bluuebunny/crossref_metadata_2025_split huggingface dataset:
Hydrogen Evolution Catalysis by Cobalt Complexes of an Aza‐Bridged Bis‐1,10‐Phenanthroline Ligand Bearing Pendant Basic Sites
Authors: Guan Bin , Liu Jiale , Leng Ji‐dong , Fan Ting , Tong Lianpeng 
Published: August 2024

AbstractA novel series of molecular Co(II) complexes with aza‐bridged bis‐1,10‐phenanthroline (bpa) ligands have been synthesized and reported for the catalytic hydrogen evolution reaction (HER). Various nitrogen donor substituents are introduced at the aza‐bridge of the bis‐phenanthroline moieties render intramolecular basic sites in the complexes’ second‐coordination sphere. Modifying the pendant nitrogen donor significantly influences the catalytic HER performance. Among these, the cobalt complex with the (2‐pyridyl)methyl substituted bis‐phenanthroline ligand (L3) exhibits the most photocatalytic HER efficiency in both organic and aqueous media. Under optimized conditions with [Ru(bpy)3]2+ as a sensitizer and ascorbic acid as an electron donor, [CoII(L3)(TfO−)2] achieves an initial turnover frequency (TOF) of 1882±65 h−1 per catalyst and a turnover number (TON) of 4842±122 in a 3 hour reaction period under the irradiation of visible light. Combined experimental and theoretical evidences illustrate that phenanthroline moieties of the bpa ligands act as electron mediators during the HER catalysis, while the pendant nitrogen donor substituents mediate proton transfer. This work provides a unique example for understanding the activity‐structure relationship of homogeneous HER catalyst concerning the redox‐active properties and second coordination sphere basic sites of organic ligand platforms.
What is the Origin of the Regioselective C3‐Hydroxylation of L‐Arg by the Nonheme Iron Enzyme Capreomycin C?
Authors: Cao Yuanxin , Wong Henrik P. H. , Warwicker Jim , Hay Sam , de Visser Sam P. 
Published: August 2024

AbstractThe nonheme iron dioxygenase capreomycin C (CmnC) hydroxylates a free L‐arginine amino acid regio‐ and stereospecifically at the C3‐position as part of the capreomycin antibiotics biosynthesis. Little is known on its structure, catalytic cycle and substrate specificity and, therefore, a comprehensive computational study was performed. A large QM cluster model of CmnC was created of 297 atoms and the mechanisms for C3−H, C4−H and C5−H hydroxylation and C3−C4 desaturation were investigated. All low‐energy pathways correspond to radical reaction mechanisms with an initial hydrogen atom abstraction followed by OH rebound to form alcohol product complexes. The work is compared to alternative L‐Arg hydroxylating nonheme iron dioxygenases and the differences in active site polarity are compared. We show that a tight hydrogen bonding network in the substrate binding pocket positions the substrate in an ideal orientation for C3−H activation, whereby the polar groups in the substrate binding pocket induce an electric field effect that guides the selectivity.
A Comparative Study of a High‐Pressure Polymorph of I2O5 and its Ambient‐Pressure Modification
Authors: Teichtmeister Tobias A. , Johrendt Dirk , Bernhart Alexander Hugo , Heymann Gunter , Huppertz Hubert 
Published: August 2024

AbstractA hitherto unknown modification of I2O5 was obtained from high‐pressure/high‐temperature syntheses in a Walker‐type multianvil device at 8 GPa and 250 °C. HP‐I2O5 crystallizes in the monoclinic crystal system with space group P21/c (no. 14) with the unit cell parameters a=12.0612(3) Å, b=4.8613(2) Å, c=6.9585(2) Å, β=100.10(1)° (at 173 K), and four formula units per cell. The single‐crystal structure data are accompanied by powder X‐ray diffraction data at ambient and elevated temperatures. Furthermore, DFT calculations were carried out to investigate the phase transition between the ambient‐pressure polymorph NP‐I2O5 to the newly synthesized high‐pressure phase.
Chiral Amphiphilic Au23 Cluster and Its Specific Recognition to Remote Di‐amines
Authors: Wu. Junfei , Wang Chen , Chen Ling , Lv Ying , Cui Mengting , Li Qingliang , Zhang Xiangyu , Wang Chen , Yu Haizhu , Zhu Manzhou 
Published: August 2024

