bluuebunny/crossref_metadata_2025 huggingface dataset:
An analgesic pathway from parvocellular oxytocin neurons to the periaqueductal gray in rats
Authors: Iwasaki Mai , Lefevre Arthur , Althammer Ferdinand , Clauss Creusot Etienne , Łąpieś Olga , Petitjean Hugues , Hilfiger Louis , Kerspern Damien , Melchior Meggane , Küppers Stephanie , Krabichler Quirin , Patwell Ryan , Kania Alan , Gruber Tim , Kirchner Matthew K. , Wimmer Moritz , Fröhlich Henning , Dötsch Laura , Schimmer Jonas , Herpertz Sabine C. , Ditzen Beate , Schaaf Christian P. , Schönig Kai , Bartsch Dusan , Gugula Anna , Trenk Aleksandra , Blasiak Anna , Stern Javier E. , Darbon Pascal , Grinevich Valery , Charlet Alexandre
Published: February 2023

The hypothalamic neuropeptide oxytocin (OT) exerts prominent analgesic effects via central and peripheral action. However, the precise analgesic pathways recruited by OT are largely elusive. Here we discovered a subset of OT neurons whose projections preferentially terminate on OT receptor (OTR)-expressing neurons in the ventrolateral periaqueductal gray (vlPAG). Using a newly generated line of transgenic rats (OTR-IRES-Cre), we determined that most of the vlPAG OTR expressing cells targeted by OT projections are GABAergic. Ex vivo stimulation of parvocellular OT axons in the vlPAG induced local OT release, as measured with OT sensor GRAB. In vivo, optogenetically-evoked axonal OT release in the vlPAG of as well as chemogenetic activation of OTR vlPAG neurons resulted in a long-lasting increase of vlPAG neuronal activity. This lead to an indirect suppression of sensory neuron activity in the spinal cord and strong analgesia in both female and male rats. Altogether, we describe an OT-vlPAG-spinal cord circuit that is critical for analgesia in both inflammatory and neuropathic pain models.
Toward incompatible quantum limits on multiparameter estimation
Authors: Xia Binke , Huang Jingzheng , Li Hongjing , Wang Han , Zeng Guihua
Published: February 2023

Achieving the ultimate precisions for multiple parameters simultaneously is an outstanding challenge in quantum physics, because the optimal measurements for incompatible parameters cannot be performed jointly due to the Heisenberg uncertainty principle. In this work, a criterion proposed for multiparameter estimation provides a possible way to beat this curse. According to this criterion, it is possible to mitigate the influence of incompatibility meanwhile improve the ultimate precisions by increasing the variances of the parameter generators simultaneously. For demonstration, a scheme involving high-order Hermite-Gaussian states as probes is proposed for estimating the spatial displacement and angular tilt of light at the same time, and precisions up to 1.45 nm and 4.08 nrad are achieved in experiment simultaneously. Consequently, our findings provide a deeper insight into the role of Heisenberg uncertainty principle in multiparameter estimation, and contribute in several ways to the applications of quantum metrology.
Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics
Authors: Bocus Massimo , Goeminne Ruben , Lamaire Aran , Cools-Ceuppens Maarten , Verstraelen Toon , Van Speybroeck Veronique
Published: February 2023

Proton hopping is a key reactive process within zeolite catalysis. However, the accurate determination of its kinetics poses major challenges both for theoreticians and experimentalists. Nuclear quantum effects (NQEs) are known to influence the structure and dynamics of protons, but their rigorous inclusion through the path integral molecular dynamics (PIMD) formalism was so far beyond reach for zeolite catalyzed processes due to the excessive computational cost of evaluating all forces and energies at the Density Functional Theory (DFT) level. Herein, we overcome this limitation by training first a reactive machine learning potential (MLP) that can reproduce with high fidelity the DFT potential energy surface of proton hopping around the first Al coordination sphere in the H-CHA zeolite. The MLP offers an immense computational speedup, enabling us to derive accurate reaction kinetics beyond standard transition state theory for the proton hopping reaction. Overall, more than 0.6 μs of simulation time was needed, which is far beyond reach of any standard DFT approach. NQEs are found to significantly impact the proton hopping kinetics up to ~473 K. Moreover, PIMD simulations with deuterium can be performed without any additional training to compute kinetic isotope effects over a broad range of temperatures.
Order-disorder charge density wave instability in the kagome metal (Cs,Rb)V3Sb5
Authors: Subires D. , Korshunov A. , Said A. H. , Sánchez L. , Ortiz Brenden R. , Wilson Stephen D. , Bosak A. , Blanco-Canosa S.
Published: February 2023

The origin of the charge density wave phases in the kagome metal compound AV3Sb5 is still under great scrutiny. Here, we combine diffuse and inelastic x-ray scattering to identify a 3-dimensional precursor of the charge order at the L point that condenses into a CDW through a first order phase transition. The quasi-elastic critical scattering indicates that the dominant contribution to the diffuse precursor is the elastic central peak without phonon softening. However, the inelastic spectra show a small broadening of the Einstein-type phonon mode on approaching TCDW. Our results point to the situation where the Fermi surface instability at the L point is of order-disorder type with critical growth of quasi-static domains. The experimental data indicate that the CDW consists on an alternating Star of David and trihexagonal distortions and its dynamics goes beyond the classical weak-coupling scenario and is discussed within strong-electron phonon coupling and non-adiabatic models.
Multitrait genome-wide analyses identify new susceptibility loci and candidate drugs to primary sclerosing cholangitis
Authors: Han Younghun , Byun Jinyoung , Zhu Catherine , Sun Ryan , Roh Julia Y. , Cordell Heather J. , Lee Hyun-Sung , Shaw Vikram R. , Kang Sung Wook , Razjouyan Javad , Cooley Matthew A. , Hassan Manal M. , Siminovitch Katherine A. , Folseraas Trine , Ellinghaus David , Bergquist Annika , Rushbrook Simon M. , Franke Andre , Karlsen Tom H. , Lazaridis Konstantinos N. ,   The International PSC Study Group, Schramm Christoph , Shapiro David , Goode Elizabeth , McGlynn Katherine A. , Roberts Lewis R. , Amos Christopher I.
Published: February 2023

