bluuebunny/crossref_metadata_2025_split huggingface dataset:
Multifunctional Charge and Hydrogen‐Bond Effects of Second‐Sphere Imidazolium Pendants Promote Capture and Electrochemical Reduction of CO2in Water Catalyzed by Iron Porphyrins**
Authors: Narouz Mina R. , De La Torre Patricia , An Lun , Chang Christopher J. 
Published: July 2022

AbstractMicroenvironments tailored by multifunctional secondary coordination sphere groups can enhance catalytic performance at primary metal active sites in natural systems. Here, we capture this biological concept in synthetic systems by developing a family of iron porphyrins decorated with imidazolium (im) pendants for the electrochemical CO2reduction reaction (CO2RR), which promotes multiple synergistic effects to enhance CO2RR and enables the disentangling of second‐sphere contributions that stem from each type of interaction.Fe‐ortho‐im(H), which poises imidazolium units featuring both positive charge and hydrogen‐bond capabilities proximal to the active iron center, increases CO2binding affinity by 25‐fold and CO2RR activity by 2000‐fold relative to the parent Fe tetraphenylporphyrin (Fe‐TPP). Comparison with monofunctional analogs reveals that through‐space charge effects have a greater impact on catalytic CO2RR performance compared to hydrogen bonding in this context.
An Isolable 2,5‐Disila‐3,4‐Diphosphapyrrole and a Conjugated Si=P−Si=P−Si=N Chain Through Degradation of White Phosphorus with aN,N‐Bis(Silylenyl)Aniline
Authors: Xiong Yun , Dong Shicheng , Yao Shenglai , Dai Chenshu , Zhu Jun , Kemper Sebastian , Driess Matthias 
Published: July 2022

AbstractWhite phosphorus (P4) undergoes degradation to P2moieties if exposed to the newN,N‐bis(silylenyl)aniline PhNSi21(Si=Si[N(tBu)]2CPh), furnishing the first isolable 2,5‐disila‐3,4‐diphosphapyrrole2and the two novel functionalized Si=P doubly bonded compounds3and4. The pathways for the transformation of the non‐aromatic 2,5‐disila‐3,4‐diphosphapyrrole PhNSi2P22into3and4could be uncovered. It became evident that2reacts readily with both reactants P4and1to afford either the polycyclic Si=P‐containing product [PhNSi2P2]2P23or the unprecedented conjugatedSi=P−Si=P−Si=NPh chain‐containing compound4, depending on the employed molar ratio of1and P4as well as the reaction conditions. Compounds3and4can be converted into each other by reactions with1and P4, respectively. All new compounds1–4were unequivocally characterized including by single‐crystal X‐ray diffraction analysis. In addition, the electronic structures of2–4were established by Density Functional Theory (DFT) calculations.
Effect of layered double hydroxide on the flame retardancy of intumescent flame retardant thermoplastic polyurethane composites prepared by selective laser sintering
Authors: Li Jianshuo , Wu Wei , Zhang Xiyun , Zhao Tianyu , Wang Zhengyi , Li Shuo 
Published: July 2022

AbstractPresently, layered double hydroxides (LDHs) are pervasively adopted as part of flame retardant polymer composite materials due to its favorable synergism effect with certain flame retardants. In addition, it is environmentally friendly. Meanwhile, selective laser sintering (SLS) is a powder‐based three‐dimensional (3D) printing technology, providing a novel path to manufacturing polymer composite materials with complex shapes. In this research, flame retardancy of thermoplastic polyurethane (TPU) was enhanced based on LDHs and intumescent flame retardant (IFR). Being prepared by SLS technology. First, TPU composite powders based on LDHs and IFR were obtained using a two‐stage mixing method. Morphology analysis revealed that IFR and LDHs were dispersed uniformly in TPU powder. Subsequently, flame retardant TPU composites were prepared with TPU composite powders using the SLS process under appropriate 3D printing parameters, thereby enabling flame retardant TPU parts to be obtained. With 23 wt% IFR and 2 wt% LDHs filler, the limiting oxygen index of TPU composite was reached to 31.7%, while passing the UL‐94 V‐0 level during the vertical burning test. The cone calorimeter test showed that the heat release rate, smoke production rate, as well as production of carbonic oxides, all decreased significantly following the addition of LDHs. Thermogravimetric analysis indicated that LDHs and IFR were characterized by a favorable synergism effect, with the TPU/23IFR/2LDHs possessing good thermal stability. Char residue analysis, including SEM, energy dispersive X‐ray, Fourier transform infrared, and Raman spectra, further testified that a synergism effect existed between LDHs and IFR in the TPU composite. Overall, in this study the TPU composites fabricated by SLS technology exhibited excellent flame retardant ability.
Bioevaluation of quinoline‐4‐carbonyl derivatives of piperazinyl‐benzothiazinones as promising antimycobacterial agents
Authors: Sahoo Santosh K. , Gajula Siva N. R. , Ahmad Mohammad N. , Kaul Grace , Nanduri Srinivas , Sonti Rajesh , Dasgupta Arunava , Chopra Sidharth , Yaddanapudi Venkata M. 
Published: July 2022

