bluuebunny/crossref_metadata_2025_split huggingface dataset:
Biocatalytic and Regioselective Exchange of 2‐O‐Benzoyl for 2‐O‐(m‐Substituted)Benzoyl Groups to Make Precursors of Next‐Generation Paclitaxel Drugs
Authors: Al‐Hilfi Aimen , Li Zhen , Merz Kenneth M. , Nawarathne Irosha N. , Walker Kevin D. 
Published: March 2024

AbstractA taxane 2‐O‐benzoyltransferase (mTBT, derived from Accession: AF297618) biocatalyzed the dearoylation and rearoylation of next‐generation taxane precursors of drugs effective against multidrug‐resistant cancer cells. Various taxanes bearing an acyl, hydroxyl, or oxo group at C13 were screened to assess their turnover by mTBT catalysis. The 13‐oxotaxanes were the most productive, where 2‐O‐debenzoylation of 13‐oxobaccatin III was turned over faster compared to 13‐oxo‐10‐O‐(n‐propanoyl)‐10‐O‐deacetylbaccatin III and 13‐oxo‐10‐O‐(cyclopropane carbonyl)‐10‐O‐deacetylbaccatin III, yielding ~20 mg of each. mTBT catalysis was likely affected by an intramolecular hydrogen bond with the C13−hydroxyl. Oxidation to the 13‐oxo recovered catalysis. The experimental data for the debenzoylation reaction was supported by Gaussian‐accelerated molecular dynamics simulations that evaluated the conformational changes caused by different functional groups at C13 of the substrate. These findings also helped postulate where the 2‐O‐benzoylation reaction occurs on the paclitaxel pathway in nature. mTBT rearoylated the debenzoylated 13‐oxobaccatin III acceptors fastest with a non‐natural 3‐fluorobenzoyl CoA among the other aroyl CoA thioesters evaluated, yielding ~10 mg of each with excellent regioselectivity at laboratory scale. Reducing the 13‐oxo group to a hydroxyl yielded key modified baccatin III precursors (~10 mg at laboratory scale) of new‐generation taxoids.
Visible‐Light‐Promoted Cascade Coupling of 2‐Isocyanonaphthalenes with Elemental Sulfur and Amines to Construct Naphtho[2,1‐d]thiazol‐2‐Amines
Authors: Ding Hongyu , Shi Siyu , Hou Yanan , Cui Wenxiu , Sun Rong , Lv Yufen , Yue Huilan , Wei Wei , Yi Dong 
Published: March 2024

AbstractA visible‐light‐induced strategy has been explored for the synthesis of naphtho[2,1‐d]thiazol‐2‐amines through ortho‐C−H sulfuration of 2‐isocyanonaphthalenes with elemental sulfur and amines under external photocatalyst‐free conditions. This three‐component reaction, which utilizes elemental sulfur as the odorless sulfur source, molecular oxygen as the clean oxidant, and visible light as the clean energy source, provides a mild and efficient approach to construct a series of naphtho[2,1‐d]thiazol‐2‐amines. Preliminary mechanistic studies indicated that visible‐light‐promoted photoexcitation of reaction intermediates consisting of thioureas and DBU might be involved in this transformation.
The association of metabolic syndrome score trajectory patterns with risk of all cancer types
Authors: Deng Li , Liu Tong , Liu Chen‐An , Zhang Qi , Song Meng‐Meng , Lin Shi‐Qi , Wang Yi‐Ming , Zhang Qing‐Song , Shi Han‐Ping 
Published: March 2024

AbstractBackgroundMetabolic syndrome (MetS) elevates cancer risk. However, a single MetS assessment does not fully reveal the long‐term association with cancer. Inflammation, alongside MetS, could synergistically expedite both the onset and advancement of cancer. This study aims to investigate MetS score trajectories and cancer risk in a large, prospective cohort study.MethodsThe authors prospectively examined the relationship between MetS score trajectory patterns and new‐onset cancer in 44,115 participants. Latent mixture modeling was used to identify the MetS score trajectories. Cox proportional hazards regression models were used to evaluate the association between MetS score trajectory patterns and the risk of overall and site‐specific cancers.ResultsFour MetS score trajectory patterns were identified: low‐stable (n = 4657), moderate‐low (n = 18,018), moderate‐high (n = 18,288), and elevated‐increasing (n = 3152). Compared to participants with a low‐stable trajectory pattern, the elevated‐increasing trajectory pattern was associated with an elevated risk of overall (hazard ratio [HR], 1.27; 95% confidence interval [CI], 1.04–1.55), breast (HR, 2.11; 95% CI, 1.04–4.34), endometrial (HR, 3.33; 95% CI, 1.16–6.77), kidney (HR, 4.52; 95% CI, 1.17–10.48), colorectal (HR, 2.54; 95% CI, 1.27–5.09), and liver (HR, 1.61; 95% CI, 1.09–4.57) cancers. Among participants with chronic inflammation (C‐reactive protein levels ≥3 mg/L), the elevated‐increasing trajectory pattern was significantly associated with subsequent breast, endometrial, colorectal, and liver cancers.ConclusionsTrajectories of MetS scores are associated with the occurrence of cancers, especially breast, endometrial, kidney, colorectal, and liver cancers, emphasizing the importance of long‐term monitoring and evaluation of MetS.Plain Language Summary

