DSpace community: 化學學系暨研究所

Scandium-Catalyzed Fischer Indole Synthesis: A Highly Efficient Construction of Complicated Indoles

title: Scandium-Catalyzed Fischer Indole Synthesis: A Highly Efficient Construction of Complicated Indoles abstract: Herein, we report an efficient scandium-catalytic reaction protocol for the classical Fischer indole synthesis, which can tolerate a wide variety of polycyclic substrates and allow us to easily construct complex indole structures in high yields for most cases. Moreover, in order to demonstrate the reaction efficacy, we also synthesized two quinazolinone-containing natural alkaloids, their analog, as well as an anticancer indenoindolone compound.

Nickel-Catalyzed Transannulation Reaction of 1,2,3,4-Benzothiatriazin-1,1(2H)-dioxide with Alkyne and the Detailed Investigation of Reaction Mechanism

title: Nickel-Catalyzed Transannulation Reaction of 1,2,3,4-Benzothiatriazin-1,1(2H)-dioxide with Alkyne and the Detailed Investigation of Reaction Mechanism abstract: Herein, we provide two nickel complexes and a series of control experiments to study the mechanism of the nickel-catalyzed transannulation reaction of 1,2,3,4-benzo-thiatriazin-1,1(2H)-dioxide with aryne and alkyne in detail. In addition, we provide a new protocol for the cycloaddition of 1,2,3,4-benzothiatriazin-1,1(2H)-dioxide with alkyne on the basis of a similar reaction pathway.

Metal Free Synthesis of Seven-Membered Biaryl Sultams

title: Metal Free Synthesis of Seven-Membered Biaryl Sultams abstract: A concise, metal-free denitrogenative cyclization of benzothiatriazines was developed for the efficient synthesis of seven-membered biaryl sultams. This method proceeds under simple thermal conditions and tolerates a broad substrate scope. The mechanistic study indicates that the reaction involves the formation of a diradical intermediate.

結合視覺與 SERS 雙重表徵於逆相液體色層分析的技術及其在食品色素與工業染料上之應用

title: 結合視覺與 SERS 雙重表徵於逆相液體色層分析的技術及其在食品色素與工業染料上之應用

A Metal-Free Phthalocyanine Additive for Defect Passivation and Processing Tolerance in High-Efficiency Perovskite Solar Cells

title: A Metal-Free Phthalocyanine Additive for Defect Passivation and Processing Tolerance in High-Efficiency Perovskite Solar Cells abstract: Metal-free phthalocyanines (Pcs) have rarely been explored in perovskite solar cells (PSCs) due to poor solubility and limited processability. Here, we introduce CG-0, a fully substituted metal-free Pc bearing peripheral chlorine atoms and non-peripheral ethoxy chains that confer exceptional solubility, near-infrared absorption, and photochemical robustness. As an additive in wide-bandgap (WBG) PSCs, CG-0 promotes high-quality crystallization, passivates defects, and suppresses non-radiative recombination. Strikingly, ultra-high doping levels (1.75 mm) are tolerated without performance loss, yielding a PCE of 20.41% with an FF of 83.2% under AM 1.5G, and a PCE of 38.60% with an FF of 82.2% under 1000 lux white LED. At high loadings, CG-0 also imparts a vivid, tunable film color, enabling aesthetic and multifunctional device designs. This work establishes a rational molecular design paradigm in which solubility-driven processability, multi-point defect passivation, and interfacial stabilization are integrated into a single additive. The approach not only delivers record WBG PSC efficiencies under both solar and indoor light, but also breaks the constraint of fixed device appearance, opening avenues toward efficient, color-adaptive perovskite photovoltaics.

Experimental investigation of exciton dynamics of thermally activated delayed fluorescence material exhibiting mono-exponential transient PL decay with submicrosecond lifetime in solution

title: Experimental investigation of exciton dynamics of thermally activated delayed fluorescence material exhibiting mono-exponential transient PL decay with submicrosecond lifetime in solution abstract: DMAc-sFL-PN is a reported emitter exhibiting an ultrashort emission lifetime via the triplet state with high oxygen sensitivity in toluene, explained by a direct singlet-harvesting mechanism. We comprehensively investigated the detailed emission mechanisms of DMAc-sFL-PN and its derivatives (D-sFL-PNs). Triplet exciton quenching experiments suggested a minor triplet contribution to the emissions of D-sFL-PNs. In addition, we successfully observed clear thermally activated delayed fluorescence (TADF) from DMAc-sFL-PN in low-temperature toluene. Moreover, DMAc-sFL-PN showed long-lived TADF in the solid state. These results reveal that D-sFL-PNs are a class of charge-transfer fluorophores characterized by slow emission dynamics and inefficient TADF.

Tunable aggregation-induced emission in π-extended Aroylthiophene–Carbazole emitters

title: Tunable aggregation-induced emission in π-extended Aroylthiophene–Carbazole emitters abstract: Benzophenone derivatives have gained substantial attention as versatile acceptor cores for developing efficient emissive materials in organic light-emitting diodes (OLEDs). The photophysical properties of these materials can be systematically tuned through the introduction of electron-donating groups, enabling control over fluorescence, thermally activated delayed fluorescence (TADF), or room-temperature phosphorescence (RTP). In this study, we designed and synthesized a new series of aroylthiophene-based emitters containing N-phenylcarbazole (N-PhCbz) donors and various aryl fragments such as naphthyl, anthracene, and pyrene. Theoretical calculations indicate that the large singlet–triplet energy gaps render these systems unfavorable for TADF, yet their emission behaviors are markedly sensitive to aggregation. The naphthyl and pyrene derivatives exhibit aggregation-induced emission enhancement (AIEE) aided by hydrogen bonding which restricts intramolecular rotation (RIR), whereas the anthracene analogue displays aggregation-caused quenching (ACQ). The pyrene derivative shows a distinct, red-shifted absorption and 3.2-fold emission enhancement in 90 % water–THF mixture due to ordered morphology of aggregate, which is supported by SEM analysis and lifetime measurement in different water fractions. All compounds exhibit solvent-dependent emission, showing a linear correlation in the Lippert–Mataga plot, while their high decomposition temperatures (≥317 °C) confirm excellent thermal stability. Non-doped OLEDs fabricated using these emitters demonstrate efficiencies, with the pyrene derivative achieving the highest external quantum efficiency (EQE) of 0.51 %. These results provide valuable insights into the structure–property relationship of aroylthiophene-based emitters and suggest potential for developing aggregation-enhanced emitters for optoelectronic applications.