Primary sclerosing cholangitis (PSC) is a rare autoimmune bile duct disease that is strongly associated with immune-mediated disorders. In this study, we implemented multitrait joint analyses to genome-wide association summary statistics of PSC and numerous clinical and epidemiological traits to estimate the genetic contribution of each trait and genetic correlations between traits and to identify new lead PSC risk-associated loci. We identified seven new loci that have not been previously reported and one new independent lead variant in the previously reported locus. Functional annotation and fine-mapping nominated several potential susceptibility genes such as MANBA and IRF5. Network-based in silico drug efficacy screening provided candidate agents for further study of pharmacological effect in PSC.
Single-cell transcriptome profiling of the stepwise progression of head and neck cancer
Authors: Choi Ji-Hye , Lee Bok-Soon , Jang Jeon Yeob , Lee Yun Sang , Kim Hyo Jeong , Roh Jin , Shin Yoo Seob , Woo Hyun Goo , Kim Chul-Ho
Published: February 2023

Head and neck squamous cell carcinoma (HNSCC) undergoes stepwise progression from normal tissues to precancerous leukoplakia, primary HNSCC, and metastasized tumors. To delineate the heterogeneity of tumor cells and their interactions during the progression of HNSCC, we employ single-cell RNA-seq profiling for normal to metastasized tumors. We can identify the carcinoma in situ cells in leukoplakia lesions that are not detected by pathological examination. In addition, we identify the cell type subsets of the Galectin 7B (LGALS7B)-expressing malignant cells and CXCL8-expressing fibroblasts, demonstrating that their abundance in tumor tissue is associated with unfavorable prognostic outcomes. We also demonstrate the interdependent ligand-receptor interaction of COL1A1 and CD44 between fibroblasts and malignant cells, facilitating HNSCC progression. Furthermore, we report that the regulatory T cells in leukoplakia and HNSCC tissues express LAIR2, providing a favorable environment for tumor growth. Taken together, our results update the pathobiological insights into cell-cell interactions during the stepwise progression of HNSCCs.
Deformation constraints of graphene oxide nanochannels under reverse osmosis
Authors: Guan Kecheng , Guo Yanan , Li Zhan , Jia Yuandong , Shen Qin , Nakagawa Keizo , Yoshioka Tomohisa , Liu Gongping , Jin Wanqin , Matsuyama Hideto
Published: February 2023

Nanochannels in laminated graphene oxide nanosheets featuring confined mass transport have attracted interest in multiple research fields. The use of nanochannels for reverse osmosis is a prospect for developing next-generation synthetic water-treatment membranes. The robustness of nanochannels under high-pressure conditions is vital for effectively separating water and ions with sub-nanometer precision. Although several strategies have been developed to address this issue, the inconsistent response of nanochannels to external conditions used in membrane processes has rarely been investigated. In this study, we develop a robust interlayer channel by balancing the associated chemistry and confinement stability to exclude salt solutes. We build a series of membrane nanochannels with similar physical dimensions but different channel functionalities and reveal their divergent deformation behaviors under different conditions. The deformation constraint effectively endows the nanochannel with rapid deformation recovery and excellent ion exclusion performance under variable pressure conditions. This study can help understand the deformation behavior of two-dimensional nanochannels in pressure-driven membrane processes and develop strategies for the corresponding deformation constraints regarding the pore wall and interior.
Evaluating native-like structures of RNA-protein complexes through the deep learning method
Authors: Zeng Chengwei , Jian Yiren , Vosoughi Soroush , Zeng Chen , Zhao Yunjie
Published: February 2023

RNA-protein complexes underlie numerous cellular processes, including basic translation and gene regulation. The high-resolution structure determination of the RNA-protein complexes is essential for elucidating their functions. Therefore, computational methods capable of identifying the native-like RNA-protein structures are needed. To address this challenge, we thus develop DRPScore, a deep-learning-based approach for identifying native-like RNA-protein structures. DRPScore is tested on representative sets of RNA-protein complexes with various degrees of binding-induced conformation change ranging from fully rigid docking (bound-bound) to fully flexible docking (unbound-unbound). Out of the top 20 predictions, DRPScore selects native-like structures with a success rate of 91.67% on the testing set of bound RNA-protein complexes and 56.14% on the unbound complexes. DRPScore consistently outperforms existing methods with a roughly 10.53–15.79% improvement, even for the most difficult unbound cases. Furthermore, DRPScore significantly improves the accuracy of the native interface interaction predictions. DRPScore should be broadly useful for modeling and designing RNA-protein complexes.
Renewable formate from sunlight, biomass and carbon dioxide in a photoelectrochemical cell
Authors: Pan Yuyang , Zhang Huiyan , Zhang Bowen , Gong Feng , Feng Jianyong , Huang Huiting , Vanka Srinivas , Fan Ronglei , Cao Qi , Shen Mingrong , Li Zhaosheng , Zou Zhigang , Xiao Rui , Chu Sheng
Published: February 2023

