bluuebunny/crossref_metadata_2025 huggingface dataset:
RNA-binding protein complex LIN28/MSI2 enhances cancer stem cell-like properties by modulating Hippo-YAP1 signaling and independently of Let-7
Authors: Zou Hailin , Luo Juan , Guo Yibo , Liu Yuhong , Wang Yun , Deng Liang , Li Peng
Published: January 2022

The RNA binding protein LIN28 directly modulates the stability and translation of target mRNAs independently of Let-7; however, the key downstream targets of LIN28 in this process are largely unknown. Here, we revealed that Hippo signaling effector YAP1 functioned as a key downstream regulator of LIN28 to modulate the cancer stem cell (CSC)-like properties and tumor progressions in triple negative breast cancer (TNBC). LIN28 was overexpressed in BC tissues and cell lines, and significantly correlated with poorer overall survivals in patients. Ectopic LIN28 expression enhanced, while knockdown of LIN28A inhibited the CSC-like properties, cell growth and invasive phenotypes of TNBC cells in vitro and in vivo. Transcriptome analysis demonstrated LIN28 overexpression significantly induced the expressions of YAP1 downstream genes, while reduced the transcripts of YAP1 upstream kinases, such as MST1/2 and LATS1/2, and knockdown of LIN28A exhibited the opposite effects. Furthermore, constitutive activation of YAP1 in LIN28 knockdown TNBC cells could rescue the cell growth and invasive phenotypes in vitro and in vivo. Mechanistically, instead of the dependence of Let-7, LIN28 recruited RNA binding protein MSI2 in a manner dependent on the LIN28 CSD domain and MSI2 RRM domain, to directly induce the mRNA decay of YAP1 upstream kinases, leading to the inhibition of Hippo pathway and activation of YAP1, which eventually gave rise to increased CSC populations, enhanced tumor cell growth and invasive phenotypes. Accordingly, co-upregulations of LIN28 and MSI2 in TNBC tissues were strongly associated with YAP1 protein level and tumor malignance. Taken together, our findings unravel a novel LIN28/MSI2-YAP1 regulatory axis to induce the CSC-like properties, tumor growth and metastasis, independently of Let-7, which may serve as a potential therapeutic strategy for the treatment of a subset of TNBC with LIN28 overexpression.
Aluminum-copper alloy anode materials for high-energy aqueous aluminum batteries
Authors: Ran Qing , Shi Hang , Meng Huan , Zeng Shu-Pei , Wan Wu-Bin , Zhang Wei , Wen Zi , Lang Xing-You , Jiang Qing
Published: January 2022

Aqueous aluminum batteries are promising post-lithium battery technologies for large-scale energy storage applications because of the raw materials abundance, low costs, safety and high theoretical capacity. However, their development is hindered by the unsatisfactory electrochemical behaviour of the Al metal electrode due to the presence of an oxide layer and hydrogen side reaction. To circumvent these issues, we report aluminum-copper alloy lamellar heterostructures as anode active materials. These alloys improve the Al-ion electrochemical reversibility (e.g., achieving dendrite-free Al deposition during stripping/plating cycles) by using periodic galvanic couplings of alternating anodic α-aluminum and cathodic intermetallic Al2Cu nanometric lamellas. In symmetric cell configuration with a low oxygen concentration (i.e., 0.13 mg L−1) aqueous electrolyte solution, the lamella-nanostructured eutectic Al82Cu18 alloy electrode allows Al stripping/plating for 2000 h with an overpotential lower than ±53 mV. When the Al82Cu18 anode is tested in combination with an AlxMnO2 cathode material, the aqueous full cell delivers specific energy of ~670 Wh kg−1 at 100 mA g−1 and an initial discharge capacity of ~400 mAh g−1 at 500 mA g−1 with a capacity retention of 83% after 400 cycles.
Machine-learning-guided descriptor selection for predicting corrosion resistance in multi-principal element alloys
Authors: Roy Ankit , Taufique M. F. N. , Khakurel Hrishabh , Devanathan Ram , Johnson Duane D. , Balasubramanian Ganesh
Published: January 2022

More than $270 billion is spent on combatting corrosion annually in the USA alone. As such, we present a machine-learning (ML) approach to down select corrosion-resistant alloys. Our focus is on a non-traditional class of alloys called multi-principal element alloys (MPEAs). Given the vast search space due to the variety of compositions and descriptors to be considered, and based upon existing corrosion data for MPEAs, we demonstrate descriptor optimization to predict corrosion resistance of any given MPEA. Our ML model with descriptor optimization predicts the corrosion resistance of a given MPEA in the presence of an aqueous environment by down selecting two environmental descriptors (pH of the medium and halide concentration), one chemical composition descriptor (atomic % of element with minimum reduction potential), and two atomic descriptors (difference in lattice constant ($$\Delta {{{\mathrm{a}}}}$$

Δ
a

) and average reduction potential). Our findings show that, while it is possible to down select corrosion-resistant MPEAs by using ML from a large search space, a larger dataset and higher quality data are needed to accurately predict the corrosion rate of MPEAs. This study shows both the promise and the perils of ML when applied to a complex chemical phenomenon like corrosion of alloys.
Squidpy: a scalable framework for spatial omics analysis
Authors: Palla Giovanni , Spitzer Hannah , Klein Michal , Fischer David , Schaar Anna Christina , Kuemmerle Louis Benedikt , Rybakov Sergei , Ibarra Ignacio L. , Holmberg Olle , Virshup Isaac , Lotfollahi Mohammad , Richter Sabrina , Theis Fabian J.
Published: January 2022