Dual-site recognition of sialic acid using an amphiphilic bis‑boronic acid probe in a liquid crystal sensing platform

title: Dual-site recognition of sialic acid using an amphiphilic bis‑boronic acid probe in a liquid crystal sensing platform abstract: Sialic acid, a terminal monosaccharide present on glycoproteins and glycolipids, plays critical roles in cell adhesion, immune recognition, and metastasis, and its abnormal levels are closely associated with disease progression. Herein, we report a liquid crystal (LC)-based optical sensing platform for label-free detection of sialic acid using a newly designed amphiphilic bis‑boronic acid probe (DIBA) that enables dual-site recognition and enhanced binding affinity. When doped into the nematic liquid crystal 4-cyano-4′-pentylbiphenyl (5CB), DIBA induces homeotropic alignment at the LC/aqueous interface, resulting in a dark optical state. Upon exposure to sialic acid, cooperative binding interactions—primarily boronate ester formation with the α-hydroxycarboxyl group, assisted by hydrogen bonding with the glycerol side chain—disrupt the LC alignment and trigger a distinct dark-to-bright optical transition. The binding mechanism was systematically validated by zeta potential measurements, Fourier transform infrared (FTIR) spectroscopy, binding constant determination, and density functional theory (DFT) calculations. The sensor exhibits excellent selectivity against common monosaccharides, a lowest detectable concentration of 25 μM, and a linear response range of 25–500 μM in buffer. Reliable detection down to 50 μM was further demonstrated in spiked human serum albumin samples, indicating good tolerance toward complex biological matrices. This work represents the first LC-based sensing platform for sialic acid detection employing a bis‑boronic acid amphiphilic probe, providing a simple, non-enzymatic, and visually readable approach for bioanalytical sensing applications.

Copper nanoparticle-enhanced liquid crystal immunoassay for highly sensitive detection of HSA via cyano group interaction

title: Copper nanoparticle-enhanced liquid crystal immunoassay for highly sensitive detection of HSA via cyano group interaction abstract: In this study, we developed a liquid crystal (LC)-based immunoassay incorporating copper nanoparticles (CuNPs) as signal amplifiers for the highly sensitive and selective detection of human serum albumin (HSA). The detection mechanism relies on specific immunobinding between HSA and anti-HSA/CuNPs complexes immobilized on a DMOAP-coated glass surface, which perturbs the homeotropic alignment of 4-cyano-4′-pentylbiphenyl (5CB) and induces a dark-to-bright optical transition observable under polarized light. A detection limit as low as 0.05 μg·mL−1 was achieved, representing a nearly 300-fold improvement over conventional LC-based immunoassays without CuNPs amplification. The sensor exhibited excellent selectivity, showing no significant interference from bovine serum albumin (BSA), avidin, biotin, or unrelated antibodies. Comparative studies further demonstrated that CuNPs outperform gold nanoparticles (AuNPs), not only by increasing the effective immunocomplex volume but also through specific interactions between copper atoms and the cyano groups of 5CB, which facilitate LC reorientation. This dual amplification mechanism underscores the unique role of CuNPs in LC-based biosensors and offers a simple, label-free, and ultrasensitive platform for biomarker detection with promising applications in early disease diagnostics and point-of-care testing.

Blueprints for Brightness: A Trilogy of Locking, Substitution, and Extension Strategies in Carbonyl–Nitrogen-Based MR-TADF Emitters

title: Blueprints for Brightness: A Trilogy of Locking, Substitution, and Extension Strategies in Carbonyl–Nitrogen-Based MR-TADF Emitters abstract: Multiresonant thermally activated delayed fluorescence (MR-TADF) materials have emerged as next-generation OLED emitters owing to their narrowband emission, high color purity, and potential for 100% exciton utilization. Among the various MR-TADF scaffolds, carbonyl/nitrogen-based, quinolino[3,2,1-de]acridine-5,9-dione (QAO) cores have attracted significant attention due to their modularity and electronic tunability. This review article presents a systematic analysis of recent advancements in QAO-based emitters, categorized into three molecular design strategies: core locking, core substitution, and core extension. Core locking enhances rigidity, minimizes vibrational loss, and narrows emission profiles critically mandated by blue-emitting MR-TADF systems. Substitution at key positions enables fine control over emission wavelength, ΔEST, and photoluminescence quantum yield (ΦPL). Core extension via π-conjugation elongation or fused aromatic units leads to improved device efficiencies and diverse emission colors, including green and deep-blue electroluminescence. Collectively, these strategies have produced emitters with ΦPL exceeding 90%, EQEs above 30%, and full-width half maximums as low as 20 nm. We conclude by highlighting current limitations, including RISC bottlenecks, doping concentration effects, and synthetic challenges, while proposing design pathways toward next-generation multifunctional, solution-processable, and chiral MR-TADF materials. This review article provides a roadmap for advancing carbonyl-nitrogen based MR-TADF emitters toward high-performance OLED technologies.

Deep-red carbazole–furanonitrile emitters with linker-dependent planarity and aggregation-induced emission

title: Deep-red carbazole–furanonitrile emitters with linker-dependent planarity and aggregation-induced emission abstract: Deep-red emitters have attracted considerable attention in the biomedical field owing to their strong tissue penetration, good biocompatibility, and potential to promote cellular activation and repair. However, many deep-red molecules suffer from low photoluminescence quantum yields (PLQYs) due to dipole–dipole quenching, which limits their performance. To address this, we employed an aggregation-induced emission (AIE) strategy, which offers high brightness, large Stokes shifts, and resistance to aggregation-caused quenching (ACQ). Four donor–acceptor (D–A)- type compounds (5a–5d) were synthesized, featuring carbazole as the electron donor, which enhances molecular rigidity by restricting bond rotation, and 2-oxo-4-phenyl-2,5-dihydrofuran-3-carbonitrile as the electron acceptor to achieve red-shifted emission. The four molecules differ in their π-conjugated linkers, enabling investigation of the effect of molecular planarity on photophysical properties. In solution, their maximum emission wavelengths were 535.0, 638.4, 652.0, and 643.0 nm, respectively, while in thin films, 5a–5c exhibited further red shifts to 654, 699, and 738 nm. Among them, 5a showed the highest fluorescence intensity under UV excitation in the solid state. All compounds displayed twisted intramolecular charge transfer (TICT) behavior in high-polarity solvents, and AIE measurements revealed that only 5a and 5c possessed distinct AIE characteristics. Single-crystal analyses of 5a and 5b indicated that AIE activity correlates with the dihedral angle between the carbazole and the adjacent aromatic ring; larger dihedral angles reduce π–π stacking upon aggregation and restrict intramolecular bond rotation, thereby promoting AIE. These results provide valuable structural insight for the rational design of high-performance AIE-active deep-red emitters for biomedical and optoelectronic applications.

