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Metal phosphosulfides have emerged as unique multifunctional materials, but they present unique synthesis challenges compared to more established material classes such as oxides and nitrides. As a consequence, experimental development and theoretical understanding of phosphosulfides have focused on individual compounds rather than on accelerated broad-range exploration. In this work, we first evaluate the synthesizability and band gaps of 909 hypothetical ternary phosphosulfides by density functional theory. We find 19 previously unknown thermodynamically stable compounds, including the first Si- and Ge-based phosphosulfides. For rapid band gap prediction, we then develop a multi-fidelity machine learning model to translate semilocal density functional theory band gaps into experimentally calibrated band gaps. Importantly, we extend the accelerated material development workflow to the experimental domain by demonstrating a route to high-throughput synthesis and characterization of virtually any phosphosulfide material system. The method is based on thin-film combinatorial libraries and yields over 100 unique compositions in each experiment, enabling us to synthesize four distinct phosphosulfide compounds in only four combinatorial experiments without prior synthesis recipes and without compromising on material quality. Thus, we argue that accelerated materials development workflows combining theory, artificial intelligence, synthesis, and characterization can be viable even for experimentally challenging inorganic materials.

Residual inorganic ions in automated online solid-phase extraction (SPE) workflows can alter electrospray ionization and bias LC-MS/MS quantification of perfluoroalkyl substances (PFAS) in environmental waters. We evaluated the influence of modest salt concentration (10-30 mg/L NaCl or CaCl2) on the PFAS analytical response using an online SPE-LC-MS/MS system in negative ESI-MRM (Electrospray Ionization-Multiple Reaction Monitoring) mode. PFBA (50 ng/L) was non-detectable under salt-free conditions but produced well-defined peaks after salt addition, with detection limits improving to 0.17-0.22 ng/L (LOD) and 0.57-0.74 ng/L (LOQ) at 20-30 mg/L of NaCl and CaCl2. The isotopically labeled internal standard remained stable across conditions, but the PFBA/13C4-PFBA area ratio increased from 1.67 to 1.89, demonstrating incomplete compensation for salt-dependent response changes by isotope dilution. A matrix effect assessment across the full PFAS target list revealed a wide range from - 74% to + 1005%, with short-chain compounds exhibiting the strongest enhancements (up to tenfold for PFPeA) and longer-chain PFAS showing weaker or negative effects. NaCl amplified chain length-dependent contrast more strongly than CaCl2 did, producing divergent responses, particularly for C8-C9 compounds. These findings demonstrate that the environmentally relevant salt concentrations substantially alter PFAS response patterns in automated online SPE-LC-MS/MS systems, with implications for method validation and data interpretation. The ionic composition should be explicitly considered when quantifying PFAS in water matrices with varying ionic composition, particularly for short-chain compounds where internal standardization provides incomplete correction.

Low-dimensional antiaromatic carbon-based nanostructures have attracted tremendous interest lately due to their distinctive electronic, optical and magnetic properties. These properties make them attractive for a myriad of potential applications in the fields of advanced organic optoelectronics, electronics, spintronics, photovoltaics, and quantum materials. However, their synthesis remains elusive due to their intrinsic electronic instability and high reactivity. In this context, recent advances in on-surface synthesis under ultra-high vacuum conditions have enabled the controlled generation and rationalization at the atomic scale of these compounds. In this review, we first introduce the concept of antiaromaticity and its main progress using solution-based methodologies. Then, we summarize key developments in the formation and characterization of individual antiaromatic molecules, one-dimensional polymers and two-dimensional networks on surfaces under ultra-high vacuum conditions. We highlight how molecular precursors are designed and surface conditions tuned to thermally or electronically direct skeletal rearrangements, enabling the formation of antiaromatic moieties, compounds and polymers, including cyclobutadiene, pentalene or cyclooctatetraene subunits, cyclocarbons, and other 4n π-electron systems. Finally, we discuss the implications of these findings for future applications, offering a perspective on emerging challenges in the surface-assisted chemistry of antiaromatic systems.

