such as nuclear magnetic resonance spectroscopy, infrared spectroscopy, and CHN analysis were used to confirm the structure and purity of the synthesized compounds. In addition to the experimental results, the influence of solvent on the stability of compounds was investigated using DFT calculations at the B3LYP/6-311++G(d,p) level. Compared with solvent-free conditions, the stability of compounds was amplified in the presence of solvents and increased in the order of H2O > DMF > CH3CN > EtOH > THF. This trend was also in agreement with the experimental results. Theoretical data confirmed that the reaction performed best in water medium. Moreover, some electronic properties of these compounds, such as band gap, first ionization energy, electron affinity, electronic chemical potential, electrophilicity index, hardness and softness, were theoretically estimated in the presence of various solvents.

This study reports an efficient and green protocol for the green synthesis of Ag-TiO2 and Ag-SeO2 nanocomposites using the extracted stems of Ephedra aphylla. Results of spectroscopic and analytical analyses confirmed the successful synthesis, stability, and crystalline nature of the nanomaterials. The phytochemical profile and antioxidant and antimicrobial activities of the E. aphylla extract and the nanocomposites were also studied. E. aphylla extract and both the nanomaterials exhibited significant levels of active phytochemical compounds. These compounds contributed to their potent antioxidant activity, with E. aphylla extract and Ag-TiO2 NC demonstrating the highest antioxidant activity. Besides, Ag-SeO2 NC displayed remarkable antibacterial properties against different pathogenic bacteria with 31.0 ± 1.27 mm against K. pneumonia, 31.0 ± 1.72 mm against S. aureus, and 44.0 ± 1.09 mm against B. subtilis, and antifungal properties against Candida glabrata and Aspergillus niger. The enhanced antimicrobial activity of Ag-SeO2 NC can be attributed to the synergistic effects of silver and selenium nanoparticles, which can disrupt cell membranes, induce oxidative stress, and interfere with essential cellular processes. The minimum inhibitory concentration values of Ag-SeO2 NC against S. aureus and K. pneumoniae were found to be 0.2956 mg mL⁻¹ and 4.73 mg mL⁻¹, respectively. The mechanism of action of Ag-SeO2 NC against both fungal strains was investigated using FTIR and HR-TEM analyses.

Two supramolecular complex assemblies, [Ag4(1)2][PF6]4·4MeCN 2 and Ag(i)–Au(i) mixed metal complex [Ag2Au2(1)2][PF6]4·4MeCN 3, have been prepared from 3-(pyridylmethyl)imidazo[1,5-a]pyridin-4-ylium hexafluorophosphate (1 HPF6), which is the precursor of N-heterocyclic carbene (NHC). These complexes were subsequently analyzed using various spectroscopic techniques to confirm their structural and chemical properties. Transmetallation of Au(i) onto the Ag4 macrocycle results in the formation of an Ag2Au2 macrocyclic assembly. Au(i) selectively binds with the soft donor Ccarbene, whereas Ag(i) binds with comparatively hard donor Npy (py = pyridine). The geometries of 2 and 3 were established by single-crystal X-ray diffraction studies. Both molecules form a 2D network through M–M and several non-covalent interactions. Electrical conductivity measurements revealed that Ag(i) complex 2 is better conductor than Au(i) complex 3. Optoelectronic studies revealed the utility of complexes 2 and 3 as photovoltaic devices. Furthermore, MS-junction potential measurements show that they are suitable for semiconductor devices, with complex 2 being more efficient than complex 3. Finally, in this study, we aimed to explore the scope of (i) the development of heterobimetallic supramolecular organometallic complexes (SOC), (ii) the charge transport behaviour of SOCs, and (iii) the modification of intrinsically conductive SOCs-based electronics.