AbstractThe atomic precision of metal nanoclusters and variability of surface ligands pave the way for their rational design and functionalization, whereas the property strengthening in multiple ways has been long challenging. Herein, improved amphiphilicity, chirality, thermostability, and strong CPL (circularly polarized luminescence) properties have been accomplished by facile ligand exchange of [Au23(CHT)16]− with HCapt (HCHT and HCapt denote cyclohexanethiol and captopril). In addition, the obtained chiral [Au23(SR)16]− (short for [Au23(CHT)16‐x(Capt)x]−) clusters show specific binding affinity to remote‐diamines (such as arginine and single/double strand DNA), originating from the hydrogen bonding and Van der Waals interaction among the surface Capt ligands and the di‐amine groups.
Exploring the Impact of Protein Chain Selection in Binding Energy Calculations with DFT
Authors: Lindahl Erik , Friedman Ran 
Published: August 2024

AbstractCalculation of binding free energies between a protein and a ligand are highly desired for computer‐aided drug design. Here we approximate the binding energies of ABL1, an enzyme which is the target for drugs used in the treatment of chronic myeloid leukaemia, with minimal models and density functional theory (DFT). Starting from the crystal structures of protein‐drug complexes, we estimated the binding free energies having used all available individual molecules (protein chains) within each structure, not only a single one as commonly used, in order to see if the choice of the protein chain is important in such calculations. Differences were observed between chains in the same file. Energy decomposition analysis (EDA) revealed that the most important factors for binding were exchange, repulsion and electrostatics. The desolvation term varied dramatically between the inhibitors (between 4.2 and 92.3 kcal/mol). All functionals showed similar patterns in the EDA and in discriminating between the ligands. Non‐covalent interactions (NCI) analysis was used to further explain the differences between protein chains and functionals. Overall, it is shown that small minimal models of a drug binding site can be useful to infer on the suitability of an initial crystal structure for further analysis such as EDA.
Freezing Conformers for Gas‐Phase Förster Resonance Energy Transfer
Authors: Toft Lindkvist Thomas , Djavani‐Tabrizi Iden , Chen Li , Brøndsted Nielsen Steen 
Published: August 2024

AbstractVarious techniques are available to illuminate geometric structures of molecular ions in gas phase, such as Förster Resonance Energy Transfer (FRET) informing on distances between two dyes covalently attached to a molecule. Typically, cationic rhodamines, which absorb and emit visible light, are used for labeling. Extensive work has revealed that the transition energy of a rhodamine is intricately linked to its nearby microenvironment, with nearby charges causing Stark‐shifted emission. This occurs because the inter‐dye Coulomb interaction is weaker in the excited state (S1) than in the ground state (S0) due to the increase in polarizability upon excitation. Therefore, absorption and emission spectra, along with FRET efficiencies, provide insights into structural motifs. At room temperature, multiple conformers often co‐exist, leading to overlapping absorption bands among different conformers and broad spectra. To study specific conformers, it is necessary to isolate them, for example, using ion‐mobility spectrometry. Another approach is to reduce temperature, which results in spectral narrowing and distinct absorption bands, allowing for the selection of specific conformers through selective excitation. Here, we describe the instrumentation used for cryogenically cold FRET experiments and discuss recent results for small model systems, as well as future directions for a technique still in its infancy.
Employing Ammonia for the Synthesis of Primary Amines: Recent Achievements over Heterogeneous Catalysts
Authors: Zhang Mingkai , Qi Zening , Xie Min , Qu Yongquan 
Published: August 2024

