bluuebunny/crossref_metadata_2025_split huggingface dataset:
Morphological, thermal and mechanical properties of wheat‐straw reinforced copper nanocomposite
Authors: Haque Md. Eyazul , Chowdhury Md. Najmul Kabir , Khan Md. Wahab 
Published: July 2024

AbstractThe work summarizes an innovative nanocomposite including synthesized copper nanoparticle (CuNP) impregnated wheat straw (WS) (the agronomic waste from an wheat plant) reinforced unsaturated polyester resin has been established. The addition of nanoparticles (NPs) increased the antifungal properties (~11%), durability (~9%), and strength (~39%) of the composites. Therefore, these nanoparticles have been synthesized from a copper chloride dihydrate precursor and they have been impregnated into wheat straw via cationization. This copper‐impregnated wheat straw (CuIWS) was formulated and employed to create a strong and long‐lasting nanocomposite with unsaturated polyester resin. Their morphological, mechanical, chemical, biodegradability (BD), and thermal properties were estimated and relationships were explicated systematically. Particularly, the tensile strength of polyester resin, crude and treated WS (cationized and copper‐impregnated) composites were 11.70, 14.20, 20.92, and 22.34 N/mm2 respectively. Therefore the reinforcement capability for crude, cationized and copper‐impregnated WS composites increased by ~22%, 75%, and 92% respectively. The residual ash was just about 16.23%, 12.04% and 6.56% for copper impregnated wheat straw composite (CuIWSC), Cationized wheat straw composite (CWSC) and untreated wheat straw composite (UTWSC) respectively point to the existence of ~4.1% Cu incorporated into the wheat straw which holds up the energy dispersive x‐ray (EDX) spectra of ~4.2% copper content. Thermogravimetric analysis (TGA) indicates that the nanocomposites are stable up to 325°C. These nanocomposites also show superlative crystallinity compared to other ones. Water uptake capacity followed typical Fickian diffusion law. The developed nanocomposites might be suitable for automobile and aircraft parts, furniture, and other indoor to outdoor applications.Highlights
TS of the composites increased by increasing the WS filling up to 15%.
The crystallinity increased after the addition of nanoparticles.
The typical water uptake properties followed the Fickian diffusion rule.
Incorporation of nanoparticles increased 11% antifungal properties.
The developed nanocomposites are used for inside and outside applications.
Molecular dynamics simulation of polymer wrapping for interfacial characteristics of aligned carbon nanotube/polyimide nanocomposites
Authors: Zhang Jiachen , Liu Ao , Xu Fujun , Chen Li , Wu Liwei , Jiang Qian 
Published: July 2024

AbstractThe interaction properties can be significantly improved by using conjugated polymers with aromatic rings for carbon nanotube (CNT)‐reinforced composites. In this study, we investigated the influence of the molecular structure of the polyimide (PI) conjugated polymer on the mechanical properties and interfacial characteristics of CNT/PI composites. To that end, nanocomposites composed of aligned multi‐walled carbon nanotubes (MWNTs) and PI with three different molecular structures were examined. Tensile tests, small‐angle x‐ray scattering (SAXS), and molecular dynamics (MD) simulations were conducted, which revealed significant variations in the tensile properties among the three aligned MWNT/PI nanocomposites. The SAXS analyses indicated that MWNT/BPDA‐PDA had the largest interfacial specific surface area, as corroborated by the MD simulation results, which further demonstrated that the rigidity of the molecular structure influenced the extent of wrapping the PI chains around MWNTs. A highly rigid molecular chain hindered the intrachain folding of the PI chain, facilitating better wrapping of the MWNTs and a larger interfacial area. The MWNTs induced conformational changes in the PI chain owing to π–π stacking. Hermans orientation factor revealed that BPDA‐PDA exhibited the highest degree of orientation with MWNTs, whereas BTDA‐MPD displayed the greatest extent of MWNT‐induced conformational changes. The calculated interaction energy confirmed that MWNT/BTDA‐MPD exhibited the strongest interface strength (−41.50 Kcal/mol/nm2), which was 36.32% and 43.03% higher than that of MWNT/BPDA‐ODA and MWNT/BPDA‐PDA, demonstrating its superior tensile properties. This study provides insights into the interfacial characteristics between conjugated polymers and CNTs, which are essential for designing interfaces and developing high‐performance nanocomposites.Highlights
Interfacial interaction between polyimide and aligned carbon nanotubes was investigated.
Modulation by polyimide structures on the mechanical property of composite was revealed.
The rigidity of the polyimide hinders the folding and facilitates the wrapping.
The interfacial interaction induces molecular orientation in polyimide can be observed by molecular dynamic simulation.
A highly stretchable and conductive polydimethylsiloxane/nickel‐coated graphite composite prepared by a facile sedimentation method by adjusting interface effects
Authors: Zhang Rong , Liu Qian , Xiang Yifan , Li Siqi , Fan Wuhou , Xu Chengcheng , Liu Qingting , Fu Xudong , Hu Shengfei 
Published: July 2024