Quantitative nuclear magnetic resonance (qNMR) spectroscopy could potentially be used for environmental microplastic analyses, provided the challenges posed by mixed polymer samples with varying concentrations and overlapping signals are understood. This study investigates the feasibility of qNMR as a reliable and cost-efficient method for quantifying synthetic polymers in mixtures of low and varying concentrations, addressing key challenges and limitations. Polymer mixtures were analysed using deuterated chloroform (CDCl3) and deuterated tetrahydrofuran (THF-d8) as solvents, with polystyrene (PS), polybutadiene-cis (PB), polyisoprene-cis (PI), polyvinyl chloride (PVC), polyurethane (PU), and polylactic acid (PLA) as selected polymers. Mixtures contained either low and high concentrations of each polymer or equal concentrations of all six polymers. Polymer concentrations were measured using the internal standard method. The method showed low relative errors for low concentrations of PS in CDCl3 and PVC in THF-d8, with values of −5% and 0%, respectively, while PB and PI in CDCl3 show relative errors of +5% and −3%, respectively. We observe significant linearity between nominal and measured concentrations with R² values ranging from 0.9655 to 0.9981, except for PU, which had high relative errors and poor linearity (R² = 0.9548). Moreover, simultaneous quantification of six polymers in THF-d8 proves effective at intermediate concentrations. However, overlapping proton signals are observed, causing high-concentration polymers to mask low-concentration ones. While this study demonstrates low limit of quantification (LOQ) and advances in simultaneous polymer quantification, further research is needed to improve qNMR accuracy for mixed polymer samples and environmentally relevant concentrations.

The coumarin–naphthalene conjugate (A3), an ESIPT-active probe, selectively recognized OCl⁻ in a ratiometric manner in DMSO–water media. The recognition was associated with sky-blue emission (under UV light) as well as yellow emission (under visible light). The OCl⁻ assisted inhibition of the ESIPT process via H-bonding resulted in an intense emission at 484 nm (λex = 365 nm). It allowed for the detection of OCl⁻ as low as 18.42 nM with a strong association constant, K = 1.08 × 10⁵ M⁻¹, around physiological pH. Furthermore, the A3-OCl⁻ adduct (Ad1) ratiometrically detected Y³⁺via bright orange emission at 556 nm (λex = 440 nm) under both UV and visible light. Detection up to 98.51 nM was achieved with a binding constant, K = 1.38 × 10⁵ M⁻¹, at physiological pH. Density functional theory (DFT) and lifetime decay measurements substantiated the interactions. Real sample analysis were also achieved with the developed method.

This work presents the utilization of a hydrothermal treatment and a reduction reaction to synthesize a heterogeneous ZnO nanoplate (NPl)/Ag nanoparticle (NP) nanostructure for application in surface-enhanced Raman scattering (SERS). Under hydrothermal conditions, at 180 °C and 20 h, ZnO NPls with a thickness of 40 nm and edgewise size of 200 nm × 350 nm were prepared from precursors containing zinc acetate (CH3COO)2Zn and sodium hydroxide (NaOH). Then, Ag NPs with an average diameter of 17 nm were deposited onto the surface of the ZnO NPls by reducing AgNO3 using trisodium citrate (TSC). The structural, morphological, and compositional behaviors of the prepared heterostructure were analyzed using X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), high-resolution transmission electron microscopy (HRTEM), and energy dispersive X-ray spectroscopy (EDS). The optical properties of the as-prepared products were analyzed using Raman, ultraviolet-visible (UV-Vis) absorption and Fourier transform infrared (FTIR) spectroscopies and photoluminescence (PL) technique. Results confirmed the formation of a ZnO NPl/Ag NP heterostructure, with the Ag NPs adhering to the surface of the 2D semiconducting ZnO NPls. The SERS signal from the chemisorbed indigo carmine (IC) molecules on the ZnO/Ag surface was observed at various concentrations between 5 × 10⁻⁹ M and 10⁻⁴ M. The produced SERS substrate demonstrated superior SERS performance in detecting IC, with a low limit of detection (LOD) of 5 × 10⁻⁹ M, a high enhancement factor (EF) of 1.57 × 10⁵, and good uniformity with a relative standard deviation (RSD) of 3.6%. Raman scattering signals from IC adsorbed on this ZnO/Ag heterostructure showed a significant enhancement compared with those of the same molecules adsorbed on a glass substrate. The surface-enhanced Raman scattering of ZnO/Ag was owing to the hotspots at the Ag NPs and effective charge transport among plasmonic Ag NPs, semiconducting ZnO NPls, and the IC molecules. The most captivating aspect of this study is that the molecular structure of IC was compared using computational and experimental methods; in particular, density functional theory (DFT) calculations using the B97 (d,p) basis set were performed to obtain the optimized geometric structure and frontier molecular orbital of IC molecules. This study provides definitive experimental validation underpinning the phenomenon of SERS on metal oxide semiconductor/noble metal hybrids, which can effectively enhance Raman signals owing to the synergistic action of the electromagnetic (EM) and chemical (CM) mechanisms.