The association between long‐term elevated metabolic syndrome (MetS) scores and a heightened risk of various cancers is a pivotal finding of our study.
Our research further indicates that individuals with MetS, particularly when coupled with chronic inflammation, are at an increased risk of cancer.
We propose that sustained monitoring and management of MetS could be beneficial in reducing cancer risk.
Multinuclear Residual Quadrupolar Couplings for Structure and Assignment
Authors: John Michael , Rüttger Franziska 
Published: March 2024

AbstractMost stable isotopes have a nuclear spin >1/2, but the quadrupole interaction poses challenge on their detection by nuclear magnetic resonance (NMR). On the other hand, the quadrupole interaction is a rich source of structural information that may be exploited for solution NMR in the form of residual quadrupolar couplings (RQCs) of weakly oriented samples. While 2H RQCs are now well established for structure verification and enantiomeric discrimination of organic molecules, we will in this article highlight some recent work on RQCs of other nuclei (especially 7Li and 11B).
Simultaneous Improvements of Physicochemical Properties and Anti‐Microbial Activity of Berberine via Forming Salt with Gallic Acid
Authors: Chen Yi , Yang Xirui , Ren Guolian , Zhang Shuqiu , Zhang Guoshun 
Published: March 2024

AbstractImplementing combination medication through crystal engineering technology receives increasing attention from researchers due to improvements in the clinical treatment effects as well as the physicochemical properties of the drug. Berberine (BER) is commonly used to treat gastroenteritis and bacterial diarrhea, with the problems of poor solubility and low oral bioavailability. Recently, it is found that gallic acid (GA) also has anti‐inflammatory and anti‐bacterial activities. Therefore, if the above‐mentioned two ingredients can be combined, it is possible to enhance the therapeutic effects and physicochemical properties of BER. Inspired by this, 8‐hydroxy‐7,8‐dihydroberberine (8H‐HBER) in this study is employed to react with gallic acid to yield BER gallate dihydrate (2BER‐2GA‐2 W). Furthermore, dissolution experiments demonstrate that the maximum apparent solubility (MAS) of 2BER‐2GA‐2 W in dilute hydrochloric acid solution medium (pH 1.2) has increased by 7 times compared to the commercial form of BER, because of avoiding the common‐ion effect. Moreover, 2BER‐2GA‐2 W has also obviously enhanced stability relative to the commercial form of BER. In addition, 2BER‐2GA‐2 W has a better inhibitory effect on Staphylococcus aureus (S. aureus) relative to the commercial form of BER. Hence, 2BER‐2GA‐2 W will be a promising solid‐state form of BER for its further development.
Genomewide marker estimates of the level of dominance in maize heterosis
Authors: Sweet Patrick K. , Lorenzana Robenzon E. , Bernardo Rex 
Published: March 2024

AbstractHeterosis is the superiority of an F1 hybrid over its parents, and overdominance and dominance are the two main hypotheses for the genetic basis of heterosis. Our objectives were to determine if genomewide marker effects accurately reflect the level of dominance at quantitative trait loci (QTL) and assess the distribution of per‐marker estimates of the level of dominance in maize (Zea mays L.). We simulated different levels of dominance at QTL that were in coupling, repulsion, and random linkage phases. Genomewide marker effects from ridge regression‐best linear unbiased prediction led to accurate estimates of the level of dominance when all linkages were in coupling phase, but repulsion and random linkage phases led to an upward bias. We then estimated levels of dominance from genomewide marker effects in a reciprocal testcross experiment with 1642 hybrids genotyped with 4805 single nucleotide polymorphism markers, and in a legacy Design III experiment with 351 backcross progenies (subjected to three generations of random mating to dissipate linkages) genotyped with 160 simple sequence repeats. In both experiments, the level of dominance was higher for yield than for moisture. For each trait, some loci showed little or no dominance, others showed partial to complete dominance, and others showed overdominance. A high level of dominance was typically due to a small difference between homozygote values. Overall, the results were consistent with previous QTL mapping results indicating that heterosis in maize is due to varying levels of dominance rather than a prevalent level of dominance.
Experimental study on the physical and mechanical properties of carbonatite rocks under high confining pressure after thermal treatment
Authors: Yang Wendong , Wang Bingqi , Yao Jun , Ranjith Pathegama G. , Zhang Xiang 
Published: March 2024