The sustainable production of chemicals and fuels from abundant solar energy and renewable carbon sources provides a promising route to reduce climate-changing CO2emissions and our dependence on fossil resources. Here, we demonstrate solar-powered formate production from readily available biomass wastes and CO2feedstocks via photoelectrochemistry. Non-precious NiOOH/α-Fe2O3and Bi/GaN/Si wafer were used as photoanode and photocathode, respectively. Concurrent photoanodic biomass oxidation and photocathodic CO2reduction towards formate with high Faradaic efficiencies over 85% were achieved at both photoelectrodes. The integrated biomass-CO2photoelectrolysis system reduces the cell voltage by 32% due to the thermodynamically favorable biomass oxidation over conventional water oxidation. Moreover, we show solar-driven formate production with a record-high yield of 23.3 μmol cm−2h−1as well as high robustness using the hybrid photoelectrode system. The present work opens opportunities for sustainable chemical and fuel production using abundant and renewable resources on earth—sunlight, biomass and CO2.
Epidermal injury-induced derepression of key regulator ATML1 in newly exposed cells elicits epidermis regeneration
Authors: Iida Hiroyuki , Mähönen Ari Pekka , Jürgens Gerd , Takada Shinobu
Published: February 2023

Plant cell fate determination depends on the relative positions of the cells in developing organisms. The shoot epidermis, the outermost cell layer of the above-ground organs in land plants, protects plants from environmental stresses. How the shoot epidermis is formed only from the outermost cells has remained unknown. Here we show that when inner leaf mesophyll cells are exposed to the surface, these cells show up-regulation of ATML1, a master regulator for epidermal cell identity in Arabidopsis thaliana. Epidermal cell types such as stomatal guard cells regenerate from young inner-lineage tissues that have a potential to accumulate ATML1 protein after epidermal injury. Surgical analyses indicate that application of pressure to the exposed site was sufficient to inhibit ATML1 derepression in the outermost mesophyll cells, suggesting this process requires pressure release. Furthermore, pharmacological analyses suggest that ATML1 derepression in the outermost mesophyll cells require cortical microtubule formation, MAPK signaling and proteasome activity. Our results suggest that surface-positional cues involving mechanical signaling are used to restrict ATML1 activity to the outermost cells and facilitate epidermal differentiation.
Evolution of enzyme functionality in the flavin-containing monooxygenases
Authors: Bailleul Gautier , Yang Guang , Nicoll Callum R. , Mattevi Andrea , Fraaije Marco W. , Mascotti Maria Laura
Published: February 2023

Among the molecular mechanisms of adaptation in biology, enzyme functional diversification is indispensable. By allowing organisms to expand their catalytic repertoires and adopt fundamentally different chemistries, animals can harness or eliminate new-found substances and xenobiotics that they are exposed to in new environments. Here, we explore the flavin-containing monooxygenases (FMOs) that are essential for xenobiotic detoxification. Employing a paleobiochemistry approach in combination with enzymology techniques we disclose the set of historical substitutions responsible for the family’s functional diversification in tetrapods. Remarkably, a few amino acid replacements differentiate an ancestral multi-tasking FMO into a more specialized monooxygenase by modulating the oxygenating flavin intermediate. Our findings substantiate an ongoing premise that enzymatic function hinges on a subset of residues that is not limited to the active site core.
Somatically hypermutated antibodies isolated from SARS-CoV-2 Delta infected patients cross-neutralize heterologous variants
Authors: Yu Haisheng , Liu Banghui , Zhang Yudi , Gao Xijie , Wang Qian , Xiang Haitao , Peng Xiaofang , Xie Caixia , Wang Yaping , Hu Peiyu , Shi Jingrong , Shi Quan , Zheng Pingqian , Feng Chengqian , Tang Guofang , Liu Xiaopan , Guo Liliangzi , Lin Xiumei , Li Jiaojiao , Liu Chuanyu , Huang Yaling , Yang Naibo , Chen Qiuluan , Li Zimu , Su Mengzhen , Yan Qihong , Pei Rongjuan , Chen Xinwen , Liu Longqi , Hu Fengyu , Liang Dan , Ke Bixia , Ke Changwen , Li Feng , He Jun , Wang Meiniang , Chen Ling , Xiong Xiaoli , Tang Xiaoping
Published: February 2023

SARS-CoV-2 Omicron variants feature highly mutated spike proteins with extraordinary abilities in evading antibodies isolated earlier in the pandemic. Investigation of memory B cells from patients primarily with breakthrough infections with the Delta variant enables isolation of a number of neutralizing antibodies cross-reactive to heterologous variants of concern (VOCs) including Omicron variants (BA.1-BA.4). Structural studies identify altered complementarity determining region (CDR) amino acids and highly unusual heavy chain CDR2 insertions respectively in two representative cross-neutralizing antibodies—YB9-258 and YB13-292. These features are putatively introduced by somatic hypermutation and they are heavily involved in epitope recognition to broaden neutralization breadth. Previously, insertions/deletions were rarely reported for antiviral antibodies except for those induced by HIV-1 chronic infections. These data provide molecular mechanisms for cross-neutralization of heterologous SARS-CoV-2 variants by antibodies isolated from Delta variant infected patients with implications for future vaccination strategy.
Molecular imaging of liver inflammation using an anti-VCAM-1 nanobody
Authors: Nachit Maxime , Montemagno Christopher , Clerc Romain , Ahmadi Mitra , Briand François , Bacot Sandrine , Devoogdt Nick , Serdjebi Cindy , Ghezzi Catherine , Sulpice Thierry , Broisat Alexis , Leclercq Isabelle A. , Perret Pascale
Published: February 2023