Spatial omics data are advancing the study of tissue organization and cellular communication at an unprecedented scale. Flexible tools are required to store, integrate and visualize the large diversity of spatial omics data. Here, we present Squidpy, a Python framework that brings together tools from omics and image analysis to enable scalable description of spatial molecular data, such as transcriptome or multivariate proteins. Squidpy provides efficient infrastructure and numerous analysis methods that allow to efficiently store, manipulate and interactively visualize spatial omics data. Squidpy is extensible and can be interfaced with a variety of already existing libraries for the scalable analysis of spatial omics data.
Dataset of human intracranial recordings during famous landmark identification
Authors: Woolnough Oscar , Kadipasaoglu Cihan M. , Conner Christopher R. , Forseth Kiefer J. , Rollo Patrick S. , Rollo Matthew J. , Baboyan Vatche G. , Tandon Nitin
Published: January 2022

For most people, recalling information about familiar items in a visual scene is an effortless task, but it is one that depends on coordinated interactions of multiple, distributed neural components. We leveraged the high spatiotemporal resolution of direct intracranial recordings to better delineate the network dynamics underpinning visual scene recognition. We present a dataset of recordings from a large cohort of humans while they identified images of famous landmarks (50 individuals, 52 recording sessions, 6,775 electrodes, 6,541 trials). This dataset contains local field potential recordings derived from subdural and penetrating electrodes covering broad areas of cortex across both hemispheres. We provide this pre-processed data with behavioural metrics (correct/incorrect, response times) and electrode localisation in a population-normalised cortical surface space. This rich dataset will allow further investigation into the spatiotemporal progression of multiple neural processes underlying visual processing, scene recognition and cued memory recall.
gga-miRNOME, a microRNA-sequencing dataset from chick embryonic tissues
Authors: Duarte Isabel , Carraco Gil , de Azevedo Nayara T. D. , Benes Vladimir , Andrade Raquel P.
Published: January 2022

MicroRNAs (miRNAs) are small non-coding RNA molecules, with sizes ranging from 18 to 25 nucleotides, which are key players in gene expression regulation. These molecules play an important role in fine-tuning early vertebrate embryo development. However, there are scarce publicly available miRNA datasets from non-mammal embryos, such as the chicken (Gallus gallus), which is a classical model system to study vertebrate embryogenesis. Here, we performed microRNA-sequencing to characterize the early stages of trunk and limb development in the chick embryo. For this, we profiled three chick embryonic tissues, namely, Undetermined Presomitic Mesoderm (PSM_U), Determined Presomitic Mesoderm (PSM_D) and Forelimb Distal Cyclic Domain (DCD). We identified 926 known miRNAs, and 1,141 novel candidate miRNAs, which nearly duplicates the number ofGallus gallusentries in the miRBase database. These data will greatly benefit the avian research community, particularly by highlighting new miRNAs potentially involved in the regulation of early vertebrate embryo development, that can be prioritized for further experimental testing.
Portocaval shunt can optimize transhepatic flow following extended hepatectomy: a short-term study in a porcine model
Authors: Golriz Mohammad , Majlesara Ali , Khajeh Elias , Rezaei Nahid , Saffari Arash , Arwin Jalal , Hafezi Mohammadreza , El Sakka Saroa , Abbasi Sepehr , Emami Golnaz , Ramouz Ali , Mehrabi Arianeb
Published: January 2022

The aim of this study was to evaluate whether the portocaval shunt (PCS) corrects these unwanted changes in transhepatic flow after extended hepatectomy (EH). Forty female Landrace pigs were divided into two main groups: (A) EH (75%) and (B) no EH. Group A was divided into 3 subgroups: (A1) EH without PCS; (A2) EH with side-to-side PCS; and (A3) EH with end-to-side PCS. Group B was divided into 2 subgroups: (B1) side-to-side PCS and (B2) end-to-side PCS. HAF, PVF, and PVP were measured in each animal before and after the surgical procedure. EH increased the PVF/100 g (173%, p < 0.001) and PVP (68%, p < 0.001) but reduced the HAF/100 g (22%, p = 0.819). Following EH, side-to-side PCS reduced the increased PVF (78%, p < 0.001) and PVP (38%, p = 0.001). Without EH, side-to-side PCS reduced the PVF/100 g (68%, p < 0.001) and PVP (12%, p = 0.237). PVP was reduced by end-to-side PCS following EH by 48% (p < 0.001) and without EH by 21% (p = 0.075). PCS can decrease and correct the elevated PVP and PVF/100 g after EH to close to the normal values prior to resection. The decreased HAF/100 g in the remnant liver following EH is increased and corrected through PCS.
Ephaptic entrainment in hybrid neuronal model
Authors: Cunha Gabriel Moreno , Corso Gilberto , Miranda José Garcia Vivas , Dos Santos Lima Gustavo Zampier
Published: January 2022

