bluuebunny/crossref_metadata_2025_split huggingface dataset:
Two Rings Around One Ball: Stability and Charge Localization of [1 : 1] and [2 : 1] Complex Ions of [10]CPP and C60/70[*]
Authors: Freiberger Markus , Minameyer Martin B. , Solymosi Iris , Frühwald Stefan , Krug Marcel , Xu Youzhi , Hirsch Andreas , Clark Timothy , Guldi Dirk M. , von Delius Max , Amsharov Konstantin , Görling Andreas , Pérez‐Ojeda M. Eugenia , Drewello Thomas 
Published: December 2022

AbstractWe investigate the gas‐phase chemistry of noncovalent complexes of [10]cycloparaphenylene ([10]CPP) with C60 and C70 by means of atmospheric pressure photoionization and electrospray ionization mass spectrometry. The literature‐known [1 : 1] complexes, namely [10]CPP⊃C60 and [10]CPP⊃C70, are observed as radical cations and anions. Their stability and charge distribution are studied using energy‐resolved collision‐induced dissociation (ER‐CID). These measurements reveal that complexes with a C70 core exhibit a greater stability and, on the other hand, that the radical cations are more stable than the respective radical anions. Regarding the charge distribution, in anionic complexes charges are exclusively located on C60 or C70, while the charges reside on [10]CPP in the case of cationic complexes. [2 : 1] complexes of the ([10]CPP2⊃C60/70)+⋅/−⋅ type are observed for the first time as isolated solitary gas‐phase species. Here, C60‐based [2 : 1] complexes are less stable than the respective C70 analogues. By virtue of the high stability of cationic [1 : 1] complexes, [2 : 1] complexes show a strongly reduced stability of the radical cations. DFT analyses of the minimum geometries as well as molecular dynamics calculations support the experimental data. Furthermore, our novel gas‐phase [2 : 1] complexes are also found in 1,2‐dichlorobenzene. Insights into the thermodynamic parameters of the binding process as well as the species distribution are derived from isothermal titration calorimetry (ITC) measurements.
Impact of S‐1 adjuvant chemotherapy longer than 6 months on survival in patients with resected pancreatic cancer: a nationwide survey by the Japan Pancreas Society based on real‐world data
Authors: Tomimaru Yoshito , Eguchi Hidetoshi , Inoue Yosuke , Nagakawa Yuichi , Ohba Akihiro , Takami Hideki , Unno Michiaki , Yamamoto Tomohisa , Kawakatsu Shoji , Hayashi Tsuyoshi , Higuchi Ryota , Kitagawa Hirohisa , Hattori Satoshi , Fujii Tsutomu , Hirooka Yoshiki , Igarashi Hisato , Kitano Masayuki , Kuroki Tamotsu , Masamune Atsushi , Shimizu Yasuhiro , Tani Masaji , Tanno Satoshi , Tsuji Yoshihisa , Yamaue Hiroki , Satoi Sohei , Takeyama Yoshifumi ,   Committee of Clinical Research, Japan Pancreas Society
Published: December 2022

AbstractBackgroundBased on the Japan Adjuvant Study Group of Pancreatic Cancer 01 study, the standard duration of adjuvant chemotherapy with S‐1 (an oral 5‐fluorouracil prodrug consisting of tegafur, gimeracil, and oteracil) in patients with resected pancreatic ductal adenocarcinoma (PDAC) was considered to be 6 months, but the impact of increasing its duration on postoperative survival was unknown. Here, the authors investigated this question by reviewing real‐world data from a large cohort of patients with PDAC.MethodsIn total, 3949 patients who underwent surgery for PDAC during the study period followed by S‐1 adjuvant chemotherapy in board‐certified institutions were included. Based on the duration of S‐1 chemotherapy, two subgroups were defined: a standard‐duration group that included patients who were treated for 180 ± 30 days and a longer duration group that included patients who received treatment for >210 days.ResultsThe median duration of S‐1 chemotherapy was 167 days, with a mean ± standard deviation of 200 ± 193 days. After excluding patients who had a recurrence within 210 days after the initiation of adjuvant chemotherapy, postoperative recurrence‐free survival (RFS) and overall survival (OS) in the standard‐duration group (n = 1473) and the longer duration group (n = 975) were compared. RFS and OS did not differ significantly between the standard‐duration and longer duration groups (5‐year RFS: 37.8% vs. 36.2% respectively; p = .6186; 5‐year OS: 52.8% vs. 53.4%, respectively; p = .5850). The insignificant difference was verified by multivariate analysis and propensity‐score matching analysis.ConclusionsThe current findings suggest that extending S‐1 adjuvant chemotherapy beyond 6 months has no significant additional effect on survival in patients with PDAC. This could be useful in determining whether to extend S‐1 chemotherapy in patients who have completed the standard 6‐month treatment.
Potential distribution prediction ofAmaranthus palmeriS. Watson in China under current and future climate scenarios
Authors: Zhang Xinyi , Zhao Jian , Wang Miaomiao , Li Zhipeng , Lin Sheng , Chen Hong 
Published: December 2022