To date, a biopsy is mandatory to evaluate parenchymal inflammation in the liver. Here, we evaluated whether molecular imaging of vascular cell adhesion molecule-1 (VCAM-1) could be used as an alternative non-invasive tool to detect liver inflammation in the setting of chronic liver disease. To do so, we radiolabeled anti-VCAM-1 nanobody (99mTc-cAbVCAM1-5) and used single-photon emission computed tomography (SPECT) to quantify liver uptake in preclinical models of non-alcoholic fatty liver disease (NAFLD) with various degree of liver inflammation: wild-type mice fed a normal or high-fat diet (HFD), FOZ fed a HFD and C57BL6/J fed a choline-deficient or -supplemented HFD. 99mTc-cAbVCAM1-5 uptake strongly correlates with liver histological inflammatory score and with molecular inflammatory markers. The diagnostic power to detect any degree of liver inflammation is excellent (AUROC 0.85–0.99). These data build the rationale to investigate 99mTc-cAbVCAM1-5 imaging to detect liver inflammation in patients with NAFLD, a largely unmet medical need.
Versatile domain mapping of scanning electron nanobeam diffraction datasets utilising variational autoencoders
Authors: Bridger A. , David W. I. F. , Wood T. J. , Danaie M. , Butler K. T.
Published: February 2023

Characterisation of structure across the nanometre scale is key to bridging the gap between the local atomic environment and macro-scale and can be achieved by means of scanning electron nanobeam diffraction (SEND). As a technique, SEND allows for a broad range of samples, due to being relatively tolerant of specimen thickness with low electron dosage. This, coupled with the capacity for automation of data collection over wide areas, allows for statistically representative probing of the microstructure. This paper outlines a versatile, data-driven approach for producing domain maps, and a statistical approach for assessing their applicability. The workflow utilises a Variational AutoEncoder to identify the sources of variance in the diffraction signal, and this, in combination with clustering techniques, is used to produce domain maps. This approach is agnostic to domain crystallinity, requires no prior knowledge of crystal structure, and does not require simulation of a library of expected diffraction patterns.
All-hazards dataset mined from the US National Incident Management System 1999–2020
Authors: St. Denis Lise A. , Short Karen C. , McConnell Kathryn , Cook Maxwell C. , Mietkiewicz Nathan P. , Buckland Mollie , Balch Jennifer K.
Published: February 2023

This paper describes a dataset mined from the public archive (1999–2020) of the US National Incident Management System Incident Status Summary (ICS-209) forms (a total of 187,160 reports for 35,170 incidents, including 34,478 wildland fires). This system captures detailed daily/regular information on incident development and response, including social and economic impacts. Most (98.4%) reports are wildland fire-related, with other incident types including hurricane, hazardous materials, flood, tornado, search and rescue, civil unrest, and winter storms. The archive, although publicly available, has been difficult to use for research due to multiple record formats, inconsistent data entry, and no clean pathway from individual reports to high-level incident analysis. Here, we describe the open-source, reproducible methods used to produce a science-grade version of the data, including formal connections made to other published wildland fire data products. Among other applications, this integrated and spatially augmented dataset enables exploration of the daily progression of the most costly, damaging, and deadly environmental-hazard events in recent US history.
The spontaneous emergence of rhythmic coordination in turn taking
Authors: Zamm Anna , Debener Stefan , Sebanz Natalie
Published: February 2023

Turn-taking is a feature of many social interactions such as group music-making, where partners must alternate turns with high precision and accuracy. In two studies of musical rhythm coordination, we investigated how joint action partners learn to coordinate the timing of turn-taking. Musically inexperienced individuals learned to tap at the rate of a pacing cue individually or jointly (in turn with a partner), where each tap produced the next tone in a melodic sequence. In Study 1, partners alternated turns every tap, whereas in Study 2 partners alternated turns every two taps. Findings revealed that partners did not achieve the same level of performance accuracy or precision of inter-tap intervals (ITIs) when producing tapping sequences jointly relative to individually, despite showing learning (increased ITI accuracy and precision across the experiment) in both tasks. Strikingly, partners imposed rhythmic patterns onto jointly produced sequences that captured the temporal structure of turns. Together, learning to produce novel temporal sequences in turn with a partner appears to be more challenging than learning to produce the same sequences alone. Critically, partners may impose rhythmic structures onto turn-taking sequences as a strategy for facilitating coordination.
Diagnosing malignant distal bile duct obstruction using artificial intelligence based on clinical biomarkers
Authors: Sugimoto Yuichi , Kurita Yusuke , Kuwahara Takamichi , Satou Motokazu , Meguro Koki , Hosono Kunihiro , Kubota Kensuke , Hara Kazuo , Nakajima Atsushi
Published: February 2023

Diagnosing distal bile duct obstruction remains challenging. This study aimed to examine the diagnostic ability of artificial intelligence (AI) based on clinical biomarkers in diagnosing malignant distal bile duct obstruction. A total of 206 patients with distal bile duct obstruction were included in this study. Clinical laboratory parameters were collected from the patients and evaluated using AI. All clinical parameters were input into the AI algorithm, and the AI value for malignant distal bile duct obstruction was calculated. The benign and malignant diagnostic capabilities of AI and other factors (alkaline phosphatase [ALP], intrahepatic bile duct [IHBD] diameters, and total bile duct [CBD] diameters) were compared. Benign and malignant bile duct obstruction were diagnosed in 142 and 64 patients, respectively. The median AI value of malignant distal bile duct obstruction was significantly greater than that of benign distal bile duct obstruction (0.991 vs. 0.002, p < 0.001). The area under the receiver operating characteristic curve of AI, ALP, IHBD diameter, and CBD diameter were 0.908, 0.795, 0.794, and 0.775, respectively. AI showed a sensitivity, specificity, and accuracy of 83.1%, 87.2%, and 85.9%. AI-based on clinical biomarkers could serve as an auxiliary for diagnosing malignant bile duct obstruction.
A fragment of type VI collagen alpha-6 chain is elevated in serum from patients with atopic dermatitis, psoriasis, hidradenitis suppurativa, systemic lupus erythematosus and melanoma
Authors: Holm Nielsen Signe , Port Helena , Møller Hausgaard Cecilie , Holm Jesper Grønlund , Thyssen Jacob P. , Groen Solveig Skovlund , Karsdal Morten , Nielsen Valdemar Wendelboe , Egeberg Alexander , Bay-Jensen Anne-Christine , Thomsen Simon Francis
Published: February 2023

