bluuebunny/crossref_metadata_2025_split huggingface dataset:
Controlling Thermal Expansion in Supramolecular Halogen‐Bonded Mixed Cocrystals through Synthetic Feed and Dynamic Motion
Authors: Juneja Navkiran , Shapiro Nicole M. , Unruh Daniel K. , Bosch Eric , Groeneman Ryan H. , Hutchins Kristin M. 
Published: March 2022

AbstractControl over thermal expansion (TE) behaviors in solid materials is often accomplished by modifying the molecules or intermolecular interactions within the solid. Here, we use a mixed cocrystal approach and incorporate molecules with similar chemical structures, but distinct functionalities. Development of mixed cocrystals is at a nascent stage, and here we describe the first mixed cocrystals sustained by one‐dimensional halogen bonds. Within each mixed cocrystal, the halogen‐bond donor is fixed, while the halogen‐bond acceptor site contains two molecules in a variable ratio. X‐ray diffraction demonstrates isostructurality across the series, and SEM‐EDS shows equal distribution of heavy atoms and similar atomic compositions across all mixed cocrystals. The acceptor molecules differ in their ability to undergo dynamic motion in the solid state. The synthetic equivalents of motion capable and incapable molecules were systematically varied to yield direct tunabililty in TE behavior.
Enlightening the “Spirit Molecule”: Photomodulation of the 5‐HT2A Receptor by a Light‐Controllable N,N‐Dimethyltryptamine Derivative
Authors: Gerwe Hubert , He Feng , Pottie Eline , Stove Christophe , Decker Michael 
Published: March 2022

AbstractClassical psychedelics are a group of hallucinogens which trigger non‐ordinary states of consciousness through activation of the 5‐HT2A receptor (5‐HT2AR) in the brain. However, the exact mechanism of how 5‐HT2AR agonism alters perception remains elusive. When studying receptor signaling, tools which work at the same spatiotemporal resolution as the receptor are exceptionally useful. To create such a tool, we designed a set of photoswitchable ligands based on the classical psychedelic N,N‐dimethyltryptamine (DMT). By incorporation of the DMT‐indole ring into the photoswitchable system, we obtained red‐shifted ligands which can be operated by visible light. Among these azo‐DMTs, compound 2 h (“Photo‐DMT”) stands out as its cis isomer exhibits DMT like activity while the trans isomer acts as weak partial agonist. Such a cis‐on “efficacy switch” substantially expands the pharmacological toolbox to investigate the complex mechanisms of 5‐HT2AR signaling.
Identification of Novel Loci Shared by Juvenile Idiopathic Arthritis Subtypes Through Integrative Genetic Analysis
Authors: Li Jin , Li Yun R. , Glessner Joseph T. , Yang Jie , March Michael E. , Kao Charlly , Vaccaro Courtney N. , Bradfield Jonathan P. , Li Junyi , Mentch Frank D. , Qu Hui‐Qi , Qi Xiaohui , Chang Xiao , Hou Cuiping , Abrams Debra J. , Qiu Haijun , Wei Zhi , Connolly John J. , Wang Fengxiang , Snyder James , Flatø Berit , Thompson Susan D. , Langefeld Carl D. , Lie Benedicte A. , Munro Jane E. , Wise Carol , Sleiman Patrick M. A. , Hakonarson Hakon 
Published: March 2022