In recent decades, there has been a growing interest in the impact of electric fields generated in the brain. Transmembrane ionic currents originate electric fields in the extracellular space and are capable of affecting nearby neurons, a phenomenon called ephaptic neuronal communication. In the present work, the Quadratic Integrated-and-Fire model (QIF-E) underwent an adjustment/improvement to include the ephaptic entrainment behavior between neurons and electric fields. Indeed, the aim of our study is to validate the QIF-E model, which is a model to estimate the influence of electric fields on neurons. For this purpose, we evaluated whether the main properties observed in an experiment by Anastassiou et al. (Nat Neurosci 14:217–223, 2011), which analyzed the effect of an electric field on cortical pyramidal neurons, are reproduced with the QIF-E model. In this way, the analysis tools are employed according to the neuronal activity regime: (i) for the subthreshold regime, the circular statistic is used to describe the phase differences between the input stimulus signal (electrode) and the modeled membrane response; (ii) in the suprathreshold regime, the Population Vector and the Spike Field Coherence are used to estimate phase preferences and the entrainment intensity between the input stimulus and Action Potentials. The results observed are (i) in the subthreshold regime the values of the phase differences change with distinct frequencies of the input stimulus; (ii) in the supra-threshold regime the preferential phase of Action Potentials changes for different frequencies. In addition, we explore other parameters of the model, such as noise and membrane characteristic-time, in order to understand different types of neurons and extracellular environment related to ephaptic communication. Such results are consistent with results observed in empirical experiments based on ephaptic phenomenon. In addition, the QIF-E model allows further studies on the physiological importance of ephaptic communication in the brain, and its simplicity may open a door to simulate the ephaptic response in neuronal networks and assess the impact of ephaptic communication in such scenarios.
Inferring causal relations from observational long-term carbon and water fluxes records
Authors: Díaz Emiliano , Adsuara Jose E. , Martínez Álvaro Moreno , Piles María , Camps-Valls Gustau
Published: January 2022

Land, atmosphere and climate interact constantly and at different spatial and temporal scales. In this paper we rely on causal discovery methods to infer spatial patterns of causal relations between several key variables of the carbon and water cycles: gross primary productivity, latent heat energy flux for evaporation, surface air temperature, precipitation, soil moisture and radiation. We introduce a methodology based on the convergent cross-mapping (CCM) technique. Despite its good performance in general, CCM is sensitive to (even moderate) noise levels and hyper-parameter selection. We present a robust CCM (RCCM) that relies on temporal bootstrapping decision scores and the derivation of more stringent cross-map skill scores. The RCCM method is combined with the information-geometric causal inference (IGCI) method to address the problem of strong and instantaneous variable coupling, another important and long-standing issue of CCM. The proposed methodology allows to derive spatially explicit global maps of causal relations between the involved variables and retrieve the underlying complexity of the interactions. Results are generally consistent with reported patterns and process understanding, and constitute a new way to quantify and understand carbon and water fluxes interactions.
Chemotherapy response prediction with diffuser elapser network
Authors: Koyuncu Batuhan , Melek Ahmet , Yilmaz Defne , Tuzer Mert , Unlu Mehmet Burcin
Published: January 2022

In solid tumors, elevated fluid pressure and inadequate blood perfusion resulting from unbalanced angiogenesis are the prominent reasons for the ineffective drug delivery inside tumors. To normalize the heterogeneous and tortuous tumor vessel structure, antiangiogenic treatment is an effective approach. Additionally, the combined therapy of antiangiogenic agents and chemotherapy drugs has shown promising effects on enhanced drug delivery. However, the need to find the appropriate scheduling and dosages of the combination therapy is one of the main problems in anticancer therapy. Our study aims to generate a realistic response to the treatment schedule, making it possible for future works to use these patient-specific responses to decide on the optimal starting time and dosages of cytotoxic drug treatment. Our dataset is based on our previous in-silico model with a framework for the tumor microenvironment, consisting of a tumor layer, vasculature network, interstitial fluid pressure, and drug diffusion maps. In this regard, the chemotherapy response prediction problem is discussed in the study, putting forth a proof of concept for deep learning models to capture the tumor growth and drug response behaviors simultaneously. The proposed model utilizes multiple convolutional neural network submodels to predict future tumor microenvironment maps considering the effects of ongoing treatment. Since the model has the task of predicting future tumor microenvironment maps, we use two image quality evaluation metrics, which are structural similarity and peak signal-to-noise ratio, to evaluate model performance. We track tumor cell density values of ground truth and predicted tumor microenvironments. The model predicts tumor microenvironment maps seven days ahead with the average structural similarity score of 0.973 and the average peak signal ratio of 35.41 in the test set. It also predicts tumor cell density at the end day of 7 with the mean absolute percentage error of $$2.292\pm 1.820$$

2.292
±
1.820

.
Effect of head motion-induced artefacts on the reliability of deep learning-based whole-brain segmentation
Authors: Kemenczky Péter , Vakli Pál , Somogyi Eszter , Homolya István , Hermann Petra , Gál Viktor , Vidnyánszky Zoltán
Published: January 2022

Due to their robustness and speed, recently developed deep learning-based methods have the potential to provide a faster and hence more scalable alternative to more conventional neuroimaging analysis pipelines in terms of whole-brain segmentation based on magnetic resonance (MR) images. These methods were also shown to have higher test–retest reliability, raising the possibility that they could also exhibit superior head motion tolerance. We investigated this by comparing the effect of head motion-induced artifacts in structural MR images on the consistency of segmentation performed by FreeSurfer and recently developed deep learning-based methods to a similar extent. We used state-of-the art neural network models (FastSurferCNN and Kwyk) and developed a new whole-brain segmentation pipeline (ReSeg) to examine whether reliability depends on choice of deep learning method. Structural MRI scans were collected from 110 participants under rest and active head motion and were evaluated for image quality by radiologists. Compared to FreeSurfer, deep learning-based methods provided more consistent segmentations across different levels of image quality, suggesting that they also have the advantage of providing more reliable whole-brain segmentations of MR images corrupted by motion-induced artifacts, and provide evidence for their practical applicability in the study of brain structural alterations in health and disease.
Alternative female and male developmental trajectories in the dynamic balance of human visual perception
Authors: Ziman Gergő , Aleshin Stepan , Unoka Zsolt , Braun Jochen , Kovács Ilona
Published: January 2022