AbstractThe quinoline moiety remains a privileged antitubercular (anti‐TB) pharmacophore, whereas 8‐nitrobenzothiazinones are emerging potent antimycobacterial agents with two investigational candidates in the clinical pipeline. Herein, we report the synthesis and bioevaluation of 30 piperazinyl‐benzothiazinone‐based quinoline hybrids as prospective anti‐TB agents. Preliminary evaluation revealed 24/30 compounds exhibiting substantial activity (minimum inhibitory concentration [MIC] = 0.06–1 µg/ml) against Mycobacterium tuberculosis (Mtb) H37Rv. Cytotoxicity analysis against Vero cells found these to be devoid of any significant toxicity, with the majority displaying a selectivity index of >80. Furthermore, potent nontoxic compounds, when screened against clinical isolates of drug‐resistant Mtb strains, demonstrated equipotent inhibition with MIC values of 0.03–0.25 µg/ml. A time‐kill study identified a lead compound exhibiting concentration‐dependent bactericidal activity, with 10× MIC completely eliminating Mtb bacilli within 7 days. Along with acceptable aqueous solubility and microsomal stability, the optimum active compounds of the series manifested all desirable traits of a promising antimycobacterial candidate.
Long‐term risk of cardiovascular disease mortality among classic Hodgkin lymphoma survivors
Authors: Lu Zhenxing , Teng Yintong , Ning Xiaodong , Wang Hao , Feng Weijing , Ou Caiwen 
Published: July 2022

BackgroundThe temporal trend of cardiovascular disease (CVD) mortality in patients with classic Hodgkin lymphoma (cHL) throughout follow‐up remains unclear. This study aimed to assess this temporal trend in patients with cHL.MethodsThis multicenter cohort included 15,889 patients with cHL diagnosed between 1983 and 2015, covering all ages. The proportional mortality ratio, cumulative incidence of cause‐specific mortality accounting for competing risk, standard mortality ratio, and absolute excess risk were analyzed.ResultsAmong patients in stage I and stage II cHL, the proportional mortality ratio for CVD exceeded that for cHL, after approximately 60 or 120 months of follow‐up, respectively. For almost all the patients with stage I or stage II disease, the cumulative incidence of CVD mortality exceeded that of cHL and other neoplasms over time. In recent decades, the risk of cHL mortality declined sharply, but the risk of CVD mortality among patients with cHL declined quite slowly or even remained unchanged among some populations. Patients with stage I or stage II disease experienced a higher risk of CVD mortality than the general population in almost all follow‐up intervals. The absolute excess CVD risk among patients in stage I reached 48.5.ConclusionsThe risk of CVD mortality exceeded that of cHL and other neoplasms and became the leading cause of death over time, among patients with stage I or stage II disease. More effective measures should be taken to reduce the risk of CVD mortality.Lay summary

Among patients with stage I and stage II classic Hodgkin lymphoma (cHL), the proportional mortality ratio of cardiovascular disease (CVD) exceeded that of cHL after approximately 60 or 120 months of follow‐up, respectively. For almost all the patients with stage I or stage II disease, the cumulative incidence of CVD mortality exceeded that of cHL and other neoplasms over time.

In the past several decades, the risk of cHL mortality declined sharply, but the risk of CVD mortality among patients with cHL declined quite slowly or even unchanged among some populations.