Extracellular matrix (ECM) remodeling of the skin is a continuous process necessary for maintaining tissue homeostasis. Type VI collagen (COL6) is characterized as a beaded filament, located in the dermal ECM, where COL6-α6-chain has been demonstrated upregulated in atopic dermatitis. The aim of this study was to develop and validate a competitive ELISA, targeting the N-terminal of COL6-α6-chain, named C6A6, and evaluate its associations with the dermatological condition’s atopic dermatitis, psoriasis, hidradenitis suppurativa, systemic lupus erythematosus, systemic sclerosis, urticaria, vitiligo, and cutaneous malignant melanoma in comparison, to healthy controls. A monoclonal antibody was raised and employed in an ELISA assay. The assay was developed, technically validated, and evaluated in two independent patient cohorts. Cohort 1 showed C6A6 was significantly elevated in patients with atopic dermatitis (p < 0.0001), psoriasis (p < 0.0001), hidradenitis suppurativa (p = 0.0095), systemic lupus erythematosus (p = 0.0032) and melanoma (p < 0.0001) compared to healthy donors. Cohort 2 confirmed C6A6 being upregulated in atopic dermatitis compared to healthy controls (p < 0.0001), but also associated with disease severity (SCORAD, p = 0.046) and lowered in patients receiving calcineurin inhibitors (p = 0.014). These findings are hypothesis generating, and the utility of the C6A6 biomarker for disease severity and treatment response needs to be validated in larger cohorts and longitudinal studies.
Synthesis of a magnetic polystyrene-supported Cu(II)-containing heterocyclic complex as a magnetically separable and reusable catalyst for the preparation of N-sulfonyl-N-aryl tetrazoles
Authors: Nasrollahzadeh Mahmoud , Motahharifar Narjes , Pakzad Khatereh , Khorsandi Zahra , Baran Talat , Wang Jinghan , Kruppke Benjamin , Khonakdar Hossein Ali
Published: February 2023

In this work, a cost-effective, environmentally friendly, and convenient method for synthesizing a novel heterogeneous catalyst via modification of polystyrene using tetrazole-copper magnetic complex [Ps@Tet-Cu(II)@Fe3O4] has been successfully developed. The synthesized complex was analyzed using TEM (transmission electron microscopy), HRTEM (high resolution-transmission electron microscopy), STEM (scanning transmission electron microscopy), FFT (Fast Fourier transform), XRD (X-ray diffraction), FT-IR (Fourier transform-infrared spectroscopy), TG/DTG (Thermogravimetry and differential thermogravimetry), ICP-OES (Inductively coupled plasma-optical emission spectrometry), Vibrating sample magnetometer (VSM), EDS (energy dispersive X-ray spectroscopy), and elemental mapping. N-Sulfonyl-N-aryl tetrazoles were synthesized in high yields from N-sulfonyl-N-aryl cyanamides and sodium azide using Ps@Tet-Cu(II)@Fe3O4 nanocatalyst. The Ps@Tet-Cu(II)@Fe3O4 complex can be recycled and reused easily multiple times using an external magnet without significant loss of catalytic activity.
Antibacterial and antioxidant double-layered nanofibrous mat promotes wound healing in diabetic rats
Authors: Nejaddehbashi Fereshteh , Rafiee Zeinab , Orazizadeh Mahmoud , Bayati Vahid , Hemmati Aliasghar , Hashemitabar Mahmoud , Makvandi Pooyan
Published: February 2023

Diabetic wounds are problematic to heal owing to microbial infections as well as decreased proliferation and high concentrations of reactive oxygen species. In this study, a double-layered nanofibrous mat containing grape seed extract (GSE) and silver sulfadiazine (SSD) was fabricated. A synthetic biodegradable polymer, e.g., polycaprolactone (PCL), and a natural material (i.e., collagen) were employed as wound dressing substances. The results showed that GSE possesses antioxidant activity which can be helpful in reducing free radicals. The platform exhibited antibacterial activity against gram-positive and -negative bacteria. The double-layered nanofibrous mat containing GSE and SSD not only was not toxic but also amplified the cell proliferation compared to a pure mat, showing the effect of plant extract. After induction of a round wound, the animals were divided into three groups, namely (1) normal group (receiving + GSE/-GSE nanofiber), (2) diabetic group (receiving + GSE/-GSE nanofiber), and (3) control group (receiving gauze). In vivo evaluation demonstrated no significant differences in the healing process of normal rats. Surprisingly, fully repaired skin was observed on day 14 in the double-layered nanofibrous mat containing GSE in the normal and diabetic groups whereas the wound of diabetic rats treated with pure mat was not completely healed. The macroscopic and microscopic results after 14 days showed the following order in wound repair: Normal/ + GES > Diabetic/ + GSE > Normal/-GES > Diabetic/-GSE > control (with gauze) (p < 0.05). Accordingly, the double-layered nanofibrous mat containing GSE and SSD used in the present study could be considered as a suitable wound dressing in order to shorten healing time and prevent infection during the wound healing process.
Alleviation of arthritis through prevention of neutrophil extracellular traps by an orally available inhibitor of protein arginine deiminase 4
Authors: Gajendran Chandru , Fukui Shoichi , Sadhu Naveen M. , Zainuddin Mohammed , Rajagopal Sridharan , Gosu Ramachandraiah , Gutch Sarah , Fukui Saeko , Sheehy Casey E. , Chu Long , Vishwakarma Santosh , Jeyaraj D. A. , Hallur Gurulingappa , Wagner Denisa D. , Sivanandhan Dhanalakshmi
Published: February 2023