The numerous multistable phenomena in vision, hearing and touch attest that the inner workings of perception are prone to instability. We investigated a visual example—binocular rivalry—with an accurate no-report paradigm, and uncovered developmental and maturational lifespan trajectories that were specific for age and sex. To interpret these trajectories, we hypothesized that conflicting objectives of visual perception—such asstabilityof appearance,sensitivityto visual detail, andexplorationof fundamental alternatives—change in relative importance over the lifespan. Computational modelling of our empirical results allowed us to estimate this putative development of stability, sensitivity, and exploration over the lifespan. Our results confirmed prior findings of developmental psychology and appear to quantify important aspects of neurocognitive phenotype. Additionally, we report atypical function of binocular rivalry in autism spectrum disorder and borderline personality disorder. Our computational approach offers new ways of quantifying neurocognitive phenotypes both in development and in dysfunction.
Relationship between molar incisor hypomineralization, intrapartium medication and illnesses in the first year of life
Authors: Acosta Emilia , Cortes Olga , Guzman Sonia , Catala Montserrat , Lorente Monica , Arense Julian Jesus
Published: January 2022

Molar incisor hypomineralization (MIH) affects the first permanent molars and permanent incisors whose formative embryological process develops around birth and the first year of life. This study’s main objective is to assess the relationship between MIH, on the one hand, with the administration during childbirth of epidural bupivacaine, intramuscular meperidine with haloperidol, synthetic intravenous oxytocin, and prostaglandins such as dinoprostone vaginally, and on the other hand, with suffered pathologies during the first year of life. Cross-sectional retrospective study was carried out on 111 children who attended dental check-ups. Oral examination was carried out to determine MIH involvement. Data on the administration of medications during delivery and the illnesses suffered by the children in the first year of life were taken from the hospital records. Significant relationship with Pearson's chi-square was found between the presence of MIH and the administration of meperidine with haloperidol intramuscularly and the vaginal administration of dinoprostone during labour. Also in children who have suffered serious infections and those who have received antibiotics in early childhood. In recent years there has been a growing trend in many countries to medicalize childbirth even above what the World Health Organization recommends.
Some of the drugs used in these protocols could be involved in the appearance of dental mineralization alterations of the MIH type and this would help to explain the increase in its prevalence.
Automated procedure to assess pup retrieval in laboratory mice
Authors: Winters Carmen , Gorssen Wim , Ossorio-Salazar Victoria A. , Nilsson Simon , Golden Sam , D’Hooge Rudi
Published: January 2022

All mammalian mothers form some sort of caring bond with their infants that is crucial to the development of their offspring. The Pup Retrieval Test (PRT) is the leading procedure to assess pup-directed maternal care in laboratory rodents, used in a wide range of basic and preclinical research applications. Most PRT protocols require manual scoring, which is prone to bias and spatial and temporal inaccuracies. This study proposes a novel procedure using machine learning algorithms to enable reliable assessment of PRT performance. Automated tracking of a dam and one pup was established in DeepLabCut and was combined with automated behavioral classification of “maternal approach”, “carrying” and “digging” in Simple Behavioral Analysis (SimBA). Our automated procedure estimated retrieval success with an accuracy of 86.7%, whereas accuracies of “approach”, “carry” and “digging” were estimated at respectively 99.3%, 98.6% and 85.0%. We provide an open-source, step-by-step protocol for automated PRT assessment, which aims to increase reproducibility and reliability, and can be easily shared and distributed.
The protective effect of licochalcone A against inflammation injury of primary dairy cow claw dermal cells induced by lipopolysaccharide
Authors: Tian Mengyue , Li Nan , Liu Ruonan , Li Ke , Du Jinliang , Zou Dongmin , Ma Yuzhong
Published: January 2022

Laminitis is one of the most important and intractable diseases in dairy cows, which can lead to enormous economic losses. Although many scholars have conducted a large number of studies on laminitis, the therapeutic test of medicinal plants in vitro is really rare. Licochalcone A is proved to possess anti-inflammatory and anti-oxidant properties. But the effect of licochalcone A on LPS-induced inflammatory claw dermal cells has not been discovered yet. In this study, the primary dairy cow claw dermal cells were treated with gradient concentrations of licochalcone A (1, 5, 10 µg/mL) in the presence of 10 µg/mL lipopolysaccharides (LPS). The results indicated that licochalcone A reduced the concentrations of inflammation mediators (TNF-α, IL-1β and IL-6), increased the activity of SOD, reduced the levels of MDA and ROS, downregulated the mRNA expressions of TLR4 and MyD88, suppressed the protein levels of p-IκBα and p-p65, and upregulated the protein expression of PPARγ. In summary, licochalcone A protected dairy cow claw dermal cells against LPS-induced inflammatory response and oxidative stress through the regulation of TLR4/MyD88/NF-κB and PPARγ signaling pathways.
Synthesis and performance evaluation of adsorbents derived from sewage sludge blended with waste coal for nitrate and methyl red removal
Authors: Masengo John Longo , Mulopo Jean
Published: January 2022

Low-cost adsorbents were synthesized using two types of sewage sludge: D, which was obtained during the dissolved air flotation stage, and S, which was a mixture of primary and secondary sludge from the digestion and dewatering stages. The sewage sludge was mixed with waste coal before being activated with potassium hydroxide (KOH) and oxidized with ammonium persulfate (APS). The nitrate and methyl red removal capacities of the synthesized adsorbents were evaluated and compared to those of industrial activated charcoal. The oxidation surface area of adsorbents derived from sludge S shrank by six fold after modification i.e., from 281.72 (unoxidized) to 46.573 m2/g for the oxidized adsorbent with a solution of 2M ammonium peroxydisulfate, while those derived from D only varied narrowly from 312.72 to 282.22 m2/g, but surface modification had no effect on inorganic composition in either case. The adsorption of nitrate and methyl red (MR) was performed in batch mode, and the removal processes followed the pseudo second order kinetic model and the Langmuir isotherm fairly well. The adsorption capacities of nitrate and MR were higher at pH = 2 and pH = 4, respectively.
Associations of neurotransmitters and the gut microbiome with emotional distress in mixed type of irritable bowel syndrome
Authors: Barandouzi Zahra A. , Lee Joochul , del Carmen Rosas Maria , Chen Jie , Henderson Wendy A. , Starkweather Angela R. , Cong Xiaomei S.
Published: January 2022