ObjectiveJuvenile idiopathic arthritis (JIA) is the most common chronic immune‐mediated joint disease among children and encompasses a heterogeneous group of immune‐mediated joint disorders classified into 7 subtypes according to clinical presentation. However, phenotype overlap and biologic evidence suggest a shared mechanistic basis between subtypes. This study was undertaken to systematically investigate shared genetic underpinnings of JIA subtypes.MethodsWe performed a heterogeneity‐sensitive genome‐wide association study encompassing a total of 1,245 JIA cases (classified into 7 subtypes) and 9,250 controls, followed by fine‐mapping of candidate causal variants at each genome‐wide significant locus, functional annotation, and pathway and network analysis. We further identified candidate drug targets and drug repurposing opportunities by in silico analyses.ResultsIn addition to the major histocompatibility complex locus, we identified 15 genome‐wide significant loci shared between at least 2 JIA subtypes, including 10 novel loci. Functional annotation indicated that candidate genes at these loci were expressed in diverse immune cell types.ConclusionThis study identified novel genetic loci shared by JIA subtypes. Our findings identified candidate mechanisms underlying JIA subtypes and candidate targets with drug repurposing opportunities for JIA treatment.
Opportunities to use electronic health record audit logs to improve cancer care
Authors: Huilgol Yash S. , Adler‐Milstein Julia , Ivey Susan L. , Hong Julian C. 
Published: March 2022

AbstractThe rapid adoption of electronic health records (EHRs) has created extensive repositories of digitized data that can be used to inform improvements in care delivery, processes, and patient outcomes. While the clinical data captured in EHRs are widely used for such efforts, EHRs also capture audit log data that reflect how users interact with the EHR to deliver care. Automatically collected audit log data provide a unique opportunity for new insights into EHR user behavior and decision‐making processes. Here, we provide an overview of audit log data and examples that could be used to improve oncology care and outcomes in four domains: diagnostic reasoning and consumption, care team collaboration and communication, patient outcomes and experience, and provider burnout/fatigue. This data source could identify gaps in performance and care, physician uptake of EHR features that enhance decision‐making, and integration of data trends for oncology. Ensuring researchers and oncologists are familiar with the data's potential and developing the data engineering capacity to utilize this rich data source, will expand the breadth of research to improve cancer care.
Divergent Synthesis, Antiproliferative and Antimicrobial Studies of 1,3‐Aminoalcohol and 3‐Amino‐1,2‐Diol Based Diaminopyrimidines
Authors: Raji Mounir , Le Tam Minh , Huynh Thu , Szekeres András , Nagy Viktória , Zupkó István , Szakonyi Zsolt 
Published: March 2022

AbstractA series of novel diaminopyrimidines containing pinane moieties were synthesized via an efficient methodology starting from pinane‐based aminoalcohols, aminodiols and 2,4‐dichloropyrimidines. Bioassay tests demonstrated that compound 18a displayed much stronger antiproliferative activities against four human cancer cell lines (HeLa, Siha, MDA‐MB‐231, MCF‐7 and A2780) than positive control cisplatin. In particular, compound 22a was found to be selective in inhibiting HeLa cell proliferation with cancer cell growth inhibition values higher than 95 %. Moreover, the in vitro screening of prepared compounds against different bacterial and fungal strains is reported. The results revealed that 12b and 17a, the most promising compounds, displayed selective inhibition for the Gram‐positive bacteria (B. subtilis and S. aureus) with percent inhibition values ranging from 75 to 95 % at 10 μg/mL concentration. Both selective inhibition and the in vitro activity values demonstrated that these compounds have the potential to be developed into clinically important therapeutic choices for the treatment of infections caused by B. subtilis and S. aureus.
TOX3 regulates the proliferation and apoptosis of colorectal cancer by downregulating RhoB via the activation of the MAPK pathway
Authors: Yang Wei , Wu Wei , Liang Hailiang , Chen Jiejing , Dong Xiaoqiang 
Published: March 2022