Protein arginine deiminases (PAD) 4 is an enzyme that catalyzes citrullination of protein and its role in autoimmune diseases has been established through clinical genetics and gene knock out studies in mice. Further, studies with PAD4 – deficient mice have shown that PAD4 deficiency does not lead to increased infection or immune suppression, which makes PAD4 an attractive therapeutic target for auto-immune and inflammatory diseases. PAD4 has critical enzymatic role of promoting chromatin decondensation and neutrophil extracellular traps (NETs) formation that is associated with a number of immune-mediated pathological conditions. Here, we present a non-covalent PAD4 inhibitor JBI-589 with high PAD4 isoform selectivity and delineated its binding mode at 2.88 Å resolution by X-ray crystallography. We confirmed its effectiveness in inhibiting NET formation in vitro. Additionally, by using two mouse arthritis models for human rheumatoid arthritis (RA), the well-known disease associated with PAD4 clinically, we established its efficacy in vivo. These results suggest that JBI-589 would be beneficial for both PAD4 and NET-associated pathological conditions.
Relative contribution of sensory and motor impairments to mobility limitations in children with cerebral palsy: an observational study
Authors: Chiu Hsiu-Ching , Ada Louise , Cherng Rong-Ju , Chen Chiehfeng
Published: February 2023

The purpose of this study was to determine the relative contribution of sensory and motor impairments to mobility limitations in cerebral palsy. An observational study was carried out in 83 children with all types of cerebral palsy with a mean age of 10.8 years (SD 1.2). Five impairments (coordination, strength, spasticity, contracture, proprioception) and three aspects of mobility (standing up from a chair, short and long distance walking) were measured. Standard multiple regression was used to determine the relative contribution of impairments to mobility as well as the relative contribution of strength of individual muscle groups (dorsiflexors, plantarflexors, knee extensors, hip abductors and hip extensors) to mobility. Five impairments accounted for 48% of the variance in overall mobility (p < 0.001): coordination independently accounted for 9%, contracture for 4% and strength for 3% of the variance. Five muscle groups accounted for 53% of the variance in overall mobility (p < 0.001): hip extensors independently accounted for 9%, knee extensors for 4%, dorsiflexors for 4% and plantarflexors for 3% of the variance. Our findings demonstrate that the impairments making a significant independent contribution to mobility in pre-adolescent cerebral palsy were loss of coordination, loss of strength and contracture.
Enhanced bone tissue regeneration using a 3D-printed poly(lactic acid)/Ti6Al4V composite scaffold with plasma treatment modification
Authors: Zarei Masoud , Shabani Dargah Motahareh , Hasanzadeh Azar Mahdi , Alizadeh Reza , Mahdavi Fatemeh Sadat , Sayedain Sayed Shahab , Kaviani Alireza , Asadollahi Mohammad , Azami Mahmoud , Beheshtizadeh Nima
Published: February 2023

The mechanical and biological properties of polylactic acid (PLA) need to be further improved in order to be used for bone tissue engineering (BTE). Utilizing a material extrusion technique, three-dimensional (3D) PLA-Ti6Al4V (Ti64) scaffolds with open pores and interconnected channels were successfully fabricated. In spite of the fact that the glass transition temperature of PLA increased with the addition of Ti64, the melting and crystallization temperatures as well as the thermal stability of filaments decreased slightly. However, the addition of 3–6 wt% Ti64 enhanced the mechanical properties of PLA, increasing the ultimate compressive strength and compressive modulus of PLA-3Ti64 to 49.9 MPa and 1.9 GPa, respectively. Additionally, the flowability evaluations revealed that all composite filaments met the print requirements. During the plasma treatment of scaffolds, not only was the root-mean-square (Rq) of PLA (1.8 nm) increased to 60 nm, but also its contact angle (90.4°) significantly decreased to (46.9°). FTIR analysis confirmed the higher hydrophilicity as oxygen-containing groups became more intense. By virtue of the outstanding role of plasma treatment as well as Ti64 addition, a marked improvement was observed in Wharton's jelly mesenchymal stem cell attachment, proliferation (4′,6-diamidino-2-phenylindole staining), and differentiation (Alkaline phosphatase and Alizarin Red S staining). Based on these results, it appears that the fabricated scaffolds have potential applications in BTE.
Angiotensin receptor-neprilysin inhibitor delays progression from paroxysmal to persistent atrial fibrillation
Authors: Dong Youzheng , Zhai Zhenyu , Wang Jihong , Xia Zhen , Xia Zirong , Zhu Bo , Dong Quanbing , Li Qing , Li Juxiang
Published: February 2023

Progression from paroxysmal to persistent atrial fibrillation (AF) is linked to adverse clinical outcomes. The present study sought to clarify whether angiotensin receptor-neprilysin inhibitor (ARNI) can delay AF progression. A retrospective cohort study was conducted on consecutive patients with paroxysmal AF admitted at the Second Affiliated Hospital of Nanchang University between January 2017 and January 2022. The risk of AF progression from paroxysmal to persistent was compared between paroxysmal patients treated with ARNI and those who received an angiotensin receptor blocker (ARB). Seven-day Holter monitoring was performed to identify persistent AF. Propensity-score matched analysis was performed to compare the two groups. Cox-regression was used to estimate the hazard ratio (HR) for AF progression events. A total of 1083 patients were screened, and 113 patients in the ARB group and 57 patients in the ARNI group were eligible for analysis. Before propensity-score matching, the ARNI therapy was associated with a lower risk of AF progression than the ARB therapy (HR 0.34; 95% confidence interval [CI] 0.14–0.81; P = 0.015) after a median follow-up of 705 (interquartile range [IQR] 512 to 895) days. Among 170 patients, 47 ARNI-treated patients were successfully matched to 47 ARB-treated patients. After a median follow-up of 724 (541–929) days, compared to ARB, ARNI significantly reduced the risk of AF progression (HR 0.32; 95% CI 0.12–0.88; P = 0.016). ARNI may be superior to ARB in reducing the risk of progression from paroxysmal to persistent AF.
Acid-modified CNT/Zinc Oxide nanowires based high performance broadband photodetector
Authors: Aier K. Moatemsu , Dhar Jay Chandra
Published: February 2023

