bluuebunny/crossref_metadata_2025_split huggingface dataset:
Achieving Molecular Recognition of Structural Analogues in Surface‐Enhanced Raman Spectroscopy: Inducing Charge and Geometry Complementarity to Mimic Molecular Docking
Authors: Leong Shi Xuan , Kao Ya‐Chuan , Han Xuemei , Poh Zhong Wei , Chen Jaslyn Ru Ting , Tan Emily Xi , Leong Yong Xiang , Lee Yih Hong , Teo Wei Xuan , Yip George W. , Lam Yulin , Ling Xing Yi 
Published: September 2023

AbstractMolecular recognition of complex isomeric biomolecules remains challenging in surface‐enhanced Raman scattering (SERS) spectroscopy due to their small Raman cross‐sections and/or poor surface affinities. To date, the use of molecular probes has achieved excellent molecular sensitivities but still suffers from poor spectral specificity. Here, we induce “charge and geometry complementarity” between probe and analyte as a key strategy to achieve high spectral specificity for effective SERS molecular recognition of structural analogues. We employ 4‐mercaptopyridine (MPY) as the probe, and chondroitin sulfate (CS) disaccharides with isomeric sulfation patterns as our proof‐of‐concept study. Our experimental and in silico studies reveal that “charge and geometry complementarity” between MPY's binding pocket and the CS sulfation patterns drives the formation of site‐specific, multidentate interactions at the respective CS isomerism sites, which “locks” each CS in its analogue‐specific complex geometry, akin to molecular docking events. Leveraging the resultant spectral fingerprints, we achieve > 97 % classification accuracy for 4 CSs and 5 potential structural interferences, as well as attain multiplex CS quantification with < 3 % prediction error. These insights could enable practical SERS differentiation of biologically important isomers to meet the burgeoning demand for fast‐responding applications across various fields such as biodiagnostics, food and environmental surveillance.
Degradable and Recyclable Polyesters from Multiple Chain Length Bio‐ and Waste‐Sourceable Monomers
Authors: Nelson Taylor F. , Rothauer Dario , Sander Michael , Mecking Stefan 
Published: September 2023

AbstractMonomers sourced from waste or biomass are often mixtures of different chain lengths; e.g. catalytic oxidation of polyethylene waste yields mixtures of dicarboxylic acids (DCAs). Yet, polyesters synthesized from such monomer mixtures have rarely been studied. We report polyesters based on multiple linear aliphatic DCAs, present in chain length distributions that vary in their centers and ranges. We demonstrate that these materials can adopt high‐density polyethylene‐like solid state structures, and are ductile (e.g. Et 610 MPa), allowing for injection molding, or film and fiber extrusion. Melting and crystallization points of the polyesters show no odd‐even effects as dipoles cannot favorably align in the crystal, similar to traditional odd carbon numbered, long‐chain DCA polyesters. Biodegradation studies of 13C‐labelled polyesters in soil reveal rapid mineralization, and depolymerization by methanolysis indicates suitability for closed‐loop recycling.
On‐Demand Activation of Transesterification by Chemical Amplification in Dynamic Thiol‐Ene Photopolymers
Authors: Alabiso Walter , Sölle Bernhard , Reisinger David , Guedes de la Cruz Gema , Schmallegger Max , Griesser Thomas , Rossegger Elisabeth , Schlögl Sandra 
Published: September 2023

AbstractChemical amplification is a well‐established concept in photoresist technology, wherein one photochemical event leads to a cascade of follow‐up reactions that facilitate a controlled change in the solubility of a polymer. Herein, we transfer this concept to dynamic polymer networks to liberate both catalyst and functional groups required for bond exchange reactions under UV irradiation. For this, we exploit a photochemically generated acid to catalyse a deprotection reaction of an acid‐labile tert‐butoxycarbonyl group, which is employed to mask the hydroxy groups of a vinyl monomer. At the same time, the released acid serves as a catalyst for thermo‐activated transesterifications between the deprotected hydroxy and ester moieties. Introduced in an orthogonally cured (450 nm) thiol‐click photopolymer, this approach allows for a spatio‐temporally controlled activation of bond exchange reactions, which is crucial in light of the creep resistance versus reflow ability trade‐off of dynamic polymer networks.
A Solution‐Processable Porphyrin‐Based Hydrogen‐Bonded Organic Framework for Photoelectrochemical Sensing of Carbon Dioxide
Authors: Wang Chen , Song Xiyu , Wang Yao , Xu Rui , Gao Xiangyu , Shang Cheng , Lei Peng , Zeng Qingdao , Zhou Yaming , Chen Banglin , Li Peng 
Published: September 2023