Evidence highlights the comorbidity between emotional distress and irritable bowel syndrome (IBS) through the gut-brain axis. However, the underlying mechanism is largely unknown. Thus, the present study aimed to evaluate the associations among neurotransmitter levels and the gut microbiome profiles in persons with IBS and emotional distress. In this nested case-controlled study, emotional symptoms, including anxiety and depressive symptoms, were evaluated in 40 persons with IBS and 20 healthy controls (HC). Plasma neurotransmitters levels (serotonin and norepinephrine) and the gut microbiome profile of the collected fecal samples were examined. Emotional distress and microbiome profile were significantly different between IBS and HC groups. Lower but not significant neurotransmitters’ levels (serotonin and norepinephrine) were observed in the IBS group compared to the HC. A negative correlation was found between norepinephrine levels and alpha diversity (Shannon and Simpson indices) in the IBS group. Moreover, serotonin levels were positively associated with the abundance of Proteobacteria, and norepinephrine were positively correlated with Bacteroidetes, but negatively associated with Firmicutes phylum. The present study demonstrated alteration in the gut microbiome between persons with IBS and emotional distress compared to HC. The correlations between plasma neurotransmitters and the gut microbiome suggest that the gut microbiome may impact the regulation of neurotransmitters.
Elution profile of cationic and anionic adsorbate from exhausted adsorbent using solvent desorption
Authors: Patel Himanshu
Published: January 2022

Present invention involves to study the elution profile of anionic and cationic compounds from exhausted adsorbents using various eluents. Batch elution studies of anionic components like Congo Red dye and Carbonate ion; and cationic compounds such as Methylene blue dye and Cadmium metal from previously used naturally prepared adsorbents i.e. Gulmohar (Delonix regia) leaf powder—GLP; and Neem (Azadirachta indica) leaf powder—NLP and their derivatives were conducted. Different eluents used for batch study were various acids and alkaline solution having various concentration and solvents having different functional groups in seven sorption–desorption cycles. The batch data were accessed by kinetic models (Pseudo First-, Pseudo Second-order, Intra-particle and Elovic equation). Column elution experiments of Congo red and Cadmium from NLP and activated charcoal from NLP (AC-NLP) respectively was performed using selected eluent. Sorption and elution process plots and parameters and life cycle plots for seven sorption–desorption cycles were evaluated and discussed. From desorption efficiencies, it revealed that desorption exploration is predominately depends upon pH factor.
Establishing long-term nitrogen response of global cereals to assess sustainable fertilizer rates
Authors: van Grinsven Hans J. M. , Ebanyat Peter , Glendining Margaret , Gu Baojing , Hijbeek Renske , Lam Shu Kee , Lassaletta Luis , Mueller Nathaniel D. , Pacheco Felipe S. , Quemada Miguel , Bruulsema Tom W. , Jacobsen Brian H. , ten Berge Hein F. M.
Published: January 2022

Insight into the response of cereal yields to nitrogen fertilizer is fundamental to improving nutrient management and policies to sustain economic crop benefits and food sufficiency with minimum nitrogen pollution. Here we propose a new method to assess long-term (LT) regional sustainable nitrogen inputs. The core is a novel scaled response function between normalized yield and total net nitrogen input. The function was derived from 25 LT field trials for wheat, maize and barley in Europe, Asia and North America and is fitted by a second-order polynomial (R2 = 0.82). Using response functions derived from common short-term field trials, with soil nitrogen not in steady state, gives the risks of soil nitrogen depletion or nitrogen pollution. The scaled LT curve implies that the total nitrogen input required to attain the maximum yield is independent of this maximum yield as postulated by Mitscherlich in 1924. This unique curve was incorporated into a simple economic model with valuation of externalities of nitrogen surplus as a function of regional per-capita gross domestic product. The resulting LT sustainable nitrogen inputs range from 150 to 200 kgN ha−1 and this interval narrows with increasing yield potential and decreasing gross domestic product. The adoption of LT response curves and external costs in cereals may have important implications for policies and application ceilings for nitrogen use in regional and global agriculture and ultimately the global distribution of cereal production.
Introduction and Historical Overview of Drug Repurposing Opportunities
Authors: Pushpakom S.
Published: January 2022

Despite increasing investments and an improved understanding of disease, the pharmaceutical industry has failed to translate these into credible therapeutic outputs. This has resulted in a need for innovative approaches like drug repurposing to treat both common and rare diseases. Some of the earliest examples of repurposing relied on serendipity and retrospective clinical experience, leading to the successful repurposing of previously failed drugs such as thalidomide and sildenafil in multiple disease conditions. However, modern repurposing approaches tap into an ever-increasing wealth of drug- and disease-related data, computationally driven hypothesis generation and high throughput screening methods for the identification of newer uses for existing drugs. This book discusses some of the most widely used approaches in drug repurposing and the major stakeholders involved; it also highlights various challenges and suggests innovative solutions to take forward.
Preclinical. A Repurposed Novel Lyn Kinase Activator, MLR-1023, is a Model Example of Pharmacological Pleiotropy
Authors: Reaume Andrew G. , Lipinski Christopher A.
Published: January 2022