In this study, the authors have reported the impact of post-treatment via exposure to acid on single walled carbon nanotubes (SWNTs) thin film (TF) based SWNT/ZnO Nanowire (NW) broad band photodetector. The ZnO NWs were deposited on SWNT (with and without acid-treated) using a simple catalytic free process called glancing angle deposition (GLAD) technique. Acid-treated SWNT samples warranted the growth of high quality ZnO NWs over them. On fabricating photodetectors with the acid-treated ZnO NW/SWNT TF heterostructure (HS) gave better device performance as compared to the as-deposited ZnO NW/SWNT TF HS (without acid-treatment) sample. The acid-treated device showed a largeresponsivity(85.45 A/W),specific detectivity(0.859 × 1012Jones) and with a lownoise equivalent powerof 3.9101 pW values. Moreover, the oxygen adsorption–desorption mechanism in SWNTs impacted the electrical resistance of the nanotubes which affected nanotube conductivity. The acid-treatment favoured relatively faster charge separation at the ZnO NW/SWNT heterojunction thus providing a fast device response (trise = 0.11 s,tfall = 0.39 s at + 5 V). The fabricated acid-treated device showed good broad band detection (250 nm-750 nm) which was explained with respect to the optical absorption profile of the sample.
Reorientation methodology for reproducible head posture in serial cone beam computed tomography images
Authors: Mangal Utkarsh , Lee Sung Min , Lee Seeyoon , Cha Jung-Yul , Lee Kee-Joon , Yu Hyung-Seog , Jung Hong , Choi Sung-Hwan
Published: February 2023

Low dose and accessibility have increased the application of cone beam computed tomography (CBCT). Often serial images are captured for patients to diagnose and plan treatment in the craniofacial region. However, CBCT images are highly variable and lack harmonious reproduction, especially in the head’s orientation. Though user-defined orientation methods have been suggested, the reproducibility remains controversial. Here, we propose a landmark-free reorientation methodology based on principal component analysis (PCA) for harmonious orientation of serially captured CBCTs. We analyzed three serial CBCT scans collected for 29 individuals who underwent orthognathic surgery. We first defined a region of interest with the proposed protocol by combining 2D rendering and 3D convex hull method, and identified an intermediary arrangement point. PCA identified the y-axis (anterioposterior) followed by the secondary x-axis (transverse). Finally, by defining the perpendicular z-axis, a new global orientation was assigned. The goodness of alignment (Hausdorff distance) showed a marked improvement (> 50%). Furthermore, we clustered cases based on clinical asymmetry and validated that the protocol was unaffected by the severity of the skeletal deformity. Therefore, it could be suggested that integrating the proposed algorithm as the preliminary step in CBCT evaluation will address a fundamental step towards harmonizing the craniofacial imaging records.
A comprehensive overview of SMN and NAIP copy numbers in Iranian SMA patients
Authors: Savad Shahram , Ashrafi Mahmoud Reza , Samadaian Niusha , Heidari Morteza , Modarressi Mohammad-Hossein , Zamani Gholamreza , Amidi Saloomeh , Younesi Sarang , Amin Mohammad Mahdi Taheri , Saadati Pourandokht , Ronagh Alireza , Ardakani Hossein Shojaaldini , Eslami Solat , Ghafouri-Fard Soudeh
Published: February 2023

Spinal muscular atrophy (SMA) is among the most common autosomal recessive disorders with different incidence rates in different ethnic groups. In the current study, we have determined SMN1, SMN2 and NAIP copy numbers in an Iranian population using MLPA assay. Cases were recruited from Genome-Nilou Laboratory, Tehran, Iran and Pars-Genome Laboratory, Karaj, Iran during 2012–2022. All enrolled cases had a homozygous deletion of exon 7 of SMN1. Moreover, except for 11 cases, all other cases had a homozygous deletion of exon 8 of SMN1. Out of 186 patients, 177 (95.16%) patients showed the same copy numbers of exons 7 and 8 of SMN2 gene. In addition, 53 patients (28.49%) showed 2 copies, 71 (38.17%) showed 3 copies and 53 patients (28.49%) showed 4 copies of SMN2 gene exons 7 and 8. The remaining 9 patients showed different copy numbers of exons 7 and 8 of SMN2 gene. The proportions of SMA patients with different numbers of normal NAIP were 0 copy in 73 patients (39.24%), 1 copy in 59 patients (31.72%), 2 copies in 53 patients (28.49%) and 4 copies in one patient (0.5%). These values are different from values reported in other populations. Integration of the data of the SMN1/2 and NAIP genes showed 17 genotypes. Patients with genotype 0-0-3-3-1 (0 copies of SMN1 (E7,8), 3 copies of SMN2 (E7,8) and 1 copy of NAIP (E5)) were the most common genotype in this study. Patients with 0-0-2-2-0 genotype were more likely to have type I SMA. The results of the current study have practical significance, particularly in the genetic counseling of at-risk families.
Brønsted acid-mediated tandem cyclization of triarylphosphines and in situ generated ortho-alkynyl quinone methides: access to heterocyclic quaternary phosphonium salts
Authors: Fan Ya-Xin , Huang Hong-Li , Su Qing-Qiang , Lv Yong-Zheng , Li Shan , Ma Yan-Hua , Mao Yan-Xin , Ma Chun-Lin , Du Ji-Yuan
Published: February 2023

Heterocyclic Quaternary Phosphonium Salts (HQPS) have emerged as promising chemicals for organic synthesis and medicinal chemistry.
Polymorphs, ionic cocrystal and inclusion complex of N-amino-1,8-naphthalimide
Authors: Sendh Jagajiban , Baruah Jubaraj B.
Published: February 2023