The development of innovative anticancer agents is essential for addressing cancer-related complications and reducing mortality rates associated with the disease. This study employed a machine learning approach to assess the anticancer efficacy of various triphenylphosphonium salt derivatives against the rhabdomyosarcoma cell line (RD). The research used resources from the publicly accessible Online Chemical Database and Modelling Environment (OCHEM). The dataset for QSAR modeling included 751 compounds exhibiting cytotoxic activity against RD cells. The predictive performance of the QSAR models was comprehensively validated using both cross-validation techniques and external test sets. Five compounds identified by the QSAR models as having high anticancer activity were then evaluated in vitro on RD cell lines. Based on cytotoxicity indices of the various types of non-oncogenic cell lines used in the presented in vitro study - L20B (modified mouse fibroblasts), BHK-21 (baby hamster kidney), and CEF (chicken embryonic fibroblasts) - to determine the potential selective action of the studied phosphonium salts as anticancer agents, the obtained results indicate that salt 2 can be considered the most promising object with a highly selective mechanism of anticancer action. The remaining salts, which demonstrated lower, more specific cytostatic activity and, accordingly, a less pronounced selective cytotoxicity index, can serve as useful and promising scaffolds for further research into the analysis and development of new effective anticancer agents.

Acute poisoning remains a major public health concern in rural India due to easy accessibility of toxic substances and limited mental health support. This retrospective observational study was conducted at a tertiary care teaching hospital in rural Bengaluru to evaluate the clinical and epidemiological profile of poisoning cases. Medical records of 100 patients admitted with acute poisoning over 1 year were analyzed. The mean age of patients was 28 years, with the majority in the 21-30-year age group, and a female predominance (57%). Suicidal intent accounted for 85% of cases. Organophosphorus compounds were the most common agents, followed by drug overdoses and pyrethroid compounds. All exposures occurred via the oral route, and 74% of patients presented within 4 hours of ingestion. Vomiting was the most common presenting symptom, followed by abdominal pain and altered sensorium. Laboratory abnormalities included elevated liver enzymes and electrolyte disturbances. The mean duration of hospitalization was 4 days. No mortality was observed during the study period. Acute poisoning in rural Bengaluru predominantly affects young adults and is largely associated with suicidal intent. Early presentation and prompt management contribute to favorable outcomes. Preventive strategies focusing on mental health support and the regulation of toxic substances are essential.

Ten prenylated acylphloroglucinols were obtained from the whole herb of Hypericum scabrum, four of which (1-4) are undescribed compounds. Structural identification was accomplished by extensive spectral analyses including HRESIMS, 1D and 2D NMR, DP4+ combined with 13C NMR quantum calculation as well as ECD simulation. Subsequent cytotoxic and neuroprotective activity assays revealed that all compounds except 4, 8, and 9 exhibited moderate cytotoxicity against Cal-27 cells, with compound 1 displaying the strongest activity (IC50 = 21.29 ± 0.03 µM). At varying concentrations, all tested compounds exerted certain protective effects against corticosterone-induced damage to PC12 cells, with compound 9 showing the strongest protective activity. These findings underscore the dual cytotoxic and neuroprotective potential of prenylated acylphloroglucinols from H. scabrum, highlighting their promise as candidates for human health and therapeutic development.

The rising prevalence of obesity underscores the need for safe, sustainable dietary interventions. Medicine-food homologous (MFH) citrus species possess nutritional and pharmacological potential, yet their functional diversity remains unclear. This study characterized the phytochemical profiles of five MFH citrus species (Daidaihua, Foshou, Huajuhong, Xinhui Chenpi, and Xiangyuan) and evaluated their comparative effects on the gut microbiota and obesity in healthy and high-fat-diet (HFD)-induced obese mice. High-performance liquid chromatography (HPLC) analysis revealed eight characteristic compounds, including three flavanone-O-glycosides (naringin, hesperidin, and neohesperidin), three polymethoxyflavones (PMFs; nobiletin, tangeretin, and 5-demethylnobiletin), one flavanone aglycone (naringenin), and one coumarin (5,7-dimethoxycoumarin), with each species exhibiting a distinct profile. All MFH citrus extracts were found to modulate the gut microbiota by increasing diversity, enriching beneficial genera (e.g., Akkermansia), and suppressing the opportunistic pathogen Staphylococcus. Metabolically, all MFH citrus extracts significantly lowered fasting or random glucose, although dynamic glucose tolerance was not significantly improved; Daidaihua, Huajuhong, and Xiangyuan reduced serum triglyceride levels, while Foshou increased serum HDL-C levels as well as inhibiting weight gain and white adipose tissue accumulation. The identified characteristic compounds are likely responsible for the observed bioactivities. These findings suggest species-specific metabolic benefits potentially linked to gut microbiota modulation of MFH citrus, providing a preliminary basis for the targeted development of citrus-derived functional foods for personalized nutrition.