AbstractOil and gas exploration studies have been increasingly moving deeper into the earth. The rocks in deep and ultra‐deep reservoirs are exposed to a complex environment of high temperatures and large geo‐stresses. The Tarim oilfield in the Xinjiang Uygur Autonomous Region (Xinjiang for short), China, has achieved a breakthrough in the exploration of deep hydrocarbon reservoirs at a depth of over 9000 m. The mechanical properties of deep rocks are significantly different from those of shallow rocks. In this study, triaxial compression tests were conducted on heat‐treated carbonatite rocks to explore the evolution of the mechanical properties of carbonatite rocks under high confining pressure after thermal treatment. The rocks for the tests were collected from reservoirs in the Tarim oilfield, Xinjiang, China. The experiments were performed at confining pressures ranging from atmospheric to 120 MPa and temperatures ranging from 25 to 500°C. The results show that the critical confining pressure of the brittle–ductile transition increases with increasing temperature. Young's modulus is negatively correlated with the temperature and positively correlated with the confining pressure. As the confining pressure increases, the failure mode of the specimens gradually transforms from shear fracture failure into “V”‐type failure and finally into bulging failure (multiple shear fractures). With increasing temperature, the failure angle tends to decrease. In addition, an improved version of the Mohr‒Coulomb strength criterion with a temperature‐dependent power function was proposed to describe the failure strength of carbonatite rocks after exposure to high temperature and high confining pressure. The surface of the strength envelope of this criterion is temperature dependent, which could reflect the strength evolution of rock under high confining pressures after thermal treatment. Compared with other strength criteria, this criterion is more capable of replicating physical processes.
Surveying and mapping cereals and legumes wild relatives in Mount Hermon (Bekaa, Lebanon)
Authors: Sayde Eliane , Chalak Lamis , Baydoun Safaa , Shehadeh Ali , El Zein Hicham , Al Beyrouthy Jostelle , Yazbek Mariana 
Published: March 2024

AbstractCrop Wild Relatives (CWR) should be highly prioritized, monitored, and conserved as they have an immense effect on sustainability and livelihood. In this study we aim to survey and map cereal and legume wild relatives of Fabaceae and Poaceae families. Mount Hermon, Bekaa side, Lebanon. A set of 46 CWR species were targeted based on desk selection analysis and prioritization by the International Center for Agricultural Research in Dry Areas genebank for their potential importance in breeding programs. A botanical survey of 17 sites of the various habitats of Mount Hermon was performed during April–June 2021 using a systematic transect/quadrate sampling method. Recorded genera and species were accurately georeferenced and then mapped with the DIVA‐GIS program. In total, 854 occurrences were observed belonging to 34 species of Fabaceae and 12 species of Poaceae. High H′ Shannon diversity values were recorded in three sites (Al Fakiaa, Sham El Hafour and Ain Ata‐ al Berke) of the Mount with values ranking between 2.45 and 2.83. This was confirmed by the richness distribution maps of genera and species. Richness distribution maps provide relevant clues on candidate sites for high concentrations of each of the species under study. At least the three sites, hosting 87% of the surveyed CWR's species, can be considered for further in situ conservation actions.
Fish responses to underwater sounds depend on auditory adaptations: An experimental test of the effect of motorboat sounds on the fish community of a large fluvial lake
Authors: Barbeau Jérôme , Mazzei Renata , Rodríguez Marco A. , Proulx Raphaël 
Published: March 2024