Medium spin FeIII regulating the peroxide selectivity in the heterogeneous oxygen reduction reaction of spin-polarized Fe-TAML complexes

title: Medium spin FeIII regulating the peroxide selectivity in the heterogeneous oxygen reduction reaction of spin-polarized Fe-TAML complexes abstract: Hydrogen peroxide (H2O2) can be produced cleanly and sustainably using electrosynthesis from the oxygen reduction reaction (ORR) via a 2-electron pathway, as opposed to the conventional anthraquinone technique. However, the rational design protocols for promoting the peroxide selectivity of ORR catalysts are still inadequate. This work synthesized a series of medium FeIII complexes with tetra-amido macrocyclic ligands (Fe-TAMLs) using a simplified two-step procedure. A relationship between peroxide selectivity and the spin polarization of metal centers in these Fe-TAML complex ORR catalysts is revealed. Using X-ray absorption spectroscopy (XAS) and X-ray emission spectroscopy (XES), the spin polarization of metal centers in Fe-TAMLs regulated by the ligand modification was studied. We found that the nitro group-substituted ligand Fe-TAML complex was regulated by its spin-polarization and offered the highest spin state enhancing peroxide selectivity about 55% to 78%. An operando XAS study is employed to verify the stability of the oxidation states and the robustness of the coordination structures of the Fe-TAMLs.

Advances in liquid crystal-based sensors driven by nanotechnology: Mechanisms, materials, and emerging trends

title: Advances in liquid crystal-based sensors driven by nanotechnology: Mechanisms, materials, and emerging trends abstract: Liquid crystals (LCs) are unique chemo-responsive materials whose orientational order responds to chemical or physical stimuli at interfaces, producing optical changes observable to the naked eye or measurable via simple optical methods. This property enables LC-based sensors to offer label-free, real-time, and sensitive detection. The incorporation of nanostructured materials introduces new sensing mechanisms and enhances signal outputs through increased surface interactions, localized plasmonic effects, and specific molecular interactions with LC molecules. Unlike other nano-enhanced platforms, LC-based sensors uniquely utilize the collective reorientation of LC molecules to generate macroscopically visible optical signals without the need for sophisticated instrumentation. When combined with the tunable properties of nanomaterials, these systems offer high sensitivity, specificity, and real-time visualization capabilities. This review categorizes nanomaterial integration strategies in LC-based sensors into six key approaches: (1) signal enhancement in LC-based immunosensors, (2) signal enhancement in LC based-DNA/aptamer sensors, (3) dual-signal generation through electro-optic properties, (4) signal amplification at aqueous interfaces, (5) in-situ nanoparticle formation within LC systems, and (6) modulation of LC ordering using nanostructured surfaces. We also discuss current challenges and future opportunities, including scalable fabrication, AI-assisted image analysis, and wearable commercial sensing devices. This review provides a comprehensive perspective on nanomaterial-enhanced LC sensors and offers insights into the design of next-generation chemical and biosensing platforms.

Unveiling hidden colors: visualization-augmented deconvolutional SERS (VAD-SERS) for the detection of food colorants and commercial dyes

title: Unveiling hidden colors: visualization-augmented deconvolutional SERS (VAD-SERS) for the detection of food colorants and commercial dyes abstract: We report an innovative and environmentally friendly technique that integrates column chromatography with surface-enhanced Raman scattering (SERS). It works in concert to meet the demand for an economical and intuitive method for color analysis and detecting illegal applications of colorants in food. Alumina powder was modified sequentially to provide dual functions. It is made lipophilic to serve as the stationary phase for reversed-phase liquid chromatography. It is also impregnated with silver nanoparticles (AgNPs) to be a native SERS sensor. This column technology is termed Visualization-Augmented Deconvolutional SERS (VAD-SERS) because it enables the separation and in situ, color-guided SERS detection of individual colorants in a composite color. The effectiveness of VAD-SERS is demonstrated in an experiment that mimics food color adulteration. It is also exhibited in the deconvolution of the color formation in commercial green and brown candies. VAD-SERS is a highly competitive analytical technique, being cost-effective, as efficient as HPLC, easy to set up and operate, and amenable to expansion to preparative scale and the analysis of colorless substances using Raman mapping.

Isolation, identification and in silico evaluation of novel cholinesterase inhibitors from Terminalia triptera Stapf

title: Isolation, identification and in silico evaluation of novel cholinesterase inhibitors from Terminalia triptera Stapf abstract: Alzheimer’s disease (AD) remains a significant global health challenge, highlighting the need for novel dual inhibitors targeting acetylcholinesterase (AChE) and butyrylcholinesterase (BChE). This study investigated the trunk bark of Terminalia triptera Stapf. as a potential source of bioactive secondary metabolites for AD management. Bioassay-guided isolation led to the identification of two flavan-3-ol derivatives, epicatechin-(4β→8)-ent-catechin (1) and (−)-catechin (2), reported here for the first time from this species. In vitro assays demonstrated that the dimeric compound 1 exhibited stronger dual inhibitory activity against AChE and BChE, with IC50 values of 4.41 × 10−4 and 4.75 × 10−4 mol/L, respectively, surpassing the reference compound berberine chloride. Molecular docking analysis revealed that compound 1 formed extensive interactions within both catalytic and peripheral anionic sites of the enzymes. Density Functional Theory (DFT) calculations indicated high kinetic stability, reflected by large HOMO–LUMO energy gaps (6.66–6.97 eV), while global reactivity descriptors suggested lower electrophilicity (ω = 2.19–2.34 eV), supporting a potentially favorable safety profile. Furthermore, 100 ns molecular dynamics simulations confirmed stable ligand–protein complexes stabilized by hydrogen-bond networks and deep binding within catalytic pockets. Overall, these findings highlight T. triptera and its dimeric proanthocyanidins as promising multi-target candidates for anti-Alzheimer drug development.