The disinfectant action of the mixed oxidants (MIOXs) was compared with that of sodium and calcium hypochlorite (NaClO and Ca(ClO)2) in the post-treatment of anaerobic effluent. The following responses were evaluated: microbiological reduction (total coliforms and Escherichia coli); disinfection byproducts formation (total trihalomethanes-THM4, i.e., the sum of chloroform (TCM), bromodichloromethane (BDCM), dibromochloromethane (DBCM), and bromoform (TBM); and changes in physicochemical parameters: pH, temperature, redox potential, conductivity, chemical oxygen demand, ammonia nitrogen (N-NH4+) and ions: sodium, calcium, magnesium, potassium, chloride, chlorate, chlorite, nitrite, nitrate, sulfate, and phosphate. The experiment was conducted using a jar test system for 20 min at 100 rpm with a dosage of 2 mg of Cl2·L-1. Microbiological results indicated greater efficiency in the removal of total coliforms for MIOX, with results showing a log reduction from 6.23 log10 MPN per 100 mL to 1.68 ± 0.13, 1.94 ± 0.08, and 2.53 ± 0.39 log10 MPN per 100 mL for Ca(ClO)2, NaClO, and MIOX, respectively. THM4 formation was predominantly TCM, with levels below the limit of detection for DBCM, BDCM, or TBM. The increases in electrical conductivity stood out among the physicochemical parameters, being more pronounced for MIOX. This result suggested that MIOX may have promoted greater ionic transport in the aqueous matrix, thereby enhancing disinfection. MIOX also demonstrated greater efficiency in oxidizing nitrogen compounds. This study suggests that mixed oxidants can exert a combined effect on the removal of nitrogen compounds, thereby improving the treatment of anaerobic wastewater containing N-NH4+.

Both dihydropyrido[1,2-a]indolones and CF3-containing compounds are widely found in natural products and pharmaceutical agents. Therefore, the development of new synthetic methods for the construction of CF3-containing dihydropyrido[1,2-a]indolones remains highly significant, as these compounds represent promising candidates for drug discovery. In this study, a photo-driven Ir(ppy)3-catalyzed radical cascade [4 + 2]/[4 + 2] cycloaddition of simple N-acryloyl indoles and Umemoto reagent I is reported, which provides a straightforward and efficient route to a range of CF3-containing dihydropyrido[1,2-a]indolones under mild conditions. The protocol exhibits broad functional group tolerance, including various synthetically useful substituents. The reaction proceeds through four sequential radical additions, leading to the dimerization of N-acryloyl indoles along with the formation of four C-C bonds and two fused six-membered rings. The successful scale-up experiment and product derivatization studies further demonstrate its synthetic utility. A plausible reaction mechanism has also been proposed based on mechanistic studies and the isolation of several undesired [4 + 2] cycloaddition byproducts.

Three undescribed dimeric benzannulated spiroketals (1 - 3) were isolated from the fermented broth of Chaetomium sp. UJN-EF006, an endophytic fungal strain derived from Vaccinium bracteatum. Structures of these distinctive fungal products were elucidated by comprehensive spectroscopic analyses, and their absolute configurations were determined via electronic circular dichroism analyses. Of note, compounds 2 and 3 were unstable under normal storage condition, and three transformation products (3a - 3c) derived from 3 were further separated and structurally characterised. The inhibitory activities of available compounds against α-glucosidase, along with human MDA-MB-231 and A549 carcinoma cells, were also evaluated, with 3c exhibiting significant cytotoxicity.