AbstractDetecting CO2 in complex gas mixtures is challenging due to the presence of competitive gases in the ambient atmosphere. Photoelectrochemical (PEC) techniques offer a solution, but material selection and specificity remain limiting. Here, we constructed a hydrogen‐bonded organic framework material based on a porphyrin tecton decorated with diaminotriazine (DAT) moieties. The DAT moieties on the porphyrin molecules not only facilitate the formation of complementary hydrogen bonds between the tectons but also function as recognition sites in the resulting porous HOF materials for the selective adsorption of CO2. In addition, the in‐plane growth of FDU‐HOF‐2 into anisotropic molecular sheets with large areas of up to 23000 μm2 and controllable thickness between 0.298 and 2.407 μm were realized in yields of over 89 % by a simple solution‐processing method. The FDU‐HOF‐2 can be directly grown and deposited onto different substrates including silica, carbon, and metal oxides by self‐assembly in situ in formic acid. As a proof of concept, a screen‐printing electrode deposited with FDU‐HOF‐2 was fabricate as a label‐free photoelectrochemical (PEC) sensor for CO2 detection. Such a signal‐off PEC sensor exhibits low detection limit for CO2 (2.3 ppm), reusability (at least 30 cycles), and long‐term working stability (at least 30 days).
Photocatalytic Terminal C−C Coupling Reaction Inside Water Soluble Nanocages
Authors: Roy Debojyoti , Paul Sunandita , Dasgupta Jyotishman 
Published: September 2023

AbstractDeveloping methods that activate C−H bonds directly with high selectivity for C−C bond formation in complex organic synthesis has been a major chemistry challenge. Recently it has been shown that photoactivation of weakly polarized C−H bonds can be carried out inside a cationic water‐soluble nanocage with visible light‐mediated host‐guest charge transfer (CT) chemistry. Using this novel photoredox activation paradigm, here we demonstrate C−C bond formation to photo‐generate 1,3‐diynes at room temperature in water from terminal aromatic alkynes for the first time. The formation of cavity‐confined alkyne radical cation and the proton‐removed neutral radical species highlight the unique C−C coupling step driven by supramolecular preorganization.
Polyimide blend metal–organic framework‐based mixed matrix membrane for gas separation: A review
Authors: Lai Shuet Fen , Tan Peng Chee 
Published: September 2023

AbstractPolyimide (PI), a glassy polymer, suffers from permeability–selectivity trade‐off and plasticization, which restrict its gas separation performance. Instead of exploring new materials, polymer blend and mixed matrix membrane (MMM) emerge as promising approaches in improving membrane gas separation efficiency attributed to their simplicity and cost efficiency. However, polymer immiscibility and polymer‐filler incompatibility are the main challenges encountered in these two approaches, respectively. Thus far, only limited reviews target the comparison between PI/glassy and PI/rubbery polymer blends. Besides, the review on improving the compatibility between polymer and filler in PI‐metal–organic framework (MOF) MMM is also lacking. Hence, this review aims to assess the gas separation characteristics of PI blended with glassy and rubbery polymers, focusing on the blend miscibility. It was discovered that the casting solvent's solubility parameter and solvent volatility play a part in governing the blend miscibility. Meanwhile, the efficiency of surface functionalization and ionic liquid addition in improving the polymer–filler compatibility in MMM is also reviewed. The wet method for filler incorporation demonstrates a more homogeneous filler dispersion within the membrane. Hence, its employment in MOF‐based MMM fabrication can be explored further.
Enhanced Electrochemical Performance of NTP/C with Rutile TiO2 Coating, as Anode Material for Sodium‐Ion Batteries
Authors: Stüwe Teja , Werner Daniel , Stock David , Thurner Christoph W. , Thöny Alexander , Grießer Christoph , Loerting Thomas , Portenkirchner Engelbert 
Published: September 2023