AbstractTOX high mobility group box family member 3 (TOX3) can function as tumor suppressor or oncogene in different tumors, while ras homolog family member B (RhoB) is a well‐known tumor suppressor. The expression and role of TOX3 in colorectal cancer (CRC) are unknown. This study aimed to investigate the expression of TOX3 in CRC and the role of TOX3/mitogen‐activated protein kinase (MAPK)/RhoB signaling in the proliferation and apoptosis of CRC cells. We showed that TOX3 messenger RNA (mRNA) and protein expression levels were significantly upregulated in CRC tissues and cell lines. High TOX3 expression was associated with high T stage, nodal invasion, and advanced tumor stage. Disease‐free survival (DFS) was shortened for CRC patients with high expression of TOX3, while overall survival showed no significant difference. TOX3 promoted proliferation, inhibited apoptosis, and decreased the sensitivity to oxaliplatin of CRC cells. In addition, the inhibition of TOX3 led to the upregulation of RhoB, and RhoB overexpression suppressed the proliferation and promoted apoptosis of CRC cells. Moreover, TOX3 overexpression upregulated MAPK signaling, while MAPK signaling inhibitor U0126 induced CRC cell proliferation arrest or apoptosis, and attenuated the inhibition of RhoB in TOX3 overexpression cells. In addition, the overexpression of TOX3 increased tumor volume in nude mice. In conclusion, TOX3 may be an oncogene in CRC and can predict DFS in CRC patients. TOX3/MAPK/RhoB signaling plays an important role in the modulation of proliferation and apoptosis of CRC cells.
Homocysteine facilitates endoplasmic reticulum stress and apoptosis of hepatocytes by suppressing ERO1α expression via cooperation between DNMT1 and G9a
Authors: Shen Jiangyong , Jiao Yun , Ding Ning , Xie Lin , Ma Shengchao , Zhang Hui , Yang Anning , Zhang Huiping , Jiang Yideng 
Published: March 2022

AbstractEndoplasmic reticulum (ER) stress and apoptosis play a critical role in liver injury. Endoplasmic reticulum oxidoreductase 1α (ERO1α) is an oxidase that exists in the luminal side of the ER membrane, participating in protein folding and secretion and inhibiting apoptosis, but the underlying mechanism on liver injury induced by homocysteine (Hcy) remains obscure. In this study, hyperhomocysteinemia (HHcy) mice model was established in cbs+/− mice by feeding a high‐methionine diet for 12 weeks; and cbs+/− mice fed with high‐methionine diet exhibited more severe liver injury compared to cbs+/+ mice. Mechanistically, we found that Hcy promoted ER stress and apoptosis of hepatocytes and thereby aggravated liver injury through inhibiting ERO1α expression; accordingly, overexpression of ERO1α remarkably alleviated ER stress and apoptosis of hepatocytes induced by Hcy. Epigenetic modification analysis revealed that Hcy significantly increased levels of DNA methylation and H3 lysine 9 dimethylation (H3K9me2) on ERO1α promoter, which attributed to upregulated DNA methyltransferase 1 (DNMT1) and G9a, respectively. Further study showed that DNMT1 and G9a cooperatively regulated ERO1α expression in hepatocytes exposed to Hcy. Taken together, our work demonstrates that Hcy activates ER stress and apoptosis of hepatocytes by downregulating ERO1α expression via cooperation between DNMT1 and G9a, which provides new insight into the mechanism of Hcy‐induced ER stress and apoptosis of hepatocytes in liver injury.
Structural Phase Transitions and Magnetic Superexchange in MIAgIIF3 Perovskites at High Pressure**
Authors: Wolański Łukasz , Metzelaars Marvin , van Leusen Jan , Kögerler Paul , Grochala Wojciech 
Published: March 2022

AbstractPressure‐induced phase transitions of MIAgIIF3 perovskites (M=K, Rb, Cs) have been predicted theoretically for the first time for pressures up to 100 GPa. The sequence of phase transitions for M=K and Rb consists of a transition from orthorhombic to monoclinic and back to orthorhombic, associated with progressive bending of infinite chains of corner‐sharing [AgF6]4− octahedra and their mutual approach through secondary Ag⋅⋅⋅F contacts. In stark contrast, only a single phase transition (tetragonal→triclinic) is predicted for CsAgF3; this is associated with substantial deformation of the Jahn–Teller‐distorted first coordination sphere of AgII and association of the infinite [AgF6]4− chains into a polymeric sublattice. The phase transitions markedly decrease the coupling strength of intra‐chain antiferromagnetic superexchange in MAgF3 hosts lattices.
Crime data optimization using neutrosophic logic based game theory
Authors: Remani Naga Venkata Jagan Mohan , Naresh Vankamamidi S. , Reddi Sivaranjani , Kumar Kadali Dileep 
Published: March 2022