In recent literature, the RPNNP ligand 2,9-bis(phosphinomethyl)-1,10-phenanthroline (R = tBu, Ph) has been employed to study dearomatisation reactions at ruthenium, cobalt and iron. In this study we report the reactions of simple cobalt compounds with the tBuPNNP ligand. Paramagnetic CoII complexes were accessed by reaction of tBuPNNP with either CoCl2 or [Co(MeCN)6][BF4]2. Notably, the X-ray structure shows that CoII(tBuPNNP)Cl2 exhibits 5-coordination with a tridentate tBuPNNP ligand and one pendant phosphine. Chloride abstraction results in [CoII(tBuPNNP)Cl][BArF4] in which the PNNP is tetradentate and the chloride occupies an axial position. Magnetic measurements in solution demonstrated that the chloride complexes, CoII(tBuPNNP)Cl2 and [CoII(tBuPNNP)Cl][BArF4], have high-spin ground states but the MeCN complex [CoII(tBuPNNP)(MeCN)][BF4]2 formed by reaction of [CoII(NCMe)6][BF4]2 with tBuPNNP exhibits a low spin ground state. The single crystal X-ray data reveal a substantial reduction in the Co-N and Co-P bond lengths compared to the chloride complexes. Reduction of CoII(tBuPNNP)Cl2 caused dissociation of the chloride ligands and formation of high-spin [CoI(tBuPNNP)][PF6]. Methylation of CoII(tBuPNNP)Cl2 followed by elimination of methane provided a route to the dearomatised CoI(d-tBuPNNP), a direct analogue of Nakajima's CoI(d-PhPNNP) in which a hydrogen is abstracted from tBu2P-CH2-C to form a vinyl substituent at phosphorus tBu2P-CHC. Alternatively, the reaction of CoII(tBuPNNP)Cl2 with NaBEt3H yielded the same species. The Co-P distance for the PtBu2(vinyl) ligand of CoI(d-tBuPNNP) is much shorter than for the PtBu2(alkyl) ligand. Reaction of CoI(d-tBuPNNP) with H2 generated CoI(m-tBuPNNP) which can be considered as a 1,2-hydrogenation product of the dearomatised vinylphenanthroline ring; this is also an analogue of one of Nakajima's complexes. However, in addition, the 1,4-hydrogenation product CoI(h-tBuPNNP) was found as an intermediate. Reaction of [CoII(PNNP)(MeCN)](BF4)2 with NaBEt3H generates the CoI hydride CoI(tBuPNNP)H. Subsequently, both CoI(m-tBuPNNP) and CoI(h-tBuPNNP) are formed together with a dihydrogenation product, CoI(q-tBuPNNP).

NASICON-type cathode materials have garnered significant interest for their stable structure and favorable Na+ diffusion pathways. However, Na3MnTi(PO4)3 (NMTP) often suffers from substantial voltage hysteresis and limited capacity, primarily attributed to intrinsic anti-site defects. To address this challenge, we propose an Al-doping strategy to simultaneously reduce the polarization and enhance the electrochemical activity. A series of Na3+ xMnTi1- xAlx(PO4)3 (x = 0, 0.05, 0.1) compounds are synthesized, with Na3.05MnTi0.95Al0.05(PO4)3 (NMTAP-0.05) demonstrating an optimal specific capacity and ideal cyclability. In situ XRD reveals the coexistence of solid-solution and biphasic reactions, while ex situ XAS analyses confirm highly reversible Mn2+/Mn4+ redox behavior. When paired with hard carbon (HC) in full-cell, NMTAP-0.05//HC delivers a high capacity, highlighting its practical potential. This work provides new insights into designing high-performance phosphate-based cathodes for sodium-ion batteries.

The study demonstrates the possibility of using starch to model macromolecular crowding and intracellular medium. A kinetic approach is used to reveal specific functioning of butyrylcholinesterases from different sources in the starch medium. In the study solutions, the Michaelis constant increases, indicating a decrease in the enzyme affinity for the substrate in the presence of the polymer. In the 9% starch solution, this parameter for butyrylcholinesterase from equine serum is 4.6 times higher than in the buffer solution, while the decrease in Vmax is not significant; Vmax values in most solutions are close to those in buffer solution. Model compounds-glycerol and sucrose-are used to impair diffusion control of the reaction studied. Inhibition mechanisms are retained in solutions with starch concentrations, ranging from 1 to 5%, whatever the inhibitor-chlorophos or neostigmine-is used.