AbstractNaTi2(PO4)3 (NTP) is known as a promising insertion‐type anode material for aqueous and non‐aqueous sodium‐ion batteries (SIBs), due to its NASICON‐type open 3D framework which makes a zero‐strain insertion mechanism possible. NTP is considered to be an environmentally friendly, low‐cost and high safety material. However, the electrochemical performance of NTP is limited due to its poor electrical conductivity. In this work a solvothermal synthesis method is used to synthesize NTP with a nanocube (NC) morphology. In a one‐step synthesis rutile titanium dioxide (TiO2) and carbon coating of NTP are achieved (NTP/C‐RT), simultaneously, which significantly improves the poor electrical conductivity of NTP. Additional rutile coating is used to further improve the electrochemical performance compared to simple carbon coating. Rate capabilities of 301 mAh/g are achieved for NTP/C‐RT compared to 248 mAh/g for NTP/C at 0.1 C. That is, to the best of our knowledge, the highest gravimetric capacity reported for SIBs using NTP as anode material up to now. The results prove that NTP, which is itself already a promising anode material for SIBs, can be further enhanced with a combined approach of NC morphology, carbon and rutile coating, leading to superior capacities, higher than anywhere else reported in literature.
Retinoic acid delays murine palatal shelf elevation by inhibiting Wnt5a‐mediated noncanonical Wnt signaling and downstream Cdc‐42/F‐actin remodeling in mesenchymal cells
Authors: Ma Yan‐Qing , Zhang Xin‐Yu , Zhao Shi‐Wei , Li Dou , Cai Min‐Qin , Yang Hui , Wang Xiao‐Ming , Xue Hui 
Published: September 2023

AbstractBackgroundMammalian palatal shelves erupted from maxillary prominences undergo vertical extention, transient elevation, and horizontal growth to fuse. Previous studies in mice reported that the retinoic acid (RA) contributed to cleft palate in high incidence by delaying the elevating procedure, but little was known about the underlying biological mechanisms.MethodsIn this study, hematoxylin–eosin and immunofluorescence staining were employed to evaluate the phenotypes and the expression of related markers in the RA‐treated mice model. In situ hybridization and RT‐qPCR were used to detect the expression of genes involved in Wnt signaling pathway. The palatal mesenchymal cells were cultured in vitro, and stimulated with RA or CASIN, and co‐treated with Foxy5. Wnt5a and Ccd42 expression were evaluated by immunofluorescence staining. Phalloidin was used to label the microfilament cytoskeleton (F‐actin) in cultured cells.ResultsWe revealed that RA resulted in 100% incidence of cleft palate in mouse embryos, and the expression of genes responsible for Wnt5a‐mediated noncanonical Wnt signal transduction were specifically downregulated in mesenchymal palatal shelves. The in vitro study of palatal mesenchymal cells indicated that RA treatment disrupted the organized remodeling of cytoskeleton, an indicative structure of cell migration regulated by the small Rho GTPase Cdc42. Moreover, we showed that the suppression of cytoskeleton and cell migration induced by RA was partially restored using the small molecule Foxy‐5‐mediated activation of Wnt5A, and this restoration was attenuated by CASIN (a selective GTPase Cdc42 inhibitor) again.ConclusionsThese data identified a crucial mechanism for Wnt5a‐mediated noncanonical Wnt signaling in acting downstream of Rho GTPase Cdc42 to regulate cytoskeletal remodeling and cell migration during the process of palate elevation. Our study provided a new explanation for the cause of cleft palate induced by RA.
Gut microbiota contribution to selenium deficiency‐induced gut–liver inflammation
Authors: Wang Guodong , Jiang Zhihui , Song Yuwei , Xing Yueteng , He Simin , Boomi P. 
Published: September 2023