CVD exceeded cHL and has become the leading cause of death over time.
Quantum chemistry study of the multiphoton absorption in enhanced green fluorescent protein at the single amino acid residue level
Authors: Grabarek Dawid , Andruniów Tadeusz 
Published: July 2022

AbstractThe chromophore (CRO) of fluorescent proteins (FPs) is embedded in a complex environment that is a source of specific interactions with the CRO. Understanding how these interactions influence FPs spectral properties is important for a directed design of novel markers with desired characteristics. In this work, we apply computational chemistry methods to gain insight into one‐, two‐ and three‐photon absorption (1PA, 2PA, 3PA) tuning in enhanced green fluorescent protein (EGFP). To achieve this goal, we built EGFP models differing in: i) number and position of hydrogen‐bonds (h‐bonds) donors to the CRO and ii) the electric field, as approximated by polarizable force field, acting on the CRO. We find that h‐bonding to the CRO's phenolate oxygen results in stronger one‐ and multiphoton absorption. The brighter absorption can be also achieved by creating more positive electric field near the CRO's phenolate moiety. Interestingly, while individual CRO – environment h‐bonds usually enhance 1PA and 2PA, it takes a few h‐bond donors to enhance 3PA. Clearly, response of the absorption intensity to many‐body effects depends on the excitation mechanism. We further employ symmetry‐adapted perturbation theory (SAPT) to reveal excellent (2PA) and good (3PA) correlation of multiphoton intensity with electrostatic and induction interaction energies. This points to importance of accounting for mutual CRO – environment polarization in quantitative calculations of absorption spectra in FPs.
Getting Started with LINCS Datasets and Tools
Authors: Xie Zhuorui , Kropiwnicki Eryk , Wojciechowicz Megan L. , Jagodnik Kathleen M. , Shu Ingrid , Bailey Allison , Clarke Daniel J. B. , Jeon Minji , Evangelista John Erol , V. Kuleshov Maxim , Lachmann Alexander , Parigi Abhijna A. , Sanchez Jose M. , Jenkins Sherry L. , Ma'ayan Avi 
Published: July 2022

AbstractThe Library of Integrated Network‐based Cellular Signatures (LINCS) was an NIH Common Fund program that aimed to expand our knowledge about human cellular responses to chemical, genetic, and microenvironment perturbations. Responses to perturbations were measured by transcriptomics, proteomics, cellular imaging, and other high content assays. The second phase of the LINCS program, which lasted 7 years, involved the engagement of six data and signature generation centers (DSGCs) and one data coordination and integration center (DCIC). The DSGCs and the DCIC developed several digital resources, including tools, databases, and workflows that aim to facilitate the use of the LINCS data and integrate this data with other publicly available data. The digital resources developed by the DSGCs and the DCIC can be used to gain new biological and pharmacological insights that can lead to the development of novel therapeutics. This protocol provides step‐by‐step instructions for processing the LINCS data into signatures, and utilizing the digital resources developed by the LINCS consortia for hypothesis generation and knowledge discovery. © 2022 The Authors. Current Protocols published by Wiley Periodicals LLC.Basic Protocol 1: Navigating L1000 tools and data in CLUE.ioBasic Protocol 2: Computing signatures from the L1000 data with the CD methodBasic Protocol 3: Analyzing lists of differentially expressed genes and querying them against the L1000 data with BioJupies and the Bulk RNA‐seq AppyterBasic Protocol 4: Utilizing the L1000FWD resource for drug discoveryBasic Protocol 5: KINOMEscan and the KINOMEscan AppyterBasic Protocol 6: LINCS P100 and GCP Proteomics AssaysBasic Protocol 7: The LINCS Joint Project (LJP)Basic Protocol 8: The LINCS Data Portals and SigCom LINCSBasic Protocol 9: Creating and analyzing signatures with iLINCS
One‐Pot Catalytic Conversion of Lignin‐Derivable Guaiacols and Syringols to Cyclohexylamines
Authors: Wu Xianyuan , De bruyn Mario , Barta Katalin 
Published: July 2022

AbstractCyclic primary amines are elementary building blocks to many fine chemicals, pharmaceuticals, and polymers. Here, a powerful one‐pot Raney Ni‐based catalytic strategy was developed to transform guaiacol into cyclohexylamine using NH3 (7 bar) and H2 (10 bar) in up to 94 % yield. The methodology was extendable to the conversion of a wider range of guaiacols and syringols into their corresponding cyclohexylamines. Notably, a crude bio‐oil originating from the reductive catalytic fractionation of birch lignocellulose was transformed into a product mixture rich in 4‐propylcyclohexylamine, constituting an interesting case of catalytic funneling. The isolated yield of the desired 4‐propylcyclohexylamine reached as high as 7 wt % (on lignin basis). Preliminary mechanistic studies pointed at the consecutive occurrence of three key catalytic transformations, namely, demethoxylation, hydrogenation, and amination.
Coupling between multiple coaxial antennas surrounding a plasma column produced by helicon antenna
Authors: Zhang Lupeng , Chang Lei , Yuan Xiaogang , Chang Yunju , Zhang Jinheng , Yang Xin , Wang Yong , Zhou Haishan , Luo Guangnan 
Published: July 2022