Preparation of Carbon Nanodots from Sucrose and Fructose

title: Preparation of Carbon Nanodots from Sucrose and Fructose

Chitin and Chitosan

title: Chitin and Chitosan abstract: This book offers an extensive review of research on chitin and chitosan, focusing on the bioconversion of chitin-rich fishery by-products for the production of enzymes and bioactive compounds. It delves into the chemical modification of chitin and chitosan, examining their properties and diverse applications across nutraceuticals, pharmaceuticals, cosmeceuticals, tissue engineering, regenerative medicine, and clinical veterinary fields. The book highlights the potential of chitinous biomaterials due to their exceptional material properties and biological functionalities. Key features of the book include: (1) an in-depth examination of microbial reclamation of chitin-containing fishery by-products; (2) a comprehensive overview of the synthesis and application of chitin and chitosan derivatives; and (3) contributions from leading global researchers. This publication is indispensable for scientists in academia and industry focused on chitin and chitosan, as well as university students and engineers interested in the advancement of sustainable and eco-friendly biomaterials.

Effects of antigen dosage and chitosan micro/nanoparticle size on immune responses in mice immunized with H5N1 influenza vaccine

title: Effects of antigen dosage and chitosan micro/nanoparticle size on immune responses in mice immunized with H5N1 influenza vaccine abstract: Highly pathogenic avian influenza A/H5N1 remains a persistent threat to public health and poultry production. H5N1 antigens are typically poorly immunogenic and require effective adjuvants for antigen dose-sparing. Here, we evaluated chitosan microparticles (CSMs) and nanoparticles (CSNs) as polymeric nano-adjuvants for an H5N1 influenza vaccine, focusing on the roles of antigen dose and particle size. A purified hemagglutinin antigen was adsorbed onto chitosan particles at doses ranging from 0.15 to 5.0 µg. Both CSNs and CSMs showed consistently high loading efficiency (97–99%). BALB/c mice were immunized intramuscularly in a prime–boost schedule. Chitosan nanoparticles significantly enhanced IgG and hemagglutination inhibition (HI) titers at low antigen doses compared with aluminum hydroxide and antigen-only controls (p < 0.05). Immune responses reached saturation at a 1.5 µg dose of antigen for chitosan nanoparticles and 3.0 µg for chitosan microparticles. IgG subtype analysis suggested a balanced IgG1/IgG2a profile. Collectively, these findings support chitosan-based polymeric nanoparticles as promising adjuvants enabling dose-sparing H5N1 vaccination.

Alditols in complex with boronophenylalanine for improving aqueous solubility for boron neutron capture therapy

title: Alditols in complex with boronophenylalanine for improving aqueous solubility for boron neutron capture therapy abstract: Boron neutron capture therapy (BNCT) aimed at treating brain tumors is deteriorated by the poor aqueous solubility of the BNCT agent, boronophenylalanine (BPA). Solubilizers, such as sorbitol, mannitol and xylitol and their mixing formulas, the storage temperature and time, acid adjusters, and antioxidants, as well as lyophilization conditions were studied. HPLC, 1H-NMR, and scanning electron microscopy (SEM) were used to investigate the alditol–BPA samples. HPLC results showed that the stability of sorbitol–BPA samples improved when the antioxidant Na2S2O5 was used, 98.25 ± 0.31% vs. 94.37 ± 1.24%, P < 0.05. The osmolality ratio of sorbitol–BPA, 0.83 ± 0.03, was lower than that of saline, 1.0, making it physiologically compatible. SEM results of the lyophilized samples showed a proportion of sorbitol–BPA vs. H2O in a molar ratio of 1[thin space (1/6-em)]:[thin space (1/6-em)]10. Sorbitol was the best solubilizer according to the 1H-NMR-derived integral ratio in the decreasing order of sorbitol–BPA, mannitol–BPA, fructose–BPA and xylitol–BPA with the values of 12.15 ± 1.30, 6.65 ± 0.61, 6.13 ± 1.90 and 4.77 ± 0.72, P < 0.05, respectively. The antioxidant Na2S2O5 improved the stability of sorbitol–BPA at 25 °C according to the 1H-integral ratio of 17.60 ± 2.15 vs. 12.67 ± 1.62, P = 0.10. The differences were not statistically significant. From both the HPLC and 1H-integral results, sorbitol emerges as the optimal solubilizer for PBA for further in vivo studies.

Molecular topological quantum computer

title: Molecular topological quantum computer abstract: Biomolecular residue pairs have been utilized in constructing quantum logic gates (QLGs), significantly reducing the hardware size to the subnanoscale level. However, the development of molecular fault-tolerant topological quantum computers (TQCs) presents challenges in error reduction and hardware size minimization. This study presents the manipulation of molecular QLGs (MQLGs) by utilizing protein residue pairs as molecular transistors, enabling the construction of molecular topological QLGs. This innovative approach leverages molecular functionality in quantum computer (QC) designs to build sub-nanometer transistors that significantly reduce size, enhance efficiency, and accelerate computing. The transmission spectra of electron transfer in molecular junction systems were analyzed using the non-equilibrium Green’s function method. The molecular field effect led to the observation of four quantum states on a two-dimensional potential energy surface with two degrees of freedom—proton translation and molecular rotation. These states form a quaternary QLG, similar to a 2-qubit controlled-NOT logic gate. By applying the Kitaev honeycomb lattice model, MQLGs were employed to generate nonabelian anyons that adhere to fusion rules, such as Ising and Fibonacci anyons. Furthermore, quantum circuits incorporating nonabelian anyons and their fusion processes were developed for practical applications. These findings underscore the shift away from conventional atom-based silicon technology and highlight the potential for innovative applications of molecular universal QLGs, particularly in the advancement of sub-nanometer molecular fault-tolerance TQCs.