AbstractThere is limited knowledge about the factors that drive gut–liver axis changes after selenium (Se) deficiency‐induced gut or liver injuries. Thus, we tested Se deficiency in mice to determine its effects on intestinal bacterial balance and whether it induced liver injury. Serum Se concentration, lipopolysaccharide (LPS) level, and liver injury biomarkers were tested using a biochemical method, while pathological changes in the liver and jejunum were observed via hematoxylin and eosin stain, and a fluorescence spectrophotometer was used to evaluate intestinal permeability. Tight junction (TJ)‐related and toll‐like receptor (TLR) signaling‐related pathway genes and proteins were tested using quantitative polymerase chain reaction, western blotting, immunohistochemistry, and 16S ribosomal ribonucleic acid gene‐targeted sequencing of jejunum microorganisms. Se deficiency significantly decreased glutathione peroxidase activity and disrupted the intestinal flora, with the most significant effect being a decrease in Lactobacillus reuteri. The expression of TJ‐related genes and proteins decreased significantly with increased treatment time, whereas supplementation with Se, fecal microbiota transplantation, or L. reuteri reversed these decreases. Signs of liver injury and LPS content were significantly increased after intestinal flora imbalance or jejunum injury, and the levels of TLR signaling‐related genes were significantly increased. The results indicated that Se deficiency disrupted the microbiota balance, decreased the expression of intestinal TJ factors, and increased intestinal permeability. By contrast, LPS increased due to a bacterial imbalance, which may induce inflammatory liver injury via the TLR4 signaling pathway.
Anti‐osteoporosis bioactivity evaluation in zebrafish model of raw and salt‐processed Achyranthes bidentata followed by liquid chromatography–mass spectrometry analysis and correlation analysis
Authors: Yang Ying , Shen Lisha , Wang Ping , Tao Yi 
Published: September 2023

AbstractAchyranthes bidentata has been found to possess beneficial effects against osteoporosis, but there is still a lack of comprehensive studies on its anti‐osteoporotic compounds. Therefore, in this study, we established a zebrafish osteoporosis model to evaluate the anti‐osteoporotic effect of different fractions of raw and salt‐processed A. bidentata. Among these fractions, the dichloromethane fraction showed the most promising anti‐osteoporotic effect. To further investigate the active compounds responsible for the anti‐osteoporosis effects, we prepared and analyzed the dichloromethane fraction of 10 batches of raw and salt‐processed A. bidentata using liquid chromatography–mass spectrometry. As a result, we tentatively identified 19 compounds, including 11 saponins, three phenolic amides, three unsaturated fatty acids and two other compounds. To further narrow down the potential active compounds, we employed both orthogonal partial least squares discriminant analysis and gray relationship analysis. Through these analyses, we were able to identify eight compounds that showed a high correlation with the anti‐osteoporosis effects of the dichloromethane fraction. Furthermore, we validated the anti‐osteoporotic effects of β‐ecdysterone, wogonin, ginsenoside Ro, oleanolic acid, linoleic acid and palmitic acid using the zebrafish model. These compounds demonstrated significant anti‐osteoporotic effects, further supporting their potential as active compounds in A. bidentata.
CT‐based radiomics model to predict spread through air space in resectable lung cancer
Authors: Gong Jialin , Yin Rui , Sun Leina , Gao Na , Wang Xiaofei , Zhang Lianmin , Zhang Zhenfa 
Published: September 2023

AbstractBackgroundSpread through air space (STAS) has been identified as a pathological pattern associated with lung cancer progression. Patients with STAS were related to a worse prognosis compared with patients without STAS. The objective of this study was to establish a radiomics model capable of forecasting STAS before surgery, which can assist surgeons in selecting the most appropriate operation type for patients with STAS.MethodThere were 537 eligible patients retrospectively included in this study. ROI segmentation was performed manually on all CT images to identify the region of interest. From each segmented lesion, a total of 1688 features were extracted. The tumor size, maximum tumor diameters, and tumor type were also recorded. Using Spearman's correlation coefficient to calculate the correlation and redundancy of elements, and redundant features less than 0.80 were removed. In order to reduce the level of overfitting and avoid statistical biases, a dimension reduction process of the dataset was conducted to decrease the number of features. Finally, a radiomics model included 44 features was established to predict STAS. To evaluate the performance of the model, the receiver operating characteristic (ROC) curve was used, and the area under the curve (AUC) was calculated, and the accuracy of the model was verified by 10‐fold cross‐validation.ResultsThe incidence of STAS was 38.2% (205/537). The tumor type, maximum tumor diameters, and consolidation tumor ratio were significantly different between STAS group and non‐STAS group. The training group included 430 patients, while the test group was consisted with 107. The training group achieved an AUC of 0.825 (sensitivity, 0.875; specificity, 0.621; and accuracy, 0.749) and the test group had an AUC of 0.802 (sensitivity, 0.797; specificity,0.688; and accuracy, 0.748). The 10‐fold cross‐validation had an AUC of 0.834.ConclusionCT‐based radiomic model can predict STAS effectively, which is of great importance to guide the selection of operation types before surgery.
Identification of microbial markers associated with lung cancer based on multi‐cohort 16 s rRNA analyses: A systematic review and meta‐analysis
Authors: Han Wenjie , Wang Na , Han Mengzhen , Liu Xiaolin , Sun Tao , Xu Junnan 
Published: September 2023