AbstractThe coupling physics between multiple coaxial antennas separated axially along plasma column produced by helicon antenna are investigated. Experiments are carried out on a recently built device, named Physics ANd Thruster oriented HElicon Research (PANTHER) with the upgrade of second‐stage antennas. Mutual induction currents on these antennas are measured for two cases: without plasma discharge and with plasma discharge, respectively. It is found that the existence of a plasma column going through these antennas increases the coupling effects among them significantly. Theoretical analyses from the perspectives of transformer and magnetic permeability and moment confirm the reasonability of this phenomenon. Equivalent circuit models and governing equations are provided for preliminary analyses, covering both single‐antenna‐driven cases and dual‐antenna‐driven cases. The effects of confining magnetic field and background pressure on the mutual coupling are shown as well. This work is of particular interest for electrodeless plasma source or thruster which employs multiple coaxial antennas for ionization and acceleration. The analogy of a plasma column going through multiple antennas to a magnetic core for a transformer is an innovative attempt.
From the Balkan towards Western Europe: Range expansion of the golden jackal (Canis aureus)—A climatic niche modeling approach
Authors: Cunze Sarah , Klimpel Sven 
Published: July 2022

AbstractIn recent decades, a rapid range expansion of the golden jackal (Canis aureus) towards Northern and Western Europe has been observed. The golden jackal is a medium‐sized canid, with a broad and flexible diet. Almost 200 different parasite species have been reported worldwide from C. aureus, including many parasites that are shared with dogs and cats and parasite species of public health concern. As parasites may follow the range shifts of their host, the range expansion of the golden jackal could be accompanied by changes in the parasite fauna in the new ecosystems. In the new distribution area, the golden jackal could affect ecosystem equilibrium, e.g., through changed competition situations or predation pressure. In a niche modeling approach, we project the future climatic habitat suitability of the golden jackal in Europe in the context of whether climatic changes promote range expansion. We use an ensemble forecast based on six presence‐absence algorithms to estimate the climatic suitability of C. aureus for different time periods up to the year 2100 considering different IPCC scenarios on future development. As predictor variables, we used six bioclimatic variables provided by worldclim. Our results clearly indicate that areas with climatic conditions analogous to those of the current core distribution area of the golden jackal in Europe will strongly expand towards the north and the west in future decades. Thus, the observed range expansion may be favored by climate change. The occurrence of stable populations can be expected in Central Europe. With regard to biodiversity and public health concerns, the population and range dynamics of the golden jackal should be surveyed. Correlative niche models provide a useful and frequently applied tool for this purpose. The results can help to make monitoring more efficient by identifying areas with suitable habitat and thus a higher probability of occurrence.
Collective forestry regimes to enhance transition to climate smart forestry
Authors: Brnkalakova Stanislava , Melnykovych Mariana , Nijnik Maria , Barlagne Carla , Pavelka Marian , Udovc Andrej , Marek Michal , Kovac Urban , Kluvánková Tatiana 
Published: July 2022

AbstractAs European mountain forests are a significant world carbon stock and sequester, they have a prominent position in climate policies and climate smart forestry (CSF) implementation. However, forest ecosystem services (ES) that are public or common goods (i.e., of carbon sequestration) face a traditional social dilemma of individual versus collective interests, which often generate conflicts, and result in the overuse of ES and resource depletion. In this article, we elaborate a conceptual analytical framework and use it in case studies selected in European mountain areas to analyse the potential of socio‐ecological systems to develop CSF. Collective self‐organized forestry regimes, as a form of social innovation, are the main focus, compared with centrally governed state regimes and forest management practices in municipal forests. A conceptual framework to analyse collective self‐organized regimes and compare these with other CSF‐applicable forestry regimes is elaborated using a mixed‐method approach, centered around the estimation of carbon sequestration potential. The results indicate that collective self‐organized forestry regimes can play a role in fostering the transition of European forestry towards CSF.
Tris(pyridin‐2‐ylmethyl)amine‐Based Ion Pair Receptors for Selective Lithium Salt Recognition
Authors: Yang Ju Ho , Kim Jaehyeon , Hay Benjamin P. , Lee Kyounghoon , Kim Sung Kuk 
Published: July 2022