AbstractFreshwater fishes exhibit a wide range of auditory adaptations and capabilities, which are assumed to help them navigate their environment, avoid predators, and find potential mates. Yet, we know very little about how freshwater environments sound to fish, or how fish with different auditory adaptations respond to different soundscapes. We first compiled data on fish hearing acuity and adaptations and provided a portrait of how anthropogenic sounds compare to natural sounds in different freshwater soundscapes. We then conducted a sound‐enrichment field experiment at Lake Saint Pierre, a large fluvial lake in Canada, to evaluate the effect of motorboat sound exposure on the fish community by looking at the extent to which changes in species abundances were linked to auditory adaptations. Data compilation showed that the hearing acuity of most species overlaps with a wide range of ambient and anthropogenic underwater sounds while the field experiment showed that species with more specialized auditory structures were captured less often in sound‐enriched traps, indicating avoidance behavior. Our findings highlight the importance of considering species' sensorial adaptations when evaluating the community‐scale effects of anthropogenic sounds on the fish community, especially at low levels of anthropogenic activity.
Integration of natural selection across the life cycle stabilizes a marine mussel hybrid zone
Authors: Willis Allison B. , Ermolaeva Evgeniya , Zyck Amaelia , Rognstad Rhiannon , Davis Shannon , Hilbish Thomas J. 
Published: March 2024

AbstractHybridization among related species is now recognized as common but it remains unclear how hybrid zones persist for prolonged periods. Here, we test the hypothesis that selection in different components of the life cycle may stabilize a hybrid zone. A hybrid zone occurs in southwest England between the marine mussels Mytilus edulis and M. galloprovincialis. Previous studies have found strong directional selection against alleles from M. edulis occurs among hybrids in the adult stage. Traditional hybrid zone models argue that alleles that are selected within the hybrid zone are replaced by migration from neighboring parental population into the hybrid zone. In this system, however, migration occurs out of this hybrid zone into neighboring parental populations. This hybrid zone should therefore be unstable and dissipate, yet this zone has persisted for more than 30 years. We tested and rejected the hypothesis that differences in fecundity may select for M. edulis alleles within this hybrid zone and thus counter the selection observed against these alleles among adults. We also tested the hypothesis that selection during the larval stage may counter selection against M. edulis alleles in the adult stage. We found that selection favors M. edulis alleles during the veliger stage of larval development. The direction and strength of selection during the larval stage are sufficient to counter strong selection during the adult portion of the life cycle. This hybrid zone is stabilized by opposing forms of directional selection operating in different portions of the life cycle.
Dangerous neighbours: Birds and bird‐eating bats sharing tree cavities
Authors: Russo Danilo , Mäenurm Anne , Martinoli Adriano , Cistrone Luca 
Published: March 2024

AbstractMounting evidence indicates the non‐consumptive effects of predators significantly impact prey physiology, ecology and behaviour. Passerine birds experience adverse effects on nesting and reproductive success when in proximity to predators. Fear of predators is context‐dependent and influenced by hunting habitats and foraging strategies. While some bat species prey on birds, the greater noctule (Nyctalus lasiopterus) stands out by specialising in avian prey, especially during peak bird migration. N. lasiopterus is thought to seize avian prey in flight, but direct evidence is lacking. If birds were taken from nests, they would likely avoid nesting near these bats. However, no observations support this view. This study documents the successful reproduction of Eurasian blue tits (Cyanistes caeruleus) nesting alongside a colony of approximately 25 greater noctules. This bird species is a prey species for greater noctules in Italy. Over about 1 month (April–May 2023), we observed parent birds provisioning food to chicks, with at least two chicks alive and fed outside the tree cavity by the end of the period. While acknowledging the limitations of a single observation, we propose that this previously unknown behaviour indirectly supports the idea that greater noctules only capture avian prey in flight, not within confined spaces. This observation challenges the perception that these bats pose a threat when sharing roosting spaces in trees, as evidenced in our observed case. We hope this novel observation inspires future research on variations in bird nesting behaviour and reproductive success in the presence of bird‐eating bats, as well as an assessment of the long‐term impact on population dynamics and reproductive success of nesting birds sharing such roosting spaces.
Delineating wildfire burns and regrowth using satellite imagery to assess moose (Alces alces) spatial responses to burns
Authors: Mumma Matthew A. , Bevington Alexandre R. , Marshall Shelley , Gillingham Michael P. 
Published: March 2024