AbstractPrimary amines represent highly privileged chemicals for synthesis of polymers, pharmaceuticals, agrochemicals, coatings, etc. Consequently, the development of efficient and green methodologies for the production of primary amines are of great importance in chemical industry. Owing to the advantages of low cost and ease in availability, ammonia is considered as a feasible nitrogen source for synthesis of N‐containing compounds. Thus, the efficient transformation of ammonia into primary amines has received much attention. In this review, the commonly applied synthetic routes to produce primary amines from ammonia were summarized, including the reductive amination of carbonyl compounds, the hydrogen transfer amination of alcohols, the hydroamination of olefins and the arylation with ammonia, in which the catalytic performance of the recent heterogeneous catalysts is discussed. Additionally, various strategies to modulate the surface properties of catalysts are outlined in conjunction with the analysis of reaction mechanism. Particularly, the amination of the biomass‐derived substrates is highlighted, which could provide competitive advantages in chemical industry and stimulate the development of sustainable catalysis in the future. Ultimately, perspectives into the challenges and opportunities for synthesis of primary amines with ammonia as N‐resource are discussed.
Stability of population genetic structure in large yellow croaker (Larimichthys crocea): Insights from temporal, geographical factors, and artificial restocking processes
Authors: Yao Ji‐Xiang , Lin Hung‐Du , Wu Li‐Sheng , Wu Li‐Na , Yuan Ji‐Gui , Ding Shao‐Xiong 
Published: August 2024

AbstractDespite concerns about overfishing and the potential impact of release programs on wild populations, our study of 3116 individuals from 13 wild populations and 2787 individuals from two cultured populations in Zhejiang and Fujian provinces spanning 2008 to 2023 reveals a relatively stable genetic diversity in Larimichthys crocea. Surprisingly, the genetic diversity of wild large yellow croaker populations has remained consistent over the years, suggesting minimal influence from population declines due to overfishing. With the exception of populations in Sansha Bay and Luoyuan Bay, no significant genetic differences were observed among wild populations, indicating a single panmictic genetic population across the East and South China seas. Notably, significant genetic differentiation exists between cultured and wild populations, suggesting a possible limited genetic adaptation of cultured‐released individuals to the wild environment. The genetic differences observed between the Sansha Bay, with its adjacent Luoyuan Bay populations, and other wild populations underscore the dual effects of habitat environment and farming activities on the genetic structure of large yellow croaker. Our findings suggest that, despite declines in population numbers due to overfishing and expands extensive cultured releases, the genetic diversity of L. crocea populations remains largely unaffected. Moreover, the L. crocea population along the Chinese coast appears to form a single panmictic population with considerable genetic diversity.
Environmentally Benign Synthesis of Magnetic Fe3O4 Nanoparticle/Carbon Black/Copper‐Quercetin Rods for Sensitive, Disposable Electrochemical Sensor for Mitoxantrone
Authors: Alake John , Ssekatawa Kenneth , Mohite Sachin , Kwabena Adu Darko , Wisdom Ike Blessing , Chauhan Ruchika , Miya Lungelo , Nate Zondi , Karpoormath Rajshekhar 
Published: August 2024

AbstractPhenolic compounds have a variety of activities but are most famous for their antioxidant and metal‐chelating properties. We explore the green synthesis and application of Fe3O4 nanoparticles, carbon black (CB), and copper‐quercetin (Cu−Q) composite for a disposable electrochemical sensor for mitoxantrone. Fe3O4 was synthesised using Camellia sinensis leaf extract. The copper‐quercetin was synthesised by titrating copper acetate solution with quercetin monohydrate solution at room temperature. Equal amounts of Fe3O4, CB, and Cu−Q were mixed to form Fe3O4‐CB/Cu−Q. The Fe3O4‐CB/Cu−Q/SPE has the lowest detection limit (55.47 pM) compared to previous mitoxantrone sensors. The average recovery was 102.2 %, with an RSD of 4.67 % in serum. The sensor maintained an average accuracy of 98.99 % in the presence of the interfering agent. The detection limit of the new sensor is about five times lower than that of the previous Fe3O4 and carbon black electrode. Therefore, it can be suggested that the Copper‐quercetin complex contributed significantly to the electrode's sensitivity. This research is the first to report the three oxidation potentials for mitoxantrone consistent with mitoxantrone's complex oxidation mechanism. Also, this is the first report on using copper‐quercetin as an electrode material for electrode chemical detection. Furthermore, this is the first green‐derived sensor for mitoxantrone.
Occurrence and eco‐toxicological risk assessment of primary aromatic amines in hookah wastewater
Authors: Heydari Gholamreza , Tangestani Mahbubeh , Soleimani Farshid , Ramavandi Bahman , Asl Farshad Bahrami , Rashidi Roshana , Arfaeinia Hossein 
Published: August 2024