The drug discovery and development process is notoriously wrought with a high failure rate. A key contributor to this phenomenon is our significantly incomplete understanding of the biological systems that we are manipulating. We propose that an element of this lack of understanding is the degree to which the therapeutic targets that are modulated by drugs that we work with are involved in more biology, and thereby more therapeutic potential, than most investigators appreciate. This is reflected in the high rate at which drugs are used for indications other than the ones for which they were originally developed. We have coined this phenomenon of multi-therapeutic application for a single drug, pharmacological pleiotropy. MLR-1023, with its activation of Lyn kinase, provides an excellent illustration of pharmacological pleiotropy. Here we provide several examples detailed with scientific understanding across diverse therapeutic space, animal model validation in every case, and with at least two instances of clinical validation. The story also serves as a good example of the fact that there is much more to successful drug discovery and development beyond accomplishing the already arduous task of clinically proving that a drug is safe, well tolerated, and effective for the intended indication.
Future Perspectives in Drug Repurposing
Authors: Cavalla David
Published: January 2022

Drug repurposing offers a more efficient route to medicinal innovation than conventional new molecular entity research, and proposals for repurposing projects can come from in silico algorithms, pharmacological experimentation, clinical serendipity or retrospective analysis of human data. These approaches offer a much larger number of hypotheses for validation than can be resourced, and rigorous multidisciplinary prioritisation is required. The recent COVID-19 pandemic has highlighted the potential for the approach, which has produced three clinically effective treatments in under a year, including two regulatory approvals for emergency use, and one drug with demonstrated efficacy against mortality. Challenges remain in how to provide additional commercial incentives for drug companies to support late-stage development of repurposing projects and fully realise its healthcare potential.
Redox chemistry-enabled stepwise surface dual nanoparticle engineering of 2D MXenes for tumor-sensitive T1 and T2 MRI-guided photonic breast-cancer hyperthermia in the NIR-II biowindow
Authors: Liu Zhuang , Zhao Menglong , Yu Luodan , Peng Weijun , Chen Yu , Zhang Shengjian
Published: January 2022

The 2D Nb2C MXene-based tumor microenvironment (TME) stimuli-responsive theranostic nanoplatform has been successfully demonstrated for dual-modality T1&T2 MR imaging-guided breast-cancer photothermal ablation.
Bicyclic (alkyl)(amino)carbene (BICAAC) as a metal-free catalyst for reduction of nitriles to amines
Authors: Gautam Nimisha , Logdi Ratan , Sreejyothi P.  , Rajendran N. M. , Tiwari Ashwani K. , Mandal Swadhin K.
Published: January 2022

BICAAC is reported as a metal-free catalyst for the reduction of various nitriles to primary amines in the presence of pinacolborane. The B–H addition product of BICAAC plays a key catalytic role in this transformation.
Brønsted base-catalyzed imino-ene-type allylation reactions of simple alkenes as unactivated allyl compounds
Authors: Yamashita Yasuhiro , Sato Io , Fukuyama Ryota , Kobayashi Shū
Published: January 2022

Catalytic imino-ene-type allylation reactions of unactivated allyl compounds such as propylene were achieved. In the presence of a catalytic amount of a strongly basic K- or NaOtBu-LiTMP mixed system, the desired reactions proceeded smoothly.
Radical modulated regioselective difunctionalization of vinyl enynes: tunable access to naphthalen-1(2H)-ones and allenic alcohols
Authors: Xie Xiao-Yu , Xu Yun-Fang , Li Yang , Wang Xiao-Dong , Zhu Jie , Wu Lei
Published: January 2022

A novel and efficient radical-modulated difunctionalization of vinyl enynes has been disclosed using TEMPO as a radical regulator.
H-Spill storage to maximize the catalytic performances of Pd-based bimetals@Ti3C2Tx MXenes in selective semihydrogenations
Authors: Zhao Jing , Zhang Yanzhuo , Zhang Hucheng , Wang Haiyan , Wang Jianji
Published: January 2022

Based on thermodynamics of spillover hydrogen storage in Pd-based bimetals@Ti3C2Tx, we report that the debatable topic on catalytic activity and selectivity during hydrogen spillover can be settled through determining adsorption enthalpies of spilled H species.
Insights into the gold(i)-catalyzed intermolecular annulations of alkynes with N-allenamides: a mechanistic DFT study
Authors: Sun Qing , Deng Tian-Yu , Chen Jia-Jie , Liu Jia-Yi , Lu Xin , Zhang Zhi-Xia , Li Jin-Heng
Published: January 2022

The Au(i)-catalyzed intermolecular annulation of 2-(1-alkynyl)-2-alken-1-one 1a with N-allenamide 2a is driven by the higher reactivity of the gold all-carbon 1,3-dipole species A than the gold allylic carbocation B, rather than the easier access to A.
Impact of composition and structural parameters on the catalytic activity of MFI type titanosilicalites
Authors: Kuz'micheva Galina , Chernyshev Vladimir , Kravchenko Galina , Pirutko Larisa , Khramov Evgeny , Bruk Lev , Pastukhova Zhanna , Kustov Aleksander , Kustov Leonid , Markova Ekaterina
Published: January 2022

New titanosilicalites (MFI type; Si/Ti = 73.5) have been synthesized with catalytic properties (allyl chloride epoxidation, nitrous oxide decomposition and propane conversion).
A new type of phosphate-based phosphor Na3CsMg7(PO4)6:Eu2+/Mn2+with high quantum efficiency and high thermostability
Authors: Shi Lin-Ying , Zhao Dan , Zhang Rui-Juan , Zhu Shuang-Yin , Yu Meng-Han
Published: January 2022