Utilization of agro-processing by-products for Bacillus velezensis EB.KN15 fermentation and elucidation of its potential fungicide effect

title: Utilization of agro-processing by-products for Bacillus velezensis EB.KN15 fermentation and elucidation of its potential fungicide effect abstract: Agro-processing by-products have been widely used for fermentation to produce bacteria and their bioactive compounds. The aim of this work was to reuse agro by-products as a substrate to produce a bacterial strain Bacillus velezensis EB.KN15 and reporting its potential fungicide effect against various pathogenic fungi. Groundnut oil cake (GOC) was newly investigated as a potential substrate for B. velezensis EB.KN15 fermentation. This substrate contained significant amount of protein (35.7%), lipid (14.3%), total ash (12.34%), and diverse mineral elements. The suitable medium was investigated containing 2% C/N source (mixture of GOC/LB = 2/1), initial pH medium at 6.5, salt compositions of 0.05% CaSO4.2H2O and 0.1% K2HPO4.3H2O, fermented at 34oC, shaking speed at 200 rpm for 36 h. The utilization of a 14 L-bioreactor system for fermentation resulted in harvesting higher bacterial productivity (7.94×1012 CFU/mL) in a much shorter cultivation time (10 h) compared to fermentation in the minor flasks (3.018×109 CFU/mL after 36 h). In bioassays, B. velezensis EB.KN15 showed potential antifungal activity against various pathogenic fungal strains. Of these, Fusarium oxysporum was the most significantly inhibited at a value of 68.18%. The bioactive compounds produced by EB.KN15 was identified using GCMS, and their mechanism interaction was further investigated using a molecular docking study. B. velezensis EB.KN15 was also found producing 2 major plant growth-promoting compounds, including gibberellic acid (GA3) and zeatin with contents of 1589 µg/mL and 30.84 µg/mL, respectively and minor amount of indole-3-acetic acid (IAA) and kinetin. The results suggested that GOC could be used as a promising substrate to produce B. velezensis EB.KN15 for applying as a biocontrol agent in biofungicides and biofertilizers.

Chitosan/carboxymethyl cellulose nanocomposites prepared via electrolyte gelation–spray drying for controlled ampicillin delivery and enhanced antibacterial activity

title: Chitosan/carboxymethyl cellulose nanocomposites prepared via electrolyte gelation–spray drying for controlled ampicillin delivery and enhanced antibacterial activity abstract: This study reports the fabrication of chitosan/carboxymethyl cellulose (C/M) nanocomposites by electrolyte gelation-spray drying and the evaluation of their antibacterial performance as carriers for the antibiotic ampicillin. Chitosan (C), a cationic biopolymer derived from chitin, was combined with the anionic polysaccharide carboxymethyl cellulose (M) at different mass ratios to form stable nanocomposites via electrostatic interactions and then collected by a spraying dryer. The resulting particles exhibited mean diameters ranging from 800 to 1500 nm and zeta potentials varying from +90 to −40 mV, depending on the C:M ratio. The optimal formulation (C:M = 2:1 ratio) achieved a high recovery yield (71.1%) and ampicillin encapsulation efficiency EE (82.4%). Fourier transform infrared spectroscopy (FTIR) confirmed the presence of hydrogen bonding and ionic interactions among C:M, and ampicillin within the nanocomposite matrix. The nano-microcomposites demonstrated controlled ampicillin release and pronounced antibacterial activity against Staphylococcus aureus, with minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) values of 3.2 µg/mL and 5.3 µg/mL, respectively, which were lower than those of free ampicillin. These results indicate that the chitosan/carboxymethyl cellulose nano-microcomposites are promising, eco-friendly carriers for antibiotic delivery and antibacterial applications.

Chitosan nanoparticles prepared by spray drying augment the immune response to an A/H5N1 influenza vaccine in mice

title: Chitosan nanoparticles prepared by spray drying augment the immune response to an A/H5N1 influenza vaccine in mice abstract: Chitosan nanoparticles (CSNs) were produced via spray drying to evaluate the effects of the molecular weight, concentration of chitosan, and nozzle size of a nanospray dryer on its physicochemical properties and adjuvant potential. Three molecular weights (465, 618, and 732 kDa) were tested. CSNs from 465 kDa chitosan had the smallest (95.4 nm) and the highest zeta potential (+45.7 mV), whereas 732 kDa chitosan yielded larger particles (335.9 nm, +29.6 mV). Reducing the chitosan concentration from 0.1% to 0.025% decreased the particle size (358.3 → 95.4 nm) and increased the surface charge (+39.3 → +45.7 mV). CSNs of five different sizes ranging from <100 to 3000 nm were loaded with the A/H5N1 antigen, with 95.3–97.7% loading efficiency and 4881–5035 HAU/mg capacity. Compared with antigen alone or Al(OH)₃ controls, vaccination with CSN formulations elicited significantly stronger immune responses. After booster immunization, serum IgG titers reached 1536–1843, nearly double those induced by Al(OH)₃ (768), while hemagglutination inhibition titers increased to 160–230 HIU (p < 0.05). Biocompatibility and toxicity tests confirmed the safety and good tolerance of CSN-based vaccine formulations. These results demonstrate that CSNs are effective and safe adjuvants for enhancing the immunogenicity of H5N1 vaccines.

Discovery of bioactive compounds with anti‑alzheimer potential from Aralia armata via integrated phytochemical, enzymatic, and computational analyses

title: Discovery of bioactive compounds with anti‑alzheimer potential from Aralia armata via integrated phytochemical, enzymatic, and computational analyses abstract: Aralia armata, a medicinal plant traditionally used in Asia, has attracted increasing attention for its diverse pharmacological properties, primarily attributed to triterpenoid saponins. However, its potential antioxidant, enzyme-inhibitory, and antimicrobial activities remain poorly explored, and systematic phytochemical profiling beyond saponins is lacking. The present study provides the first comprehensive evaluation of the bioactivities and chemical composition of A. armata extracts, with a focus on the ethanol leaf extract (EtOH-L). EtOH-L exhibited the strongest enzyme inhibitory effects among eight tested extracts, particularly against acetylcholinesterase (IC50: 564.36 μg/mL) and butyrylcholinesterase (IC50: 17.62 μg/mL), showing potency close to berberine chloride, the positive control. Antioxidant assays further demonstrated remarkable radical scavenging capacity, with EtOH-L outperforming Trolox in DPPH (IC50: 43.098 μg/mL vs. 58.618 μg/mL) and showing near-equivalent activity in ABTS assays. Strong antibacterial activity was also observed, with EtOH-L and EA-L producing inhibition zones (≈ 29 mm) against Staphylococcus aureus and Escherichia coli, comparable to clinical antibiotics. Phytochemical analyses identified high levels of flavonoids such as myricetin and quercetin, as well as volatile constituents dominated by azafrin methyl ester (75.32%) and 10-deacetylbaccatin III (22.66%). Molecular docking and ADME predictions revealed favorable binding affinities of key phytochemicals toward cholinesterases, along with gastrointestinal absorption and blood–brain barrier penetration, supporting their potential as anti-Alzheimer drug candidates. Collectively, these findings establish A. armata as a novel and rich source of bioactive compounds, expanding its pharmacological profile and highlighting its promise for therapeutic and functional applications.