AbstractThe vicious invasive alien plantAmaranthus palmeriposes a serious threat to ecological security and food security due to its strong adaptability, competitiveness, and herbicide resistance. Predicting its potential habitats under current and future climate change is critical for monitoring and early warning. In this study, we used two sets of climate data, namely, WorldClim1.4 and RCPs (the historical climate data of WorldClim version 1.4 and future climate data of RCPs), WorldClim2.1 and SSPs (the historical climate data of WorldClim version 2.1 and future climate data of SSPs), to analyze the dominant environmental variables affecting the habitat suitability and predict the potential distribution ofA. palmerito climate change in China based on the MaxEnt model. The results show that (i) Temperature has a greater impact on the distribution ofA. palmeri. The relative contributions of temperature‐related variables count to 70% or more, and the annual mean temperature (bio1) reached more than 40%. (ii) At present, the potentially suitable area is widely distributed in the central‐east and parts of southwest China, and the high suitable area is focused on the North China Plain. The potential suitable area predicted by WorldClim1.4 and WorldClim2.1 both accounts for about 31% of China's total land area. (iii) Future climate change will expand the suitable habitats to high latitudes and altitudes. The overall suitable area maximum increased to 44.93% under SSPs and 38.91% under RCPs. We conclude that climate change would increase the risk ofA. palmeriexpanding to high latitudes and altitudes, the results have practical implications for the effective long‐term management in response to the global warming ofA. palmeri.
A Cobalt(III)−Hydroxo Complex Bearing a Pentadentate Amidate Ligand as an Electrocatalyst for Water Oxidation
Authors: Lepcha Panjo , Biswas Sachidulal , Chowdhury Srijan Narayan , Bose Suranjana , Debgupta Joyashish , Paul Satadal , Biswas Achintesh N. 
Published: December 2022

AbstractA Co(III)−hydroxo complex, [CoIII(dpaq)OH]ClO4 (1‐OH) bearing a pentadentate ligand, H‐dpaq, (H‐dpaq=(2‐[bis(pyridin‐2‐ylmethyl)]amino‐N‐quinolin‐8‐yl‐acetamidate]) catalyses water oxidation in mildly alkaline medium (pH 8.0) at a potential of 1.4 VNHE with an average Turn‐Over‐Frequency (TOFmax) of 2.8×104 s−1 and faradaic efficiency of 88 %. Post‐electrolysis characterization of the electrode rules out the formation of any heterogeneous electroactive species. Electrochemical results and theoretical calculations confirm the occurrence of both metal and ligand centered PCET processes during anodic scanning. The resulting formally Co(V)−oxo/oxyl intermediate undergoes water nucleophilic attack to install the O−O bond. The role of axial ligand in water oxidation by Co(III)−dpaq system has been examined by comparing the reactivity of the Co‐hydroxide complex (1‐OH) with that of its chloride‐ligated counterpart, [CoIII(dpaq)Cl]Cl (1‐Cl). The results confirm the ability of the Co‐dpaq complexes to bind water/or water derived ligands over chloride or non‐aqueous solvents. The interplay of ligand redox non‐innocence and σ‐donating ability of the N5‐carboxamido ligand helps to store oxidizing equivalents and triggers O−O bond formation.
Halogen‐Modulated Reversible Phase Transition in Organic‐Inorganic Hybrid Perovskites
Authors: Teri Gele , Wang Jun‐Qin , Ni Hao‐Fei , Jia Qiang‐Qiang , Xie Li‐Yan , Fu Da‐Wei , Guo Qiang 
Published: December 2022