AbstractStretchable electrodes are essential parts for flexible electronics which are widely applied in human health monitoring, wearable electronics, robotics etc. Conductive elastomer composites are good candidates for stretchable electrodes; however, it is a challenge to maintain the resistance of conductive elastomer composites during elongation due to the departure of filler networks. In this work, highly stretchable and conductive polydimethylsiloxane (PDMS)/nickel‐coated graphite (NCG) composites were fabricated based on the filler sedimentation method, in which NCG was modified by the coupling agent of the end alkyl group (dodecyltriethoxysilane, DTES) and end vinyl group (vinyltriethoxysilane, VTEO), considering the force between the filler networks and filler–matrix interface. The DTES modified NCG mainly improved the filler–matrix interface, which made the resistance of the composites clearly increase with strain, while the VTEO mainly heightened the NCG networks and made the resistance of the composites insensitive to a strain of 114% when the NCG content was 23.1 wt%. These quite interesting results are closely related to the force between the filler networks and filler–matrix interface during strain and they were proved in detail through the mechanical and electrical hysteresis performance. This work presents a facile method from the concept of stability of filler networks during strain to prepare highly stretchable and conductive composites. © 2024 Society of Chemical Industry.
Exploring the specific chemistries of the cycloaddition reactions of 5‐benzoyl‐3(2H)‐isothiazolone and stable nitrile oxides: Insights from Density Functional Theory analysis
Authors: Is‐mail Muntaka , Aniagyei Albert , Kwawu Caroline R. , Amankwah Gabriel , Menkah Elliot , Adei Evans 
Published: July 2024

AbstractIsothiazolones are important heterocyclics with pharmacological potency such as anti‐inflammatory, anticancer, antimicrobial, and robust biocidal (used in agrochemicals). This study seeks to provide mechanistic insight into the chemo‐ and regio‐selectivities of the [3 + 2] cycloaddition reaction of 5‐benzoyl‐3(2H)‐isothiazolone (A1) with two stable nitrile oxides, that is, mesitonitrile oxide (A2) and dichlorobenzonitrile oxide (A3) using M06‐2X hybrid density functional calculations coupled with the 6‐311G (d, p) basis sets. Mesitonitrile oxide A2 chemo‐selectively adds across the carbonyl of the benzyl group of A1 while dichloro benzonitrile oxide A3 preferentially adds across the ethylene center of A1. Derivatization of A1 with electron‐donating groups lowers the activation barriers by a very minute margin ranging from 0.1 to 0.5 kcal/mol whereas electron‐withdrawing groups significantly decrease the energetics of the reaction by a margin of 1.1 to 2.5 kcal/mol. Solvation with chloroform does not affect the selectivity of the reaction but tends to increase both activation and reaction energies of the various routes. Analysis of the Parr function on different reactive sites of A1 shows the addition of A2 via the atomic center with the largest Mullikan atomic spin densities. Substitution of the S‐heteroatom with C, O, or N does not affect the regioselectivity of the reaction but lowers the activation energies in the reaction of A1 with A3. The global electron density transfer (GEDT) values predict a polar reaction between A1 and A2 whereas the reaction of A1 and A3 is non‐polar.
Anxiety symptoms predict head and neck cancer survival: Exploring mediation by systemic inflammation and tumor response to treatment
Authors: Houston Hannah , Beck Isak , Albert Christy , Palmer Iona , Polzin Baylee , Kabithe Alyssa , Crawford Devaughn , Bumpous Jeffrey M. , Cash Elizabeth 
Published: July 2024