The importance of symmetry non-equivalent molecules in the unit cell and the enhancement of the content of a component in assemblies are demonstrated.
Experimental and theoretical study of the low-temperature kinetics of the reaction of CN with CH2O and implications for interstellar environments
Authors: West Niclas A. , Li Lok Hin Desmond , Millar Tom J. , Van de Sande Marie , Rutter Edward , Blitz Mark A. , Lehman Julia H. , Decin Leen , Heard Dwayne E.
Published: February 2023

Rate coefficients for the reaction of CN with CH2O were measured for the first time below room temperature in the range 32–103 K using a pulsed Laval nozzle apparatus together with the Pulsed Laser Photolysis–Laser-Induced Fluorescence technique.
Fluorine-based Zn salan complexes
Authors: Essien Nsikak B. , Galvácsi Antal , Kállay Csilla , Al-Hilaly Youssra , González-Méndez Ramón , Akien Geoffrey R. , Tizzard Graham J. , Coles Simon J. , Besora Maria , Kostakis George E.
Published: February 2023

Strongly coordinating molecules occupying vacant coordination sites in Zn-salan complexes prohibit the development of a new sensing process of chiral amines with 19F NMR at a millimolar level.
Utilization of button mushroom (Agaricus bisporus) powder to improve the physiochemical and functional properties of cookies
Authors: Shams Rafeeya , Singh Jagmohan , Dash Kshirod K. , Dar Aamir Hussain , Pandiselvam R.
Published: February 2023

The objective of the current research was to develop nutritionally enriched cookies by combining protein-rich mushroom flour (MF) with barley flour (BF).
Functional nano-systems for transdermal drug delivery and skin therapy
Authors: Liu Lijun , Zhao Wenbin , Ma Qingming , Gao Yang , Wang Weijiang , Zhang Xuan , Dong Yunxia , Zhang Tingting , Liang Yan , Han Shangcong , Cao Jie , Wang Xinyu , Sun Wentao , Ma Haifeng , Sun Yong
Published: February 2023

Functional nano-systems have been applied as a promising strategy for transdermal drug delivery and skin therapy.
Highly sensitive in situ SERS monitoring of Fenton-like reaction by a PDDA-MXene@AuNP composite
Authors: Bai Yun , Otitoju Tunmise Ayode , Wang Yun , Chen Qiong , Sun Ting
Published: February 2023

Fabrication of a multifunctional PDDA-MXene@AuNP composite with SERS and catalytic abilities, and monitoring the Fenton-like process of crystal violet by SERS.
Influence of junction resistance on spatiotemporal dynamics and reservoir computing performance arising from an SWNT/POM 3D network formed via a scaffold template technique
Authors: Azhari Saman , Banerjee Deep , Kotooka Takumi , Usami Yuki , Tanaka Hirofumi
Published: February 2023

A porous scaffold template technique was used to fabricate a 3D network of a single-walled carbon nanotube polyoxometalate nanocomposite, demonstrating the advantage of an additional spatial dimension for in materio reservoir computing performance.
Reactive sputtering onto an ionic liquid, a new synthesis route for bismuth-based nanoparticles
Authors: Ibrahim Sara , Ntomprougkidis Vitalios , Goutte Mathias , Monier Guillaume , Traïkia Mounir , Andanson Jean-Michel , Bonnet Pierre , Bousquet Angelique
Published: February 2023

The introduction of reactive gases during Bi target sputtering enables the reaction of radicals from plasma with Bi clusters at the IL surface before their solvation, leading to the formation of Bi or BiOxFy NPs depending on the Ar/O2/CF4 mixtures.
Raman analysis of inverse vulcanised polymers
Authors: Dodd Liam J. , Lima Cássio , Costa-Milan David , Neale Alex R. , Saunders Benedict , Zhang Bowen , Sarua Andrei , Goodacre Royston , Hardwick Laurence J. , Kuball Martin , Hasell Tom
Published: February 2023

Raman analysis has been found to provide otherwise hard to obtain information on inverse vulcanised polymers, including their homogeneity, sulfur rank, and unpolymerised sulfur content.
Automatic materials characterization from infrared spectra using convolutional neural networks
Authors: Jung Guwon , Jung Son Gyo , Cole Jacqueline M.
Published: February 2023

Infrared spectroscopy is a technique used to characterize unknown materials by identifying the constituent functional groups of molecules through the analysis of obtained spectra. This analysis has now been automated using artificial intelligence.
Distal meta-C–H functionalization of α-substituted cinnamates
Authors: Bakthadoss Manickam , Reddy Tadiparthi Thirupathi
Published: February 2023

Distal meta-selective C–H olefination, allylation, acetoxylation and cyanation of α-substituted cinnamates have been reported. New coupling partners such as quinones, maleimides and sulfolene were utilized for the first time in meta-C–H activation.
Acid-induced nitrite reduction of nonheme iron(ii)-nitrite: mimicking biological Fe–NiR reactions
Authors: Kulbir  , Das Sandip , Devi Tarali , Ghosh Somnath , Chandra Sahoo Subash , Kumar Pankaj
Published: February 2023

Nitrite reductase (NiR) catalyzes nitrite (NO2−) to nitric oxide (NO) transformation in the presence of an acid (H+ ions/pH) and serves as a critical step in NO biosynthesis.
A green, robust, and versatile BN nanosheet unidirectional aerogel encapsulated phase change material for effective thermal management of electronics and solar-thermoelectric conversion
Authors: Lv Linda , Ai Hong , Chen Taorui , Zhu Wanting , Guo Yi , Dong Lijie , Song Shaokun
Published: February 2023

A novel BN nanosheet unidirectional aerogel encapsulated phase change material for effective thermal management of electronics and solar-thermoelectric conversion.