SummaryThe significance of prisoner's dilemma in making two completely rational individuals might not cooperate even their best interest to do so. Every criminal investigation is strongly reliant on crime data classification and optimization. In this work, we extended prisoners' dilemma for crime data classification and its optimization. A confusion matrix‐based optimization technique for crime data with game theory model in order to identify the person involvement in crime is to be predicted and clustered them into confess, not confessed, and indeterministic states based on the neutrosophic logic principle. In this technique, first we map neutrosophic logic into crime system to break the uncertainties in crime clustering. Next, we preliminary cluster the crime data pairs that indicates two offenders neutrosophic values into three clusters. However, some pairs lie in intersections of two or three clusters. So we optimize the clustering into disjoint clusters will be done based on the ratio of intra‐cluster and inter‐cluster distances. We have implemented the proposed method. The experimental result shows that the quality of proposed method based on accuracy, precision, and recall parameters, observed more than 90% accuracy.
Optimal seed node selection method for LTIS model
Authors: Devi Kalyanee , Tripathi Rohit 
Published: March 2022

SummaryThe problem of seed node selection to maximize the influence diffusion is one of the most pivotal problems related to applications like marketing campaigns, spreading awareness, and so forth. Most of the existing work focuses on single‐step influence diffusion where the seed nodes are selected in one go to trigger the diffusion process, and the influence spread is mostly studied under progressive models. This article proposes a new model named the LTIS model, where the diffusion process can take place in multiple steps. In this model, a node that gets influenced in one step can again go to an uninfluenced state in subsequent steps. This article also proposes an optimal seed node selection method named advantage‐of‐seed‐node method to find the seed node‐set. This proposed method accurately computes the advantage of the seed node to find the influence spread of each node. A comparative analysis of the proposed method in terms of activated nodes from a selected seed node‐set under the proposed LTIS model outperforms many existing seed set selection schemes.
Power‐efficient optimized clustering method with intelligent fog computing for wireless sensor networks
Authors: Jain Abhishek , Bhardwaj Amit Kumar 
Published: March 2022

AbstractOne of the most essential characteristics that is taken into consideration while dealing with wireless sensor networks (WSNs) is to optimize energy consumption during the transmission of data packets. Routing algorithms must provide optimal solutions to reduce the amount of energy consumed during the process. In wireless sensor networks, the end devices layer comprises of clustering of sensor nodes using ant lion optimization (ALO) which is followed by fog layer consisting of k‐means clustering technique. When nature inspired optimization solution is implemented, the accuracy majorly depends upon complexity and number of parameters. The algorithm proposed majorly focuses on the bottom layer and not on the fog layer. The results of the proposed algorithm were proved to significantly better than the conventional algorithms used for the very same purpose. The proposed algorithm focuses on ALO only on the bottom layer and not on the fog layer. To evaluate the performance of the proposed algorithm, the results are compared with the findings of several traditional algorithms, such as energy‐efficient cross‐layer‐sensing clustering method, Distributed and Morphological Operation‐based Data Collection Algorithm, and trust‐based secure routing. Comparative results showed that the proposed algorithm presented significant improvement.
Acute haemodynamic impact of transcatheter aortic valve implantation in patients with severe aortic stenosis
Authors: Graziani Francesca , Cialdella Pio , Lillo Rosa , Locorotondo Gabriella , Genuardi Lorenzo , Ingrasciotta Gessica , Cangemi Stefano , Nesta Marialisa , Bruno Piergiorgio , Aurigemma Cristina , Romagnoli Enrico , Calabrese Michele , Giambusso Nicole , Lombardo Antonella , Burzotta Francesco , Trani Carlo 
Published: March 2022