AbstractThis study was conducted for the first time to discern the levels of primary aromatic amines (PAAs) in hookah wastewater resulting from the consumption of fruit‐flavored and traditional tobacco. The ecological risk of PAAs laden hookah wastewater and its toxic effects on crustaceans and fish have also been evaluated. The mean concentrations of PAAs in hookah wastewater resulting from consumption of Al‐Mahmoud, Al‐Ayan, Al‐Fakher, and Mazaya brands were 1075.56, 1033.25, 986.94, and 946.58 ng/L, respectively, while it was determined as 355.91 ng/L in traditional tobacco. The concentration of PAAs in the hookah wastewater of fruit‐flavored tobacco was significantly higher than the traditional one (p < 0.05). Aniline (ANL) had the maximum level in hookah wastewater from fruit‐flavored (679.83–802.50 ng/L) and traditional (316.53 ng/L) tobacco consumption. The RQ value of the mean concentration of PAAs in hookah wastewater for all samples was in the range of medium to low‐risk (RQ < 1). In addition to PAAs, other dangerous chemicals in hookah wastewater can increase its ecological and health risk, so it is necessary to manage such wastewater before discharging it into the environment.
Metal Mixture Effects of Ni, Cu, and Zn in a Multispecies, Two-Trophic–Level Algal–Daphnid Microcosm Can Be Predicted From Single-Trophic–Level Effects: The Role of Indirect Toxicity
Authors: Fettweis Andreas , Hansul Simon , Smolders Erik , De Schamphelaere Karel 
Published: August 2024

Abstract
Effect assessments of metals are mostly based on single-metal, single-species tests, thereby ignoring metal-mixture effects and indirect effects through species interactions. We tested the combined effects of metal and species interactions in two-trophic algal–daphnid microcosms. Metal-mixture effects on daphnid communities may propagate from effects on the generally more sensitive algal communities. Four different algal communities (three species each), with and without addition of the same daphnid community (three species) were exposed to single metals and one metal mixture (17:17:51 µg/L Ni:Cu:Zn). Daphnid densities were negatively affected by metals in the two-trophic test, the magnitude of which depended on the algal community composition. Algal densities were overall positively affected by the metals in the two-trophic test but negatively in the single-trophic test, illustrating an indirect positive effect in the two-trophic system due to a reduced grazing pressure. Metal effects on daphnid communities in the two-trophic test (day 21) were correlated with metal effects on the single-trophic–level algal communities during exponential growth (R2 = 0.55, p = 0.0011). This finding suggests that metal effects propagate across trophic levels due to a reduced food quantity. However, the indirect positive effects on algal densities, resulting in abundant food quantity, suggests that metal effects can also propagate to daphnids due to a reduced food quality (not measured directly). Metal-mixture interactions on daphnid densities varied during exposure, but were additive or antagonistic relative to independent action when final daphnid densities were considered (day 56). This suggests stronger indirect effects of the mixture compared with the single metals. Overall, our study highlights the dynamic aspect of community-level effects, which empirical reference models such as independent action or concentration addition cannot predict. Environ Toxicol Chem 2024;43:2350–2364. © 2024 SETAC
Bioactivity evaluations from stem bark extract fractions of Myrica esculenta Buch. ‐Ham.ex D. Don
Authors: Khanal Asmita , Raut Bechan , Khanal Dharma Prasad , Koirala Niranjan 
Published: August 2024

AbstractThe chemical constituents of Myrica esculenta (a plant distributed across Nepal, India, China, and Pakistan) are known for their potent antioxidant properties and reported pharmacological effects. The study used methanol extract to assess antioxidant activity (DPPH assay), anthelmintic effects (standard; albendazole and experimental organism; Eisenia fetida), anti‐inflammatory properties (human red blood cell membrane stabilization), and cytotoxicity (brine shrimp lethality bioassay). The study revealed 39.06% yield with methanol and 2.01% with hexane. Phenolic and flavonoid content were measured at 96.43 mg GAE/g and 14.54 mg QE/g, respectively. Methanolic extract exhibited IC50 of 60.89 μg/mL and LC5o of 160.5298 μg/mL. It also demonstrated anti‐inflammatory activity, notably achieving a 37.8% membrane stabilizing action at 500 μg/mL. Anthelmintic potential was observed at different concentrations (50 mg/mL, 75 mg/mL, and 100 mg/mL), leading to paralysis and death of worms with corresponding times reported. Brine Shrimp Lethality Bioassay revealed concentration‐dependent effects. Methanolic extract of M. esculenta displayed robust antioxidant and anthelmintic activities. The extract was identified as bioactive, holding promise as a source for plant‐derived antitumor compounds. However, further investigation is essential to validate these findings.
Prediction of clinical deterioration risk at 8 hours after arrival in emergency department in non‐traumatic patients using trends in modified early warning score level
Authors: Lin Wen‐Chen , Chang Chin‐Fu , Lin Yan‐Ren , Twu Chih‐Wen , Chen Mei‐Chu , Ku Yu‐Pin , Lin Kang‐Ping , Lin Ching‐Hsiung 
Published: August 2024