AbstractThe tunable structure, abundant raw materials, and ease of preparation have made molecular dielectric crystals popular for use in device design. In spite of this, some known molecular switching materials have a low phase transition temperature and a low dielectric constant, which limit their applications. Therefore, designing and synthesizing molecular‐based phase transition compounds with high phase transition temperature and superior properties is especially important. In this work, we use 3‐chloropropan‐1‐ammonium hydrochloride and SbCl3/SbBr3inorganic salts as building blocks to synthesize compounds (CPA)2(BPA)2Sb2Br10(1) (CPA=3‐chloropropan‐1‐ammonium, BPA=3‐bromopropan‐1‐ammonium) and (CPA)2Sb2Cl8(2). Compound1has a high phase transition temperature (407.45 K). Dielectric measurements and differential scanning calorimetry (DSC) confirm the structural phase transition in compound1, and no fatigue decay is observed after several dielectric cycles. In addition, compounds1 and2possess semiconductor properties. The findings of this study provide new directions for the design and application of multifunctional molecular dielectric materials.
Isolation of a potential probiotic strain Bacillus amyloliquefaciensLPB‐18 and identification of antimicrobial compounds responsible for inhibition of food‐borne pathogens
Authors: Lu Hedong , Yang Panping , Zhong Mengyuan , Bilal Muhammad , Xu Hai , Zhang Qihan , Xu Jiangnan , Liang Naiguo , Liu Shuai , Zhao Li , Zhao Yuping , Geng Chengxin 
Published: December 2022

AbstractThis study was carried out to screen a potential probiotic microbe with broad‐spectrum antagonistic activity against food‐borne pathogens and identify the antimicrobial compounds. Based on morphological and molecular analysis, a new Bacillus strain with the ability to produce effective antimicrobial agents was isolated from the breeding soil of earthworms and identified as having a close evolutionary footprint to Bacillus amyloliquefaciens. The antimicrobial substances produced by B. amyloliquefaciens show effective inhibition of Aspergillus flavus and Fusarium oxysporum in an agar diffusion assay. Antimicrobial agents were identified as a series of fengycin and its isoforms (fengycin A and fengycin B) after being submitted to RT‐HPLC and MALDI‐TOF MS analyses. To evaluate the probiotic activity of the B. amyloliquefaciens, antibiotic safety and viability of the isolated strain in a simulated gastrointestinal environment were carried out. The safety test result revealed that strain LPB‐18 is susceptible to multiple common antibiotics. Moreover, acidic condition and bile salts assay were carried out, and the results revealed that it couble be a potential probiotic microbe B. amyloliquefaciens LPB‐18 is good choice for biological strains in agricultural commodities and animal feedstuffs.
Expression and distribution of the transient receptor potential cationic channel ankyrin 1 (TRPA1) in the human seminal vesicles
Authors: Rahardjo Harrina E. , Ückert Stefan , Kuczyk Markus A. , Hedlund Petter 
Published: December 2022

AbstractBackground and AimsThe transient receptor potential cationic channel ankyrin 1 (TRPA1), a channel protein permeable to most divalent cations, has been suggested to play a role in mechano‐afferent/efferent signaling (including the release of neurotransmitters) in the human urinary tract (bladder, prostate, and urethra). To date, only a few studies have addressed the expression of this receptor in male and female reproductive tissues. The present study aimed to evaluate human seminal vesicles (SVs) for the expression and localization of TRPA1.MethodsSV tissue was obtained from 5 males who had undergone pelvic surgery due to malignancies of the prostate or urinary bladder. The expression of messenger ribonucleic acid (mRNA) specifically encoding for the TRPA1 protein was elucidated by means of reverse transcriptase polymerase chain reaction (RT‐PCR). Using immunohistochemical methods, the distribution of TRPA1 was examined in relation to the endothelial and neuronal nitric oxide synthases (eNOS, nNOS) and the neuropeptides calcitonin gene‐related peptide (CGRP) and vasoactive intestinal polypeptide (VIP).ResultsRT‐PCR revealed signals related to the expected molecular size of 656 bp. Immunohistochemistry demonstrated that TRPA1 is located in nerves running through the smooth muscle portion of the SV. Here, the protein is in part co‐localized with nNOS and CGRP, whereas no co‐localization with VIP was registered. Dot‐like signals specific for TRPA1 were observed in the cytoplasm of epithelial cells lining the lumen of glandular spaces. The epithelial layer also presented staining for eNOS. The smooth musculature appeared free of immunosignals for TRPA1.ConclusionThe results convincingly show the expression of TRPA1 in nerve endings as well as in epithelial cells of the SV. Based on its location in epithelial cells, TRPA1 might be involved in the mechanism of the NO/cyclic guanosine monophosphate (GMP)‐mediated signaling and also the control of secretory function (mediated by cyclic GMP) in the human SV.
Genetic variations in ABC transporter genes as a predictive biomarker for toxicity in North Indian lung cancer patients undergoing platinum‐based doublet chemotherapy
Authors: Sharma Parul , Singh Navneet , Sharma Siddharth 
Published: December 2022