AbstractClimate change is predicted to increase the frequency and size of wildfires. Wildfire burns can influence wildlife space use, but prior to understanding the relationship between wildlife and burns, the extent of wildfires and the regrowth of burned areas must be determined. We used remotely sensed, multispectral satellite imagery to calculate differenced normalized burn ratios (NBRs) to define areas burned by wildfire and assess temporal trends in burn frequency and extent in central British Columbia. We then used NBRs as an index of vegetation regrowth to model regrowth trajectories within burns. Next, we examined spatial responses to burns by a moose (Alces alces) population that recently declined in abundance. We utilized locations used by and available to collared moose to determine spatial responses as a function of years since wildfire and vegetation regrowth. We also assessed functional responses to burns by moose, dependent upon the proportion of burned areas available to each individual. We hypothesized that (h1) wildfire burns within our study area increased from 1985 to 2017, (h2) that moose increase their use of burns in comparison with availability as burns age as a result of vegetation regrowth, and (h3) that moose demonstrate functional responses to burns (i.e., selection of burns by individual moose declines as the amount of burned areas increases). We observed that the frequency and extent of burns are increasing within our study area. In contrast to h2, moose in summer and fall decreased the selection of burns as burns aged. We, however, observed that moose responded most positively to locations with intermediate vegetation regrowth (i.e., NBR values), which according to burn regrowth trajectories were most likely to be achieved 13 or more years post‐wildfire; given that most burns within our study area were ≤13 years of age, we predict that the use of burns will likely increase as vegetation regrows. Moose only selected for burns in fall, and we did not find support for the presence of a functional response. Our research demonstrated the utility of remotely sensed imagery and NBRs to define burn locations and to reveal current and probable future spatial responses to burns by a wildlife population of concern.
Water‐Soluble μ‐oxo triruthenium Compound of Biological Interest: H‐Bonds Network and Interaction with HSA
Authors: Pinheiro Bruno F. A. , Fernandes Nathan C. , Chaves Otávio A. , Ellena Javier A. , De Queiroz Mariana S. , Tedesco Antônio C. , De Araujo‐Neto João H. , Nikolaou Sofia 
Published: March 2024

AbstractThe water‐soluble compound [Ru3O(CH3COO)6(4‐ampy)3]Cl (1, 4‐ampy=4‐aminopyridine) was evaluated in terms of its biologically relevant properties. Compound 1 participates in a hydrogen bonding network which includes the NH2 substituents of the ancillary ligands, methanol molecules, the Cl− counter‐ion, and a non‐conventional hydrogen bond with the neighboring 4‐ampy molecules′ π‐cloud, as determined by X‐ray measurements. One protonation equilibrium was observed at pH values below 2.3. Additionally, the compound exhibited a partition coefficient value of −0.86 (±0.07), indicating that it is highly hydrophilic. At 37 0C and pH=7.4 (phosphate buffer), compound 1 shows moderate (Ksv=2.4 104 M−1) and spontaneous (ΔG=−26.4 kJ mol−1) binding to human serum albumin (HSA) through ground‐state association, which involves formation of hydrogen bonds (ΔH=−35.7 kJ mol−1 and, ΔS=−29.8 J mol−1 K−1). Molecular docking calculations support the formation of hydrogen bonds between 1 and HSA, and suggest subdomain IIA (site I), which contains the Trp‐214 residue, as the primary interactive pocket, in agreement with the experimental static fluorescence quenching mechanism. Furthermore, a preliminary assay reveals that 1 has low cytotoxicity towards human glioblastoma U87‐MG cells.
Synthesis, Structure and Antiferromagnetic Large‐Distance Long‐Range Coupling of the Ruthenate(V) Sr3(Ag2/3Sr1/6)RuO6
Authors: Thakur Gohil S. , Ruck Michael 
Published: March 2024

AbstractBlack, air‐stable crystals of the new ruthenate(V) Sr3(Ag2/3Sr1/6)RuO6 were grown in a silver ampoule using KO2 as oxidative flux. X‐ray diffraction on single‐crystals revealed a rhombohedral structure with the space group R
c. Sr3(Ag2/3Sr1/6)RuO6 crystallizes isostructural to Sr4PtO6 in the K4CdCl6 structure type. By sharing trigonal faces, alternating [RuO6] octahedra and [(Ag2/3Sr1/6□1/6)O6 trigonal prisms form segmented chains running parallel to the crystallographic c‐axis. Eightfold coordinated strontium cations are located between the rods. Regardless of the wide spatial separation of the magnetic cations (588 and 594 pm), Sr3(Ag2/3Sr1/6)RuO6 shows long‐range antiferromagnetic order below the relatively high Néel temperature of 79 K in magnetic fields up to at least 9 T, as measurements of the magnetic susceptibility and heat capacity show. Despite the pseudo one‐dimensional character of the structure, the characteristic of the susceptibility indicates a three‐dimensional coupling of magnetic ions.