AbstractBackgroundHead and neck cancers (HNC) are associated with high rates of anxiety. Anxiety has been linked to biological pathways implicated in cancer progression, though little is known about its effects on overall survival. We hypothesized that higher pretreatment anxiety levels in patients with HNC would predict poorer 2‐year overall survival and expected this relationship to be mediated by both systemic inflammation and tumor response to treatment.MethodsPatients (N = 394) reported anxiety symptomatology via the GAD‐7 at treatment planning. Pre‐treatment hematology workup provided an index of systemic inflammation (SII; N = 292). Clinical data review yielded tumor response and overall survival. Logistic and multiple regressions and Cox proportional hazard models tested hypothesized relationships.ResultsHigher pretreatment anxiety levels were significantly associated with poorer 2‐year survival (hazard ratio [HR], 1.039; 95% confidence interval [CI], 1.014–1.066, p = 0.002). The association between anxiety and SII was not significant, though anxiety was associated with poorer tumor response (odds ratio [OR], 1.033; 95% CI, 1.001–1.066, p = 0.043). Tumor response fully mediated the relationship between anxiety symptoms and 2‐year survival (HR, 9.290, 95% CI, 6.152–14.031, p < 0.001).ConclusionsAnxiety was associated with overall survival. Tumor response, but not systemic inflammation, emerged as a potential biological pathway mediating this effect. Screening for anxiety may be beneficial to help prospectively address these concerns and ameliorate potentially detrimental impact on clinically meaningful cancer outcomes.
Plasma nitrogen fixation for plant cultivation with air‐derived dinitrogen pentoxide
Authors: Takeshi Shouki , Takashima Keisuke , Sasaki Shota , Higashitani Atsushi , Kaneko Toshiro 
Published: July 2024

AbstractThe development of a nonconventional nitrogen fertilizer, which can be fixed in agricultural fields using decentralized renewable energy sources, presents a feasible solution for sustainable on‐site nitrogen fixation and fertilization. This study focuses on plasma‐generated dinitrogen pentoxide (N2O5) as a prospective mediator for the on‐site nitrogen fertilization, allowing nitrogen fertilization directly into culture media. Basal dinitrogen pentoxide fertilization demonstrated almost 100% dinitrogen pentoxide dissolution efficiency as nitrate in a culture medium and nitrogen fertilization effect on plant growth without explicit symptoms of damage. Top‐dressing of dinitrogen pentoxide was also an efficient method for transferring nitrogen into the soil as nitrate, which improved plant growth and suppressed nitrogen deficiency symptoms, while overdose caused adverse effects.
Sensitivity of Permafrost Degradation to Geological and Climatic Conditions
Authors: Guo Lei , Ran Youhua , Li Xin , Jin Huijun , Cheng Guodong 
Published: July 2024

ABSTRACTPermafrost degradation varies spatially; however, the underlying mechanism remains partially unclear. In this study, we predicted permafrost variation under the influence of climate change to investigate the sensitivity of permafrost degradation to geological and climatic conditions. The results revealed that geological strata can strongly impact the permafrost degradation process. Mainly due to the greater thermal conductivity of sandy gravel in the Arctic, the complete thaw of permafrost will be greatly delayed by more than 160 years compared with that on the Qinghai–Tibet Plateau (QTP). Climatic conditions, such as snow depth, can also greatly affect the degradation process of permafrost: The thaw of permafrost will be delayed by more than 140 years when the snow depth decreases from 0.7 to 0.1 m. Peat soil thickness at ground surface can also affect permafrost degradation. The permafrost temperature increases as peat soil thickens when the thickness is less than 1.0 m, whereas there is a critical peat soil thickness (approximately 0.2 and 0.5 m on the QTP and in the Arctic, respectively) under which permafrost will thaw at the fastest rate. The findings highlight the influence of geology and climate over permafrost degradation.
De novo synthetic antimicrobial peptide design with a recurrent neural network
Authors: Li Chenkai , Sutherland Darcy , Richter Amelia , Coombe Lauren , Yanai Anat , Warren René L. , Kotkoff Monica , Hof Fraser , Hoang Linda M. N. , Helbing Caren C. , Birol Inanc 
Published: July 2024