AbstractATP‐binding cassette (ABC) transporters are expressed in various human tissues and play a vital role in the efflux of various chemotherapeutic drugs. The current study has assessed genetic variants of ABCB1, ABCC1, ABCC2, and ABCG2 genes in 407 lung cancer patients undergoing platinum‐based doublet chemotherapy. The association of ABCB1 (C1236T, C3435T, and G2677T/A), ABCC1 (G3173A and G2168A),ABCC2 (G4544A), and ABCG2 (C421A) polymorphisms with chemotherapy‐induced adverse events were assessed, and statistical analysis was conducted. Our data showed that patients harboring heterozygous (GA) genotype for ABCC1 G3173A had an increased risk of developing leukopenia (odds ratio [OR] = 1.88, p = 0.04) and anemia (adjusted odds ratio [AOR] = 2.70, p = 0.03). For ABCC2 G4544A polymorphism, patients harboring one copy of the mutant (GA) allele showed an increased risk of developing anemia (OR = 4.24, p = 0.03). After adjusting with various confounding factors, the heterozygous (GA) genotype showed a 5.63‐fold increased risk of developing anemia (AOR = 5.63, p = 0.03). The ABCB1 G2677A (OR = 0.37, p = 0.008) and ABCC1 G3173A (OR = 0.54, p = 0.04) polymorphism showed a lower incidence of developing nephrotoxicity. In ABCG2 C421A polymorphism, patients harboring heterozygous (CA) genotype had a lower incidence of having diarrhea (OR = 0.25, p = 0.04). An increased risk of having diarrhea was observed in the heterozygous genotype (GA) for ABCC1 G3173A polymorphism (AOR = 2.78, p = 0.04). An increased risk of liver injury was found in the patients carrying heterozygous genotype of the ABCC1 G3173A (OR = 2.06, p = 0.02) and ABCB1 C1236T (OR = 1.85, p = 0.01). This study demonstrates the role of polymorphic variations in ABCB1, ABCC1, ABCC2, and ABCG2 in predicting hematological, nephrotoxicity, gastrointestinal, and hepatotoxicity.
Insights into molecular cluster materials with adamantane‐like core structures by considering dimer interactions
Authors: Schwan Sebastian , Achazi Andreas J. , Ziese Ferdinand , Schreiner Peter R. , Volz Kerstin , Dehnen Stefanie , Sanna Simone , Mollenhauer Doreen 
Published: December 2022

AbstractA class of adamantane‐like molecular materials attracts attention because they exhibit an extreme non‐linear optical response and emit a broad white‐light spectrum after illumination with a continuous‐wave infrared laser source. According to recent studies, not only the nature of the cluster molecules, but also the macroscopic structure of the materials determines their non‐linear optical properties. Here we present a systematic study of cluster dimers of the compounds AdR4 and [(RT)4S6] (T = Si, Ge, Sn) with R = methyl, phenyl or 1‐naphthyl to gain fundamental knowledge about the interactions in the materials. For all compounds, a similar type of dimer structures with a staggered arrangement of substituents was determined as the energetically most favorable configuration. The binding energy between the dimers, determined by including London dispersion interactions, increases with the size of the core and the substituents. The cluster interactions can be classified as substituent‐substituent‐dominated (small cores, large substituents) or core–core‐dominated (large cores, small substituents). Among various possible dimer conformers, those with small core–core distances are energetically preferred. Trimer and tetramer clusters display similar trends regarding the minimal core–core distances and binding energies. The much lower energy barrier determined for the rotation of substituents as compared to the rotation of the cluster dimers past each other indicates that the rotation of substituents more easily leads to different conformers in the material. Thus, understanding the interaction of the cluster dimers allows an initial assessment of the interactions in the materials.
Melamine‐derived carbon foam‐supported graphene–CoNi nanocomposites as high‐performance OER/HER bifunctional electrocatalysts
Authors: Wei Dan , Chen Lixin , Tian Lidong , Ramakrishna Seeram , Ji Dongxiao 
Published: December 2022