A versatile palladium-catalyzed sequential arylation strategy has been developed for the efficient synthesis of structurally diverse 2,5-diarylated thiazoles (4a-4s). This modular approach enabled the synthesis of three distinct substitution motifs, donor-A-donor (D-A-D, Series I), acceptor-π-donor (A-π-D, Series II), and donor-π-acceptor (D-π-A, Series III), with thiazole serving as the electronically active bridge. Regioselective C5 and C2 arylation, achieved under tailored conditions, offered broad functional-group tolerance, accommodating both electron-rich donors and electron-deficient acceptors. The method delivered the targeted scaffolds in moderate to excellent yields (40-70%), underscoring both its synthetic efficiency and broad applicability. Comprehensive photophysical studies established clear structure-property relationships. D-A-D systems showed localized π-π* absorption with moderate emission, whereas A-π-D systems displayed pronounced intramolecular charge transfer (ICT), with several derivatives, most notably 4j (TPA donor), achieving near-unity fluorescence quantum yields (ΦF = 89%). Importantly, the D-π-A framework also exhibited strong ICT, evidenced by substantial Stokes shifts (up to 7660 cm-1), extensive solvatochromic responses, and red-shifted, tunable emission extending into the green-yellow region (420-550 nm). The Lippert-Mataga and Bilot-Kawski analyses confirmed pronounced excited-state dipole reorganization in representative compounds such as 4b, 4j, 4m, and 4q, thereby identifying them as sensitive, polarity-responsive fluorophores. Conversely, anthracene-substituted thiazoles, despite their intense absorption, showed low quantum yields. Overall, this work demonstrates the strategic utility of Pd-catalyzed sequential arylation in accessing a versatile library of thiazole fluorophores. By integrating synthesis, photophysical and solvatochromic studies, and DFT analysis, we validate thiazole as a versatile π-bridge scaffold with significant potential for OLEDs, laser dyes, and fluorescence sensing platforms.

A comprehensive phytochemical investigation of the whole plant extract of Ainsliaea glabra Hemsl. led to the isolation of nine compounds, including a new ursane-type triterpene fatty acid ester named 3β-O-heptadecanoyl-urs-12-ene (1), along with eight known compounds (2-9). Their structures were elucidated based on extensive spectroscopic analysis, including 1D and 2D NMR and HR-ESI-MS, and comparison with the literature. Biological activity evaluation results revealed that compound 1 displayed the most potent tyrosinase inhibitory activity with an IC50 value of 16.7 μg/mL.

Respiratory syncytial virus (RSV) is a prevalent viral respiratory infection that has been increasingly affecting children under 5 years old globally. Although RSV can infect individuals of all ages, certain groups are at higher risk, particularly infants and young children. This growing concern underscores the urgent need for effective therapeutic options. In this context, drug repurposing emerges as a promising strategy, allowing existing medications to be utilized for new therapeutic applications beyond their original indications. In this research, we utilized library of FDA-approved antiviral drugs that show potential for repurposing. We performed molecular docking against RSV nucleoprotein. The two resulting drugs, ganciclovir and acyclovir, reveal notable binding energy and critical interactions. Further ADMET profile and prediction of activity spectra for substances (PASS) analysis show potential to be antiviral drugs against nucleoprotein. Furthermore, molecular dynamics simulations for 500 ns were conducted, along with calculations of principal component analysis (PCA) and Gibbs free energy for the most promising ligand-receptor complexes identified in docking ADMET and PASS analysis (ganciclovir and acyclovir). The simulations provided insights into their thermodynamic and dynamic properties, further investigating the docking results. The findings from this study offer valuable leads for the development of therapeutic agents against RSV. However, to substantiate the preventive and therapeutic potential of these compounds, further validations, including in vitro, animal studies, and rigorous clinical trials, are necessary.

Volatile organic compounds (VOCs) are important precursors to secondary organic aerosol (SOA) and ozone. Fragranced personal care products (PCPs) have been identified as important contributors to VOC emissions in urban and indoor environments, particularly as a source of limonene, which has high SOA mass yields. However, the factors controlling fragranced PCP emission dynamics from different surface types remain unclear. This research quantified the emission dynamics of limonene evaporation from different fragranced PCP types spread across different surface materials. To conduct the study, an equal mass of body wash, lotion, shampoo, and shower scrub was evenly spread across a standardized surface area of glass, silicone, or fabric. The PCP-covered surfaces were placed in a mason jar that was flushed with clean air, and headspace samples were collected every 5-15 minutes on multi-bed adsorbent cartridges. The samples were analyzed via offline thermal desorption gas chromatography-mass spectrometry (TD-GC-MS). Eight different monoterpenoids were identified across all PCP types, with limonene accounting for over 80% of the measured emissions in most products. Limonene also dominated the atmospheric oxidant reactivity of the emissions for all products except body wash, which had a significant oxidant reactivity contribution from linalool. The results illustrate that limonene emission dynamics from PCPs were more dependent on the surface material rather than the type of PCP, where silicone (e.g., permeable material) had the slowest emission rate and served as a limonene reservoir. These results will help improve models of indoor air quality by providing information on VOC emission dynamics from different types of indoor surfaces.