AbstractTripodal ion pair receptors 1 and 2 consisting of tris(pyridine‐2‐ylmethyl)amine as a cation binding site linked with nitrophenyl urea or amidonitroindole groups as anion binding motifs have been synthesized. 1H NMR spectroscopic analyses carried out in 10 % DMSO in acetonitrile revealed that both ion pair receptors 1 and 2 are able to bind the LiCl ion pair with high selectivity over NaCl, KCl, RbCl, and CsCl. 1H NMR spectroscopic analyses in combination with molecular mechanics calculations proved that the lithium cation is bound to the tris(pyridin‐2‐ylmethyl)amine subunit while the chloride anion interacts with the NHs of urea or amido indole groups via hydrogen bonds. The addition of fluoride to the lithium cation complexes of receptors 1 and 2 leads to the release of the lithium cation from the receptors whereas chloride and bromide are co‐bound with lithium forming LiCl and LiBr ion pair complexes, respectively. The affinity of receptor 1 for the lithium cation was found to be improved by 5.0‐fold when the counter anion of Cl− is co‐bound within the receptor.
Species Differences in Response to Binding Interactions of Bisphenol A and its Analogs with the Modeled Estrogen Receptor 1 and In Vitro Reporter Gene Assay in Human and Zebrafish
Authors: Park Chang Gyun , Singh Nancy , Ryu Chang Seon , Yoon Ju Yong , Esterhuizen Maranda , Kim Young Jun 
Published: July 2022

Abstract
Adverse impacts associated with the interactions of numerous endocrine-disruptor chemicals (EDCs) with estrogen receptor 1 play a pivotal role in reproductive dysfunction. The predictive studies on these interactions thus are crucial in the risk assessment of EDCs but rely heavily on the accuracy of specific protein structure in three dimensions. As the three-dimensional (3D) structure of zebrafish estrogen receptor 1 (zEsr1) is not available, the 3D structure of zEsr1 ligand-binding domain (zEsr1-LBD) was generated using MODELLER and its quality was assessed by the PROCHECK, ERRAT, ProSA, and Verify-3D tools. After the generated model was verified as reliable, bisphenol A and its analogs were docked on the zEsr1-LBD and human estrogen receptor 1 ligand-binding domain (hESR1-LBD) using the Discovery Studio and Autodock Vina programs. The molecular dynamics followed by molecular docking were simulated using the Nanoscale Molecular Dynamics program and compared to those of the in vitro reporter gene assays. Some chemicals were bound with an orientation similar to that of 17β-estradiol in both models and in silico binding energies showed moderate or high correlations with in vitro results (0.33 ≤ r2 ≤ 0.71). Notably, hydrogen bond occupancy during molecular dynamics simulations exhibited a high correlation with in vitro results (r2 ≥ 0.81) in both complexes. These results show that the combined in silico and in vitro approaches is a valuable tool for identifying EDCs in different species, facilitating the assessment of EDC-induced reproductive toxicity. Environ Toxicol Chem 2022;41:2431–2443. © 2022 SETAC
Attribution analysis of the spatiotemporal variation in water balance in a typical semiarid basin in northern China
Authors: Lu Wen , Tang Jialiang , Lu Chunxia , Lu Chuiyu , Jia Yangwen , Sun Qingyan , He Xin , Zhang Xifeng 
Published: July 2022

AbstractClimate change and anthropogenic factors have significantly impacted hydrological regimes, especially in semiarid regions. Using the trend‐free pre‐whitening Mann–Kendall (TFPW‐MK) test and linear regression, trends of precipitation, temperature, runoff, and water balances from different spatiotemporal scales were analysed during the past sixty years in the Upper Yongding River Basin (UYRB). Based on the Choudhury‐Yang equation, the contributions of climate change and human activities to runoff variation were further quantified in five mountainous catchments, and the actual effects of climate change and human activities on the water balance in the whole UYRB were also discussed. The results suggest that the UYRB has become much warmer and drier. The lower annual precipitation and intensity in summer were directly attributed to runoff reductions. Intra‐annual scale analyses of meteorological, hydrological and biological responses helped the comprehensive interpretation of the runoff trends. Human activities, including agricultural irrigation, were the main causes for runoff reduction, especially in the middle and lower reaches, and the contribution of human activities increased gradually in recent decades. The water balance changed drastically temporally, with the precipitation being converted less to runoff and more to evaporated fractions, which was also due to the second order effects of climate change and vegetation improvement. It is suggested that low water‐consumption plant species and the related water‐saving techniques in agriculture and afforestation should be introduced for the sustainable development in the similar regions.