AbstractBackgroundNovel electrocatalysts with high‐performance, low‐cost, stability, and multifunctional features have been always of interest, for they can boost water splitting efficiency.ResultsHerein, we have first exploited melamine‐derived carbon foam‐supported graphene–CoNi nanocomposites, labeled as CoNi‐NG/MF. Scanning and transmission electron microscopy images demonstrate that CoNi particles are attached to the surfaces of nitrogen‐doped graphene, and graphene nanosheets either encase the backbones or insert in the cavities of foams. Investigation of hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) indicates that CoNi‐NG/MF can afford optimal overpotentials of 246 and 350 mV at a current density of 10 mA cm−2, and their Tafel slopes are 123 and 59 mV dec−1, respectively. Therefore, CoNi‐NG/MF can serve as promising bifunctional electrocatalysts for HER and OER.ConclusionsIn addition, the influence of each component on the HER and OER electrocatalytic performances for CoNi‐NG/MF has been revealed. The synergetic effect between well‐dispersed CoNi particles and nitrogen‐doped graphene nanosheets can create more active sites and improve electrocatalytic activity. Meanwhile, three‐dimensional carbon frameworks inset with plentiful graphene can construct interconnected conductive networks and hierarchical porous structures, promoting electron‐transfer kinetics and enhancing mass‐transfer efficiency. © 2022 Society of Chemical Industry (SCI).
Root endophytic bacterial community composition of Aconitum carmichaelii debx. from three main producing areas in China
Authors: Zou Lan , Wang Qian , Wu Rongxing , Zhang Yaopeng , Wu Qingshan , Xiong Wei , Ye Kunhao , Dai Wei , Huang Jing 
Published: December 2022

AbstractAconitum carmichaelii Debx. is famous for the bioactive aconitum alkaloids as traditional Chinese medicine. Endophytic bacteria play vital roles in plant growth, health, and the production of secondary metabolites such as alkaloids. In this study, we employed 16 S rRNA amplicon high‐throughput sequencing to determine the root endophytic bacterial community of A. carmichaelii Debx. collected from three main producing areas including the geo‐authentic area in China, high performance liquid chromatography to measure the contents of six bioactive alkaloids and correlation analysis to explore the relationship among environmental factors, alkaloids contents, and endophytic bacterial community. The results indicated that the root core microbiota of A. carmichaelii Debx. was dominated by Proteobacteria, Bacteroidetes, Firmicutes, and Actinobacteria. Root endophytic bacterial community in the geo‐authentic area was distinct from the other two regions. Soil nitrogen contents, organic matter, and temperature were the main factors contributing to the endophytic bacterial community structure. Significant correlation was found between alkaloids contents and some bacterial genera. Particularly, the abundance of Lactobacillus was positively correlated with the contents of benzoyl‐mesaconitine and benzoyl‐aconine. This study provided the first insight into the root endophytic bacterial community composition of A. carmichaelii Debx., and can direct further isolation of functional bacterial strains.
Adsorption and photocatalytic degradation of tetracycline from water by kappa‐carrageenan and iron oxide nanoparticle‐filled poly (acrylonitrile‐co‐N‐vinyl pyrrolidone) composite gel
Authors: Bhangi Bidyut Kumar , Ray SamitKumar 
Published: December 2022

AbstractIron oxide nanoparticles (FeNPs) based magnetic hydrogels were prepared by in‐situ co‐precipitation of ferric/ferrous salts during copolymerization of acrylonitrile (AN) and N‐vinyl‐2‐pyrrolidone (NVP) at different molar ratios by emulsion polymerization in the presence of different wt% of kappa‐carrageenan (KC) and N, N′‐methylenebisacrylamide (MBA)crosslinker. The hydrogels were characterized by FTIR, proton and13C‐NMR, XPS, XRD, DTA‐TGA, DLS, VSM, UV–Visible spectroscopy, TEM, EDX, PZC, compressive strength and contact angle measurement. The network parameters of the gel networks were determined from equilibrium swelling using Flory and Rehner model. The nanocomposite gels were used for batch and column adsorption of tetracycline (TC) from water. After repeated adsorptions, the TC‐loaded gels were further used for their photocatalytic degradation for safe removal. The NPs‐loaded nanocomposite prepared with 5:1 AN:NVP molar ratio, 1 wt% initiator, 1 wt% MBA and 2 wt% KC showed a rejection of 90.2% and an equilibrium adsorption capacity of 38.9 mg/g for continuous adsorption of 50 mg/L TCs in water in a fixed bed of height 25 mm for an inflow rate of 20 ml/min and the same TC‐loaded composite showed a photo‐degradation efficiency of 86.1% in 2 h.