AbstractBackgroundImproving the quality of medical care in hospitals is a major priority for all departments. The early warning score (EWS) trend is an effective early risk stratification tool that reflects the changes in patient condition and allows better assessment of deterioration risk.ObjectiveThe aim of this study was to investigate whether utilizing the trend of the modified early warning score (MEWS) level within 4 h of a patient's arrival in the emergency department (ED) could identify patients at risk of clinical deterioration at 8 h after arrival in the ED.MethodsWe conducted a retrospective observational study of non‐trauma patients who had at least two vital sign measurements (Glasgow Coma Scale score, heart rate, blood pressure, respiratory rate, and body temperature) within 8 h of arriving in the ED. The primary outcome was patients who had MEWS ≥ 4 at 8 h after arrival in the ED. We performed multivariate logistic regression analysis using age, sex, MEWS level at arrival in the ED, MEWS level within 4 h after arrival in the ED, and MEWS level trend over time.ResultsAmong the 5825 patients, 680 (11.7%) were at risk of deterioration at 8 h after arrival in the ED. To predict the risk of deteriorating conditions (MEWS ≥ 4), utilizing the MEWS level trend within 4 h of arrival in the ED was more effective in identifying patients at risk of deterioration after 8 h of arrival in the ED compared to using a single MEWS value during the ED stay. The corresponding areas under the receiver operating characteristic curve were 0.756 (95% confidence interval (CI) 0.734–0.778) and 0.846 (95% CI 0.827–0.865), respectively (p < 0.01).ConclusionsThe proposed trend‐based predictive model for MEWS levels can alert healthcare personnel regarding patients at increased risk of deterioration (MEWS ≥ 4), potentially reducing mortality rates during ED stays.
The school community's role in addressing vaping: Findings from qualitative research to inform pedagogy, practice and policy
Authors: Thomas Laura , McCausland Kahlia , Leaversuch Francene , Freeman Becky , Wolf Katharina , Leaver Tama , Jancey Jonine 
Published: August 2024

AbstractIssue AddressedE‐cigarettes are a significant concern in schools due to their rising use by adolescents. This research aimed to identify current and preferred intervention strategies to respond to vaping in the Western Australian school setting.MethodsInterviews and focus groups were held with 15 school professionals (leaders, teachers and nurses), parents (n = 12) and students aged 13–17 years (n = 32). Discussions were transcribed verbatim, anonymised and thematically analysed using a deductive approach aligned to the Health Promoting Schools Framework.ResultsParticipants suggested that limited and varied attention has been directed towards policy in response to vaping in the school setting. Teaching and learning opportunities existed for students, parents and school professionals, albeit somewhat ad hoc in their approach. Additional training would benefit the whole‐school community (students, parents and staff) to raise awareness of e‐cigarette harms, increase knowledge and build skills in responding to student vaping.ConclusionsClearly articulated policies are needed to guide school strategies and actions towards vaping. There needs to be a dedicated, developmentally appropriate, cross‐subject vaping curriculum for students that incorporates mental health outcomes and social skills reinforcement; professional development for school staff; awareness of and access to school‐based health services for help and information; visual cues to de‐normalise vaping and parent and community involvement to support vape‐free school environments.So What?Comprehensive prevention activities are required to reduce the uptake of vaping among adolescents. Building students', school professionals' and parents' awareness of vaping and strategies to prevent use will contribute to de‐normalising and reducing this practice among adolescents.