High-Level Scale Bioproduction of Prodigiosin Using a Novel Designed Culture Medium Completely Based on Organic By-Products and its Potential Anti-Alzheimer Effect: An Experimental and Virtual Study

title: High-Level Scale Bioproduction of Prodigiosin Using a Novel Designed Culture Medium Completely Based on Organic By-Products and its Potential Anti-Alzheimer Effect: An Experimental and Virtual Study abstract: The red microbial pigment - prodigiosin has attracted much attention in research due to its multiple bioactivities, which can be applied in various fields. Production prodigiosin with an eco-friendly strategy is currently an interesting and prioritized research topic. This study introduces an innovative production approach utilizing a novel, eco-friendly culture medium system that completely replaces expensive commercial nutrients with a combination of low-cost organic byproducts (shrimp shell powder and groundnut oil cake). This new approach yielded a remarkably high prodigiosin concentration (7520 mg/L) in an exceptionally short cultivation time (8 h) during large-scale fermentation. Beyond sustainable production, this research identified a novel therapeutic potential for prodigiosin in managing Alzheimer's disease via its ability to block cholinesterase enzymes, which are key targets in Alzheimer's therapy. Besides the experimental approach, computational simulations were used to predict the drug-likeness, pharmacokinetics, and safety profiles of prodigiosin in two forms (neutral and cationic). Notably, molecular docking and DFT analysis revealed effective interactions of prodigiosin with cholinesterase enzymes, with the cationic form showing a more promising capacity for protein target interaction. This study provided scientific insights into the eco-friendly cultural medium for prodigiosin production, its anti-cholinesterase activity, and potential properties through virtual simulations.

I.Quantum chemistry calculation of intermolecular interaction

title: I.Quantum chemistry calculation of intermolecular interaction abstract: 本論文包含了靜態的量子化學計算以及動態的量子動力學。第一章以氫鍵與鹵素鍵為系統，基於量子化學計算探討系統內的分子間作用力與質子轉移機制。第二章以雙量子態為模型探討在開放系統中密度矩陣隨時間的演化。在氫鍵系統中我們選擇醯胺分子對於其N-H…O=C型的氫鍵進行研究，在微擾理論MP2/aug-cc-pVDZ的計算下得到丙烯醯胺的單體以及雙體結構，其雙體結構因N-H…O=C氫鍵的影響在振動光譜上相較於單體會有紅移的現象。此外，我們也引用了密度泛函理論ωB97XD/aug-cc-pVDZ對於甲醯胺與甲酸的雙體及其混合物進行質子轉移的研究，在質子轉移的過程中位能曲面，質子受力，電通量變化都有著對應的關係。對於雙質子轉移的過渡態我們以symmetry adapted perturbation theory做了能量分類，顯示出雙質子轉移的活化能多半來自於電子交換能。對於鹵素鍵的系統我們選擇CF3Cl及CF3Br為路以式酸，搭配不同型態的路以式鹼(1孤對電子、2孤對電子、1孤對電子與未飽和鍵以及π鍵系統)形成雙體，在雙體的結構下探討取代效應、路以式鹼的形態對於分子間作用力的影響。此一研究顯示以CF3Cl及CF3Br為路以式酸的鹵素鍵系統在光譜上皆屬藍移型鹵素鍵，而傳統用於解釋鹵素鍵的σ模型在分子系統逐漸增大的狀況下必須加入其他因素做為微調(例如氫鍵)。另一方面，對於開放系統我們以馮•紐曼的量子主導方成式為基礎，對於布居量與干涉態做微擾的展開，傳統的干涉態皆將起始的相位設為零。此處我們探討不同的起始相位對於布居量與干涉態的影響。

Bioconversion of shrimp shells and squid pens for the production of bioactive compounds

title: Bioconversion of shrimp shells and squid pens for the production of bioactive compounds

Nano/micro composites based on chitosan as novel carries for antibiotics against AMR pathogen bacteria

title: Nano/micro composites based on chitosan as novel carries for antibiotics against AMR pathogen bacteria

Screening of small molecules with varying inhibitory effects on islet amyloid peptide aggregation using liquid crystal-based sensors

title: Screening of small molecules with varying inhibitory effects on islet amyloid peptide aggregation using liquid crystal-based sensors abstract: Islet amyloid polypeptide (IAPP) is a hormone co-secreted with insulin from pancreatic β-cells. Under pathological conditions, IAPP aggregates into cytotoxic oligomers and insoluble amyloid fibrils, impairing β-cell function and potentially contributing to type 2 diabetes (T2D). Although various methods have been developed to screen amyloid inhibitors, many are time-consuming and require specialized equipment. Here, we present a label-free liquid crystal (LC)-based sensing platform for monitoring IAPP aggregation in aqueous solutions. At the LC/aqueous interface where the LC adopts a homeotropic orientation, the formation of IAPP aggregates disrupts the LC ordering, resulting in a distinct dark-to-bright optical transition at concentrations as low as 250 nM. We showed that this transition resulted from the formation of peptide oligomers. By using this mechanism, the system effectively differentiates small molecules with varying inhibitory effects on IAPP aggregation, offering a clear visual readout of changes in LC alignment. This platform thus provides a straightforward and efficient tool for real-time monitoring of peptide aggregation and high-throughput screening of potential anti-amyloid and anti-oligomerization compounds, ultimately facilitating the development of therapeutic strategies against T2D and other amyloid-related disorders.