A new type of blue phosphor NCMP:xEu2+ was developed with high quantum efficiency and high thermostability.
Effects of polystyrene nanoplastics on the bioaccumulation, distribution and parental transfer of ethylhexyl salicylate
Authors: Zhou Ranran , Lu Guanghua , Yan Zhenhua , Jiang Runren , Sun Yu , Zhang Peng
Published: January 2022

In this study, the accumulation and distribution of ethylhexyl salicylate (EHS) and polystyrene nanoplastics (PS-NPs) in parental zebrafish (Danio rerio) and offspring and the effects of PS-NPs on EHS bioavailability were investigated.
Improved stability of liposome-stabilized emulsions as a co-encapsulation delivery system for vitamin B2, vitamin E and β-carotene
Authors: Sun Yue , Tang Wenting , Pu Chuanfen , Li Risheng , Sun Qingjie , Wang Hongcai
Published: January 2022

Liposomes as interfacial stabilizers for O/W emulsions to co-encapsulate vitamin B2, vitamin E and β-carotene.
Inverse photochromism in viologen–tetraarylborate ion-pair complexes: optical write/microwave erase switching in polymer matrices
Authors: Santos Willy G. , Budkina Darya S. , da Costa Pedro F. G. M. , R. Cardoso Daniel , Tarnovsky Alexander N. , Forbes Malcolm D. E.
Published: January 2022

The spin dynamics of radical pairs from ion-pair complexes between viologen and tetraarylborate compounds have been investigated in the presence of microwave (μw) radiation, using steady-state electron paramagnetic resonance to follow the radical pair dynamics.
Excellent microwave absorbing performance of biomass-derived activated carbon decorated with in situ-grown CoFe2O4 nanoparticles
Authors: Negi Praveen , Joshi Sanjeev Kumar , Baskey Himangshu Bhusan , Kumar Sumit , Mishra Ashish Kumar , Kumar Ashavani
Published: January 2022

In this study, in situ-grown cobalt ferrite (CoFe2O4, CF) nanoparticles on waste biomass-derived porous activated carbon (AC) were grown via a facile hydrothermal technique to develop a CF/AC nanocomposite.
Hybridly double-crosslinked carbon nanotube networks with combined strength and toughness via cooperative energy dissipation
Authors: Yu Jingui , Zhai Chenxi , Wang Mingchao , Cai Zhuangli , Yeo Jingjie , Zhang Qiaoxin , Zhao Changying , Lin Shangchao
Published: January 2022

It remains challenging to achieve both strength and toughness in network materials via crosslinking. The hybridly double-crosslinked carbon nanotube networks designed here nicely achieve cooperative energy dissipation with minimal structural damage.
Advanced metal and carbon nanostructures for medical, drug delivery and bio-imaging applications
Authors: Kumar Neeraj , Chamoli Pankaj , Misra Mrinmoy , Manoj M. K. , Sharma Ashutosh
Published: January 2022

This article overviews the recent trends of various types of metallic, noble, magnetic and carbon nanomaterials (carbon nanotubes, graphene, nanodiamonds, fullerene and their derivatives) specific to the drug delivery and bio-imaging fields.
The mechanism and origin of selectivities for NHC-catalyzed synthesis of axially chiral benzothiophene/benzofuran-fused biaryls
Authors: Zhang Jiaming , Qiao Qinyu , Wu Zhoujie , Pang Zhou , Shi Qianqian , Wang Yanyan , Qiao Yan , Wei Donghui
Published: January 2022

DFT calculations were performed to investigate the actual mechanism of organocatalytic intermolecular [2 + 4] cyclization for the synthesis of axially chiral benzothiophene-fused biaryls using enal and 2-benzyl-benzothiophene-3-carbaldehyde.
MWW-type zeolite nanostructures for a one-pot three-component Prins–Friedel–Crafts reaction
Authors: Barakov Roman , Shcherban Nataliya , Petrov Oleg , Lang Jan , Shamzhy Mariya , Opanasenko Maksym , Čejka Jiří
Published: January 2022

The one-pot Prins–Friedel–Crafts reaction of aldehydes, a homoallylic alcohol and aromatics catalyzed by large-pore zeolites is an attractive environmentally friendly route towards valuable heterocyclic compounds containing a 4-aryltetrahydropyran moiety.
DNA aptamer-based dual-responsive nanoplatform for targeted MRI and combination therapy for cancer
Authors: Zhao Mingming , Song Xiaoxi , Lu Jiahui , Liu Siwen , Sha Xuan , Wang Qi , Cao Xu , Xu Kai , Li Jingjing
Published: January 2022

A glutathione (GSH) and adenosine-5′-triphosphate (ATP) dual-sensitive nanoplatform was designed for controlled drug release and activatable MRI of tumors based on DNA aptamer and manganese dioxide (MnO2) nanosheets.
Proton reduction by a bimetallic zinc selenolate electrocatalyst
Authors: Upadhyay Aditya , Saurav K. V. , Varghese Evelin Lilly , Hodage Ananda S. , Paul Amit , Awasthi Mahendra Kumar , Singh Sanjay Kumar , Kumar Sangit
Published: January 2022

We report the synthesis and structural characterization of a bimetallic zinc selenolate complex consisting of a redox silent zinc metal ion and a trifunctional ligand that electrocatalyzes the reduction of protons into hydrogen gas.
Spherical Co3S4 grown directly on Ni–Fe sulfides as a porous nanoplate array on FeNi3 foam: a highly efficient and durable bifunctional catalyst for overall water splitting
Authors: Shen Jun , Li Qin , Zhang Wenxiu , Cai Zhenyu , Cui Liang , Liu Xiupin , Liu Jingquan
Published: January 2022