AbstractAntibiotic resistance is recognized as an imminent and growing global health threat. New antimicrobial drugs are urgently needed due to the decreasing effectiveness of conventional small‐molecule antibiotics. Antimicrobial peptides (AMPs), a class of host defense peptides, are emerging as promising candidates to address this need. The potential sequence space of amino acids is combinatorially vast, making it possible to extend the current arsenal of antimicrobial agents with a practically infinite number of new peptide‐based candidates. However, mining naturally occurring AMPs, whether directly by wet lab screening methods or aided by bioinformatics prediction tools, has its theoretical limit regarding the number of samples or genomic/transcriptomic resources researchers have access to. Further, manually designing novel synthetic AMPs requires prior field knowledge, restricting its throughput. In silico sequence generation methods are gaining interest as a high‐throughput solution to the problem. Here, we introduce AMPd‐Up, a recurrent neural network based tool for de novo AMP design, and demonstrate its utility over existing methods. Validation of candidates designed by AMPd‐Up through antimicrobial susceptibility testing revealed that 40 of the 58 generated sequences possessed antimicrobial activity against Escherichia coli and/or Staphylococcus aureus. These results illustrate that AMPd‐Up can be used to design novel synthetic AMPs with potent activities.
Trimethylamine N‐oxide (TMAO) doubly locks the hydrophobic core and surfaces of protein against desiccation stress
Authors: Ru Geying , Liu Xiaoli , Ge Yuwei , Wang Liying , Jiang Ling , Pielak Gary , Liu Maili , Li Conggang 
Published: July 2024

AbstractInteractions between proteins and osmolytes are ubiquitous within cells, assisting in response to environmental stresses. However, our understanding of protein–osmolyte interactions underlying desiccation tolerance is limited. Here, we employ solid‐state NMR (ssNMR) to derive information about protein conformation and site‐specific interactions between the model protein, SH3, and the osmolyte trimethylamine N‐oxide (TMAO). The data show that SH3–TMAO interactions maintain key structured regions during desiccation and facilitate reversion to the protein's native state once desiccation stress is even slightly relieved. We identify 10 types of residues at 28 sites involved in the SH3–TMAO interactions. These sites comprise hydrophobic, positively charged, and aromatic amino acids located in SH3's hydrophobic core and surface clusters. TMAO locks both the hydrophobic core and surface clusters through its zwitterionic and trimethyl ends. This double locking is responsible for desiccation tolerance and differs from ideas based on exclusion, vitrification, and water replacement. ssNMR is a powerful tool for deepening our understanding of extremely weak protein−osmolyte interactions and providing insight into the evolutionary mechanism of environmental tolerance.
Identification of a magnesium‐binding site at the primary allosteric calcium sensor of the sodium–calcium exchanger: Implications for physiological regulation
Authors: Manori Bar , Da'adoosh Benny , Haitin Yoni , Giladi Moshe 
Published: July 2024

AbstractSodium–calcium exchanger (NCX) proteins are ubiquitously expressed and play a pivotal role in cellular calcium homeostasis by mediating uphill calcium efflux across the cell membrane. Intracellular calcium allosterically regulates the exchange activity by binding to two cytoplasmic calcium‐binding domains, CBD1 and CBD2. However, the calcium‐binding affinities of these domains are seemingly inadequate to sense physiological calcium oscillations. Previously, magnesium binding to either domain was shown to tune their affinity for calcium, bringing it into the physiological range. However, while the magnesium‐binding site of CBD2 was identified, the identity of the CBD1 magnesium site remains elusive. Here, using molecular dynamics in combination with differential scanning fluorimetry and mutational analysis, we pinpoint the magnesium‐binding site in CBD1. Specifically, among four calcium‐binding sites (Ca1–Ca4) in this domain, only Ca1 can accommodate magnesium with an affinity similar to its free intracellular concentration. Moreover, our results provide mechanistic insights into the modulation of the regulatory calcium affinity by magnesium, which allows an adequate NCX activity level throughout varying physiological needs.
Impact of proton pump inhibitors on the efficacy of androgen receptor signaling inhibitors in metastatic castration‐resistant prostate cancer patients
Authors: Tanegashima Tokiyoshi , Shiota Masaki , Tsukahara Shigehiro , Mutaguch Jun , Goto Shunsuke , Kobayashi Satoshi , Matsumoto Takashi , Eto Masatoshi 
Published: July 2024