Detecting copper ions in aqueous solutions through interfacial potential modulation in liquid crystal-based sensors

title: Detecting copper ions in aqueous solutions through interfacial potential modulation in liquid crystal-based sensors abstract: This study introduces a novel liquid crystal (LC)-based sensor designed for copper ion detection by enhancing the potential at the LC/aqueous interface. The sensor employs an amphiphilic molecular probe, 2-(4′-pentyl-[1,1′-biphenyl]-4-yl)-4,5-dihydro-1H-imidazole (5CB-imid), doped into 4-cyano-4′-pentylbiphenyl (5CB) to create copper-selective LCs. At the LC/aqueous interface, the specific interaction between copper ions and 5CB-imid increases the interfacial potential, promoting a homeotropic orientation of the LCs and resulting in a distinct bright-to-dark transition in the optical signal. Zeta potential measurements confirm the increase in surface potential upon copper ion binding, and X-ray photoelectron spectroscopy verifies the presence of copper ions at the interface, supporting the proposed detection mechanism. The sensor achieves a lowest detectable concentration of 5 μM, well below the U.S. EPA’s permissible limit of 20 μM for drinking water and exhibits high selectivity, as it does not interact with other common divalent ions. Unlike other optical sensors, this LC-based system operates without the need for sample pre-mixing, making it highly practical for on-site applications. Its effectiveness was further validated through successful detection of copper ions in wastewater samples from an electroplating factory, showing reliable performance comparable to atomic absorption spectroscopy. Overall, this LC-based sensor offers a sensitive, selective, and efficient approach for environmental monitoring of copper ion contamination in industrial wastewater.

Exploring the inhibition of VEGFR2 tyrosine kinase domain by a novel Schiff base: Crystallographic and computational approaches towards anticancer potential

title: Exploring the inhibition of VEGFR2 tyrosine kinase domain by a novel Schiff base: Crystallographic and computational approaches towards anticancer potential abstract: In this study, we developed a one-pot synthesis method to produce the Schiff base dimer derivative, 2-[4-(trifluoromethyl)benzyl]hydrazinecarbothioamide. This method involves the condensation of aldehyde and amine followed by sulfuric acid-catalysed dimerisation, yielding high-purity compounds with efficient reaction rates. The structural confirmation of the synthesised dimer was achieved through the spectroscopic technique such as FTIR, and single-crystal X-ray diffraction unveiled its dimeric framework formed through intermolecular hydrogen bonding interactions. Furthermore, computational studies such as density functional theory (DFT), quantum theory of atoms in molecules (QTAIM), molecular docking, and dynamic simulations were employed to elucidate the dimer's electronic structure and interaction properties. Notably, molecular docking analysis with the VEGFR2 receptor revealed potential biological interactions, indicating the compound's significant binding affinity and suggesting possible therapeutic applications. The integration of molecular dynamic simulations further confirmed the stability of the dimer-protein complexes, reinforcing the compound's potential efficacy in biological systems.

The production of renewable aviation fuel from waste cooking oil. Part II: Catalytic hydro-cracking/isomerization of hydro-processed alkanes into jet fuel range products

title: The production of renewable aviation fuel from waste cooking oil. Part II: Catalytic hydro-cracking/isomerization of hydro-processed alkanes into jet fuel range products abstract: In this study, the surrogates of long chain paraffins produced from waste cooking oil through hydro-processing was hydro-cracked and hydro-isomerized for studying the process for producing renewable aviation fuel, through carrying out the experiments with varying reaction temperature, pressure, H2-to-alkane ratio and weight hourly space velocity (WHSV) over the home-made NiAg/SAPO(silicoaluminophosphate)-11catalyst. The data of conversion, selectivity, isomer yield and isomer-to-normal (I-to-N) alkane ratio were determined for evaluating the performance of the catalyst. The catalyst characterizations of the fresh and spent catalysts were examined through the technologies of Scanning Electron Microscopy (SEM), powder X-ray diffraction (XRD), thermo-gravimetric analysis (TGA) and fourier-transform infrared (FTIR) spectroscopy. It was found that the rearrangement of vapor-liquid equilibrium and increase in residence time by adjusting the operating conditions improved the performance of hydro-cracking/isomerization. In addition, based on the results of catalyst characterizations, the unreacted feed was dispersed onto the surface of the catalyst, expected to deactivate the catalyst.

A novel liquid crystal aptasensor via DNA aptamer conformational change for on-site detection of cocaine in sewage

title: A novel liquid crystal aptasensor via DNA aptamer conformational change for on-site detection of cocaine in sewage abstract: A novel one-step liquid crystal (LC)-based aptasensor has been developed for on-site detection of trace substances in sewage analysis. The platform utilizes different mechanisms to simultaneously trigger the upper and bottom layers of LC orientation. By employing trace amounts of CTAB in Tris-HCl buffer, the upper layer of LC is aligned, while DNA aptamers modified on a single glass induce the orientation of the bottom layer. When targeting cocaine, the asymmetric single-stranded DNA aptamers transition to a symmetric Y-shape, causing the reorientation of LCs from planar to homeotropic. This results in an optical change from bright to dark in the LC image. The sensing procedure involves adding pre-buffered samples at pH 7.4 to the system in one step. The platform requires only 10 ng of DNA aptamers, which can be kept dry. It enables on-site detection of cocaine in sewage, exhibiting a linear calibration curve from 1 pM to 15 µM in water (R2 = 0.997) with a limit of detection of 0.5 pM. The aptasensor demonstrates quantitative recoveries ranging from 89.6% to 110.9% in sewage samples. This sensitive, robust, and portable LC-based aptasensor shows promise as a tool for on-site detection of trace substances.

Nickel-Catalyzed Intramolecular Dual Annulation Reaction of Alkyl Nitrile-Containing 1,2,3-Benzotriazin-4(3H)-ones: A Pathway to Access Diversely Polycyclic Quinazolinone Alkaloids

title: Nickel-Catalyzed Intramolecular Dual Annulation Reaction of Alkyl Nitrile-Containing 1,2,3-Benzotriazin-4(3H)-ones: A Pathway to Access Diversely Polycyclic Quinazolinone Alkaloids abstract: Herein, we report a nickel-catalyzed intramolecular dual annulation reaction of alkyl nitrile-containing 1,2,3-benzotriazin-4(3H)-ones to synthesize polycyclic quinazolinones. This catalytic reaction can construct the core structure of polycyclic quinazolinone alkaloids; therefore, we also apply this reaction as the critical step to access fifteen relevant alkaloids to demonstrate efficacy.