Spherical Co3S4 grown directly on Ni–Fe sulfides as porous nanoplate array on FeNi3 foam: a highly efficient and durable bifunctional catalyst for overall water splitting.
Bimetallic MoNi/WNi nanoalloys for ultra-sensitive wearable temperature sensors
Authors: Gu Yuefeng , Hao Junyang , Wu Tiancheng , Zhang Zhigang , Zhang Zhaoxi , Li Qiuhong
Published: January 2022

A bimetallic MoNi/WNi nanoalloy is used to fabricate an ultra-sensitive temperature sensor with a high constant of thermistor B (10 890 K near room temperature) capable of dynamic respiratory monitoring and operating under high humidity (>95%) conditions.
Antimicrobial two-dimensional covalent organic nanosheets (2D-CONs) for the fast and highly efficient capture and recovery of phosphate ions from water
Authors: Dey Subhasis , Das Sribash , Patel Anjali , Raj K. Vipin , Vanka Kumar , Manna Debasis
Published: January 2022

The retrieval of depleting resources from wastewater could help resolve the mounting demands for resources in our society.
Construction of DNA ligase-mimicking nanozymes via molecular imprinting
Authors: He Xinpei , Luo Qi , Guo Zhanchen , Li Ying , Liu Zhen
Published: January 2022

A strategy called affinity gathering-enhanced coupling and thermal cycling amplification is reported for designing enzyme-mimicking molecularly imprinted polymers. It is verified with mesoporous silica nanoparticles capable of ligating short ssDNA.
Intermolecular TADF: bulk and interface exciplexes
Authors: Gu Jiannan , Tang Zhenyu , Guo Haoqing , Chen Ye , Xiao Jing , Chen Zhijian , Xiao Lixin
Published: January 2022

Intermolecular TADF including bulk and interface exciplexes, can be used as emitters to achieve high efficiency, and also as hosts to extend the device lifetime by reducing the triplet exciton concentration and improving charge balance.
A deep blue thermally activated delayed fluorescence emitter: balance between charge transfer and color purity
Authors: Sk Bahadur , Ravindran Ezhakudiyan , Deori Upasana , Yadav Nisha , Nanda Gyana Prakash , Rajamalli Pachaiyappan
Published: January 2022

A TADF emitter exhibiting high OLED device performance of 25% and narrow emission (FWHM = 58 nm) in the deep blue region (λem = 458 nm, CIE = 0.14, 0.13) due to balanced charge transfer interactions and locked molecular geometry.
Ultrasensitive photoluminescence modification of the Eu3+ ion based on light tuning of the surface potential of the Bi3O4Cl layered semiconductor and application in facile UV light detectors
Authors: Hu Rui , Li Yongjin , Yin Zhaoyi , Wang Tianhui , Qiu Jianbei , Yang Zhengwen , Song Zhiguo
Published: January 2022

Combining rare earth (RE) luminescent ions with various types of host materials has proved to be an effective strategy to achieve meliorative or additional optical properties of RE-doped materials.
A new strategy: fermi level control to realize 3D pyramidal NiCo-LDH/ReS2/n-PSi as a high-performance photoanode for the oxygen evolution reaction
Authors: Zhao Yingzhi , Song Weiming , Li Zhiyong , Zhang Zhang , Zhou Guofu
Published: January 2022

ReS2 nanosheets have been grown on n-type Si substrate as photoanode for OER. By introducing pyramid Si and NiCo-LDH co-catalyst, the photocurrent of NiCo-LDH/ReS2/n-PSi was boosted from 0,31 mA cm−2 of ReS2/n-Si to 1.74 mA cm−2.
Epitaxial growth of aligned MgO nanowire arrays on a single crystalline substrate
Authors: Min Yunxiao , Yan Tao , Lee Chun-Yu , Miao Yu , Chen Chenlong , Luo Min , Ye Ning
Published: January 2022

MgO nanostructures with different morphologies were fabricated by regulating the composition of raw materials, using the chemical vapor deposition method with gold as a catalyst.
FRET-based dual-labeled oligonucleotide probes detect target DNA by probing a minor groove environment
Authors: Koboku Shoutoku , Tsukada Takumi , Oku Yurino , Kobayashi Saika , Saito Yoshio
Published: January 2022

Newly developed FRET-based oligodeoxynucleotide (ODN) probes detect target DNA by probing the environmental change at the minor groove.
Correction: End-functionalized polymers by controlled/living radical polymerizations: synthesis and applications
Authors: Zhou Di , Zhu Liang-Wei , Wu Bai-Heng , Xu Zhi-Kang , Wan Ling-Shu
Published: January 2022

Correction for ‘End-functionalized polymers by controlled/living radical polymerizations: synthesis and applications’ by Di Zhou et al., Polym. Chem., 2022, 13, 300–358, DOI: 10.1039/D1PY01252E.
Correction: Engineering an adhesive based on photosensitive polymer hydrogels and silver nanoparticles for wound healing
Authors: Tang Qinqing , Chen Canwen , Jiang Yungang , Huang Jinjian , Liu Ye , Nthumba Peter M. , Gu Guosheng , Wu Xiuwen , Zhao Yun , Ren Jianan
Published: January 2022

Correction for ‘Engineering an adhesive based on photosensitive polymer hydrogels and silver nanoparticles for wound healing’ by Qinqing Tang et al., J. Mater. Chem. B, 2020, 8, 5756–5764, DOI: 10.1039/d0tb00726a.