AbstractBackgroundThe relationship between commensal microbiota and lung cancer (LC) has been studied extensively. However, developing replicable microbiological markers for early LC diagnosis across multiple populations has remained challenging. Current studies are limited to a single region, single LC subtype, and small sample size. Therefore, we aimed to perform the first large‐scale meta‐analysis for identifying micro biomarkers for LC screening by integrating gut and respiratory samples from multiple studies and building a machine‐learning classifier.MethodsIn total, 712 gut and 393 respiratory samples were assessed via 16 s rRNA amplicon sequencing. After identifying the taxa of differential biomarkers, we established random forest models to distinguish between LC populations and normal controls. We validated the robustness and specificity of the model using external cohorts. Moreover, we also used the KEGG database for the predictive analysis of colony‐related functions.ResultsThe α and β diversity indices indicated that LC patients' gut microbiota (GM) and lung microbiota (LM) differed significantly from those of the healthy population. Linear discriminant analysis (LDA) of effect size (LEfSe) helped us identify the top‐ranked biomarkers, Enterococcus, Lactobacillus, and Escherichia, in two microbial niches. The area under the curve values of the diagnostic model for the two sites were 0.81 and 0.90, respectively. KEGG enrichment analysis also revealed significant differences in microbiota‐associated functions between cancer‐affected and healthy individuals that were primarily associated with metabolic disturbances.ConclusionsGM and LM profiles were significantly altered in LC patients, compared to healthy individuals. We identified the taxa of biomarkers at the two loci and constructed accurate diagnostic models. This study demonstrates the effectiveness of LC‐specific microbiological markers in multiple populations and contributes to the early diagnosis and screening of LC.
Integrating bioinformatic analysis and detailed experiments reveal an EMT‐related biomarker for clear cell renal cell carcinoma
Authors: Ge Yue , Ma Sheng , Zhang Junbiao , Xiong Zezhong , Li Beining , Ma Siquan , Liu Bo , Yao Xiangyang , Wang Zhihua 
Published: September 2023

AbstractBackgroundEpithelial–mesenchymal transition (EMT) is associated with early recurrence and a poor prognosis in clear cell renal cell carcinoma (ccRCC). Studies have shown that EMT‐related genes play an important regulatory role in tumor invasion, metastasis, and drug resistance, but the biological functions of EMT‐related genes in ccRCC have not been specifically described.MethodsThe mRNA and clinicopathological data of 532 ccRCC and 72 normal samples were downloaded from The Cancer Genome Atlas as a training set. The gene expression matrix and survival data of 91 and 101 ccRCC samples were obtained from the International Cancer Genome Consortium and the ArrayExpress databases as validation sets, respectively. Univariate Cox analysis was used to identify and cluster prognostic genes, and multivariate Cox was performed to construct a prognostic signature. Moreover, CIBERSORT and CellMiner were used to assess immune cell infiltration and prognostic gene‐drug sensitivity of the signature, respectively. Most importantly, we performed detailed experiments to verify the oncogenic function of a significant gene, OLFML2B, in vitro and in vivo.ResultsWe constructed a prognostic signature including seven genes and divided patients into high‐risk and low‐risk groups. The prognosis of the high‐risk group was significantly worse than that of the low‐risk group through Kaplan–Meier survival analysis. Interestingly, significant differences were observed in clinical characteristics and immune cell infiltration between the two groups. In addition, a significant correlation was found between the expression of prognostic genes and the sensitivity of tumor cells to chemotherapeutics. Most importantly, OLFML2B was proved to contribute to the proliferation and metastasis of ccRCC through detailed functional experiments in vitro and in vivo, and its prognostic efficacy for ccRCC patients was affirmed.ConclusionWe identified the prognostic signature of seven genes based on EMT‐related genes as prognostic biomarkers for ccRCC. Besides, OLFML2B was validated as a potential diagnostic and therapeutic target for ccRCC by our detailed experiments.