Nickel-Catalyzed Intramolecular Dual Annulation Reaction of Alkyl Nitrile-Containing 1,2,3-Benzotriazin-4(3H)-ones: A Pathway to Access Diversely Polycyclic Quinazolinone Alkaloids

Novel anti-Phytophthora palmivora activity, plant-promoting effect on durian seedlings and bioactive compounds of endophytic bacterial strains

title: Novel anti-Phytophthora palmivora activity, plant-promoting effect on durian seedlings and bioactive compounds of endophytic bacterial strains abstract: This work aims to isolate and screen the fungicidal endophytic bacterial strains for biocontrol efficacy against Phytophthora palmivora, a soil-borne pathogenic fungus that kills durian trees worldwide. Among more than 100 isolates, 6 strains were screened as potential fungicidal strains with inhibitory efficiency of 67.4–79.8%. Based on 16S rRNA gene sequencing and phylogenetic analysis, these strains were identified as Bacillus amyloliquefaciens EB.CK9, Bacillus methylotrophicus EB.EH34, Bacillus amyloliquefaciens EB.EH18, Bacillus siamensis EB.KN10, Bacillus velezensis EB.KN15 and Paenibacillus polymyxa EB.KN35. In greenhouse tests, the two strains P. polymyxa EB.KN35 and B. velezensis EB.KN15 significantly reduced the damage to diseased roots by P. palmivora (33.3 and 35.6%, respectively), increased the rate of survival of durian trees (only 20.8 and 22.9% plant death, respectively), and showed a positive effect on promoting durian plant growth. Notably, the potential fungicidal effect of last two strains against P. palmivora was recorded for the first time in this work. HPLC analysis showed that these strains can secret several plant growth-promoting compounds, including gibberellic acid (GA3), indole-3-acetic acid (IAA), kinetin, and zeatin. Of these, GA3 and zeatin were produced with a significant amount by both strains. The volatiles bio-synthesized by these isolates were also identified using GC-MS analysis, and some major volatiles were found as fungicidal agents. This study suggested that P. polymyxa EB.KN35 and B. velezensis EB.KN15 may be potential biocontrol candidates for durian P. palmivora and bio-fertilizers for the sustainable production of durian crops.

New record of potential tyrosinase inhibitory, antioxidant and photoprotective effects of Vietnamese Castanea mollissima extracts

title: New record of potential tyrosinase inhibitory, antioxidant and photoprotective effects of Vietnamese Castanea mollissima extracts abstract: In this study, the potential anti-tyrosinase, antioxidant, and ultraviolet (UV) absorption efficiency of the extracts of different parts of Castanea mollissima were evaluated. The leaf extract exhibited the most potential antioxidant effect with 2,2-diphenyl-1-picrylhydrazyl and 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) radical scavenging abilities of >90%. C. mollissima extracts showed high UV-A and UV-B absorption efficiency. In addition, screening of the leaf extract demonstrated C. mollissima leaves as a rich source of tyrosinase inhibitors with maximum inhibitory activity and half-maximal inhibitory concentration values of 96% and 336.43 µg/mL, respectively. This is the first-ever report of screening of leaf extract for its potential activities. Eighteen phyto-compounds were identified from the C. mollissima leaf extract using gas chromatography-mass spectrometry and high-performance liquid chromatography techniques. Of these, the content of compounds 10, 11, 12, 13, 14, and 16 in the C. mollissima leaf extract was significantly high (14.35-88.42 µg/g). The molecular docking, absorption, distribution, metabolism, excretion, and toxicity, and Lipinski's rule of five analyses indicated high interaction efficacy of all the major compounds (docking score values of -6.75 to -8.89 kcal/mol) with the target enzyme tyrosinase, had drug properties, and were non-toxic for human use.

Enhancing Specific Detectivity and Device Stability in Vacuum-Deposited Organic Photodetectors Utilizing Nonfullerene Acceptors

title: Enhancing Specific Detectivity and Device Stability in Vacuum-Deposited Organic Photodetectors Utilizing Nonfullerene Acceptors abstract: Organic photodetector (OPD) studies have undergone a revolutionary transformation by introducing nonfullerene acceptors (NFAs), which provide substantial benefits such as tunable band gaps and enhanced absorption in the visible spectrum. Vacuum-processed small-molecule-based OPD devices are presented in this study by utilizing a blend of boron subphthalocyanine (SubPc) and chlorinated subphthalocyanine (Cl6SubPc) as the active layer. Four different active layer thicknesses are further investigated to understand the intrinsic phenomena, unveiling the suppression of dark current density while maintaining photoexcitation and charge separation efficiency. Experimental results reveal that, at an applied bias of −3 V, the 50-nm-thick active layer achieves a remarkably low dark current density of 1.002 nA cm–2 alongside a high external quantum efficiency (EQE) of 52.932% and a responsivity of 0.226 A W–1. These impressive performance metrics lead to a specific detectivity of 1.263 × 1013 Jones. Furthermore, the findings offer new insights into intrinsic phenomena within the bulk heterojunction (BHJ), such as thermally generated current and exciton quenching. This integration is potentially well-heeled to revolutionize display technology by combining high-sensitivity photodetection, offering new possibilities for novel display panels with sensing applications.

A novel liquid crystal aptasensor via DNA aptamer conformational change for on-site detection of cocaine in sewage

Efficient synthesis of porous triazine-based macrocycles with 22-carbon and 6-nitrogen ring atoms and their adsorption/desorption of non-volatile organic compounds

title: Efficient synthesis of porous triazine-based macrocycles with 22-carbon and 6-nitrogen ring atoms and their adsorption/desorption of non-volatile organic compounds abstract: Porous triazine-based macrocycles with 22-carbon and 6-nitrogen ring atoms were efficiently synthesized and used for adsorbing bisphenol A, sulfamethoxazole, sodium dodecyl sulfate, and polyoxyethylene laural ether from aqueous media; after adsorption, simple extraction to desorb the guests from these porous macrocycles demonstrates a facile and efficient approach for porous materials to adsorb and desorb non-volatile organic compounds, thus being potentially applied to other surfactants or antibiotics.