Hydrothermal carbonization (HTC) research has mainly focused on primary char production, with limited attention to secondary char, which is formed through polymerization and condensation of dissolved organic compounds in the liquid phase. This research aims to address this gap via an experimental investigation of the impact of stirring on the mass and carbon balance of HTC reaction products, surface functional groups, and surface morphology of secondary char, using fructose as a model compound. A 3D hydrodynamic simulation model was developed for a two-liter HTC stirred reactor. The experimental results indicated that stirring did not significantly influence the pH, mass, carbon balance, and surface functional groups of secondary char produced under the range of experimental conditions (180 °C, 10% biomass to water (B/W) ratio, and a residence time of 0–120 min) studied. Nonetheless, it was observed that a stirring rate of 200 rpm influenced the morphology and shape of the secondary char microspheres, leading to a significant increase in their size i.e., from 1–2 μm in unstirred conditions compared with 70 μm at a stirring rate of 200 rpm. This increase in size was attributed to the aggregation of microspheres into irregular aggregates at stirring rates > 65 rpm and residence times > 1 h. The hydrodynamic model revealed that high turbulence of Re > 10⁴ and velocities > 0.17 m s⁻¹ correlated with regions of secondary char formation, emphasizing their role in particle aggregation. Particle aggregation is significant above a stirring rate of 65 rpm, which corresponds to the onset of turbulent flow in the reactor. Finally, a mechanism is proposed, based on reactor hydrodynamics under stirred conditions, that explains secondary char deposition on the reactor walls and stirrer.

The rising threat of multidrug-resistant tuberculosis, caused by Mycobacterium tuberculosis, underscores the urgent need for new therapeutic solutions to tackle the challenge of antibiotic resistance. The current study utilized an innovative 3R infection model featuring the amoeba Dictyostelium discoideum infected with Mycobacterium marinum, serving as stand-ins for macrophages and M. tuberculosis, respectively. This high-throughput phenotypic assay allowed for the evaluation of more specific anti-infective activities that may be less prone to resistance mechanisms. To discover novel anti-infective compounds, a diverse collection of 1600 plant NEs from the Pierre Fabre Library was screened using the latter assay. Concurrently, these NEs underwent untargeted UHPLC-HRMS/MS analysis. The biological screening flagged the NE from Stauntonia brunoniana as one of the anti-infective hit NEs. High-resolution HPLC micro-fractionation coupled with bioactivity profiling was employed to highlight the natural products driving this bioactivity. Stilbenes were eventually identified as the primary active compounds in the bioactive fractions. A knowledge graph was then used to leverage the heterogeneous data integrated into it to make a rational selection of stilbene-rich NEs. Using both CANOPUS chemical classes and Jaccard similarity indices to compare features within the metabolome of the 1600 plant NEs collection, 14 NEs rich in stilbenes were retrieved. Among those, the roots of Gnetum edule were flagged as possessing broader chemo-diversity in their stilbene content, along with the corresponding NE also being a strict anti-infective. Eventually, a total of 11 stilbene oligomers were isolated from G. edule and fully characterized by NMR with their absolute stereochemistry established through electronic circular dichroism. Six of these compounds are new since they possess a stereochemistry which was never described in the literature to the best of our knowledge. All of them were assessed for their anti-infective activity and (−)-gnetuhainin M was reported as having the highest anti-infective activity with an IC50 of 22.22 μM.

The 10–23 DNAzyme is a catalytic DNA molecule that efficiently cleaves RNA in the presence of divalent cations such as Mg²⁺ or Ca²⁺. Following their discovery, the 10–23 DNAzymes demonstrated numerous advantages that quickly led them to be considered powerful molecular tools for the development of gene-silencing tools. In this study, we evaluate the efficiency of the 10–23 DNAzyme and an LNA-modified analog in cleaving human MALAT1, an RNA overexpressed in cancer cells. First, we perform in vitro assays using a 20 nt RNA fragment from the MALAT1 sequence, with 2 mM and 10 mM Mg²⁺ and Ca²⁺ as cofactors, to evaluate how LNA modifications influence catalytic activity. We found that the activity is increased in the LNA-modified DNAzyme compared to the unmodified version with both cofactors, in a concentration-dependent manner. Finally, the RNA-cleaving activity of the LNA-modified, catalytically active 10–23 DNAzyme was tested in MCF7 human breast cancer cells. We found that the DNAzyme persists for up to 72 h in cells and effectively silences MALAT1 RNA in a concentration-dependent manner as early as 12 h post-transfection.