AbstractBackgroundProton pump inhibitors (PPIs) are widely used due to their affordability and minimal severe side effects. However, their influence on the efficacy of cancer treatments, particularly androgen receptor signaling inhibitors (ARSIs), remains unclear. This study investigates the impact of PPI usage on the treatment outcomes in patients with metastatic castration‐resistant prostate cancer (mCRPC).MethodsA total of 117 mCRPC patients were retrospectively analyzed and divided into two groups based on the concomitant use of PPI at the initiation of ARSI treatment: PPI+ (n = 38) and PPI− (n = 79). Patient characteristics, including age at ARSI treatment administered, prostate‐specific antigen (PSA) value at ARSI treatment administered, International Society of Urological Pathology grade group at prostate biopsy, metastatic site at ARSI treatment administered, prior docetaxel (DTX) treatment, and type of ARSI (abiraterone acetate or enzalutamide) were recorded. Progression‐free survival (PFS), overall survival (OS), and PSA response rates were compared between the two groups. Patients were further stratified by clinical background to compare PFS and OS between the two groups.ResultsThe PPI− group exhibited significantly extended PFS and a trend toward improved OS. For PSA response (reduction of 50% or more from baseline), the rates were 62.3% and 45.9% in the PPI− group and the PPI+ group, respectively. For deep PSA response (reductions of 90% or more from baseline), the rates were 36.4% and 24.3% in the PPI− group and the PPI+ group, respectively. The effects were consistent across subgroups divided by prior DTX treatment and type of ARSI administered.ConclusionsThe administration of PPIs appears to diminish the therapeutic efficacy of ARSIs in mCRPC patients. Further prospective studies are needed to confirm these findings and explore the biological mechanisms involved.
Impacts of the cyromazine emergence inhibition procedure of Bactrocera dorsalis on Fopius arisanus: implications for the biological control of diptera pest
Authors: Lin Jia , Yue Guoqing , Chen Jun , Xiao Kang , Ji Qing'e 
Published: July 2024

AbstractBackgroundFopius arisanus (Sonan) is an important egg–pupal endoparasitic wasp of Bactrocera dorsalis (Hendel). As traditional method of sorting nonparasitic B. dorsalis from parasitic wasps is labor‐intensive, requires specific equipment and poses the risk of spreading fertile hosts, the development of a more convenient, economical and safe sorting procedure is important.ResultsThe optimal cyromazine emergence inhibition procedure (CEIP) involved facilitating the pupation of B. dorsalis mature larvae (Bdml) in 3 mg kg−1 cyromazine sand substrate (CSS) for 48 h. When the Bdml that had been exposed to F. arisanus during the egg stage were treated with 3–7 mg kg−1 CSS for 48 h, no negative effects on the emergence parameters of parasitoids were observed. Treatment with 3–4 mg kg−1 CSS had insignificant effects on the biological and behavioral parameters of F. arisanus. However, treatment with 5–6 mg kg−1 CSS adversely affected the fecundity and antennating activity of the wasps; specifically, 6 mg kg−1 CSS negatively affected the lifespan and flight ability of wasps. Fortunately, no transgenerational effects on these parameters were observed in the progeny. Regarding the nutrient reserves of both sexes of F. arisanus, significant dose‐dependent effects were observed. Moreover, 5–6 mg kg−1 CSS significantly reduced the protein and carbohydrate content in F. arisanus; in particular, 6 mg kg−1 CSS notably reduced the lipid content.ConclusionCEIP provides a more flexible, economical and safe mass‐release program for F. arisanus. In addition, it has profound implications for the biological control of other dipteran pests. © 2024 Society of Chemical Industry.
Monitoring of the nAChRsα6 G275A spinetoram resistance allele in Drosophila melanogaster populations from New York vineyards
Authors: Scott Jeffrey G , Dressel Anastacia E , Mertz Robert W , Hesler Stephen , Loeb Greg 
Published: July 2024

AbstractBACKGROUNDSpinosyns are a group of naturally occurring and semi‐synthetic insecticides with widespread utility in agriculture, including organic production systems. One example is spinetoram (Delegate), which is the only registered insecticide in New York State (for control of Drosophila melanogaster in vineyards) to which vinegar flies have not yet evolved high levels of resistance. However, low levels of resistance have been found in vineyard populations of D. melanogaster, and a highly resistant strain was obtained after only five selections (in the laboratory). We identified the nAChR α6 mutation (G275A) responsible for the resistance and developed a rapid, high‐throughput assay for resistance.RESULTSSurveys of collections made in 2023 show low levels of the resistance allele in four populations. A correlation was observed between vineyard use of spinetoram and frequency of the resistance allele, but not between county‐wide use of spinosyns and frequency of the resistance allele.CONCLUSIONSOne of the sites we monitored was previously surveyed in 2019 and the frequency of the resistance allele detected in 2023 had increased. Implications of these findings to resistance management of D. melanogaster are discussed. © 2024 Society of Chemical Industry.