AbstractAimsThere are limited data about the intraprocedural haemodynamic study performed immediately before and after transcatheter aortic valve implantation (TAVI) in patients with severe aortic stenosis (AS). We aimed to evaluate the acute haemodynamic impact of TAVI in patients with severe AS and to investigate invasive and non‐invasive parameters predicting all‐cause mortality.Methods and resultsA total of 245 consecutive AS patients (43% male, mean age 80.3 ± 7.3 years) undergoing TAVI were enrolled. Intraprocedural left heart catheterization (LHC) and echocardiogram before and after TAVI were performed. The clinical endpoint was the death for any cause. LHC after TAVI revealed significant changes in aortic and left ventricular (LV) pressures, including indexes of intrinsic myocardial contractility and diastolic function such as positive dP/dT (1128.9 ± 398.7 vs. 806.3 ± 247.2 mmHg/s, P ˂ 0.001) and negative dP/dT (1310.7 ± 431.1 vs. 1075.1 ± 440.8 mmHg/s, P ˂ 0.001). Post‐TAVI echo showed a significant reduction in LV end‐diastolic (P = 0.036) and end‐systolic (P ˂ 0.001) diameters, improvement in LV ejection fraction (from 55 ± 12% to 57.2 ± 10.5%, P ˂ 0.001), and pulmonary artery systolic pressure (42.1 ± 14.2 vs. 33.1 ± 10.7 mmHg, P < 0.001). After a mean follow‐up time interval of 24 months, 47 patients died. Post‐TAVI significant aortic regurgitation at echocardiography was the only independent predictor of mortality (hazard ratio 5.592, confidence interval 1.932–16.184, P = 0.002).ConclusionsLeft heart catheterization performed immediately before and after prosthesis release offers a unique insight in the assessment of LV adaptation to severe AS and the impact of TAVI on LV, catching changes in indexes of intrinsic contractility and myocardial relaxation. Aortic regurgitation assessed by echocardiography was the only independent predictor of mortality in patients undergoing TAVI.
Monolithic three‐dimensional hollow nanoporous CuxO encapsulated mesoporous Cu heterostructures with superior Li storage properties
Authors: Yan Xiaomeng , Kang Hong , Cheng Peng , Zhang Shichao , Shi Sanqiang , Liu Wenbo 
Published: March 2022

AbstractDrastic volume expansion and low conductivity are critical factors leading to severe capacity decay of transition metal oxides (TMOs) as anodes for lithium‐ion batteries (LIBs). An effective strategy to overcome this challenge is to engineer freestanding 3D hollow architectures integrated with nanostructured metals to boost their structural stability and electrical conductivity simultaneously. Inspired by cowpea configuration beneficial to improve the transport of rich water in arid environment, herein, a novel monolithic 3D hollow nanoporous CuxO encapsulated mesoporous Cu heterostructure (3D‐HNP CuxO@m‐Cu) is delicately designed and fabricated via a simple three‐step approach. Compared to other CuxO‐based electrodes with different structure designs in published reports, the unique 3D‐HNP CuxO@m‐Cu as a binder‐free integrated anode for LIBs shows superior Li storage properties with first reversible capacity of 2.02 mAh cm−2 and good cycling stability with 76.2% capacity retention and 99.9% coulombic efficiency after 200 cycles. This can be largely attributed to the unique 3D nanoporous heterostructure design with a synergistic effect between interconnected hollow CuxO nanotubes with bidirectional mechanical stress buffer and internal mesoporous Cu network with enhanced electrical conductivity. We believe that this work provides a brand‐new strategy for rational design and fabrication of next‐generation high‐performance TMOs‐based anodes toward advanced LIBs.image
Dynamic branch pruning aided low switching fixed complexity sphere decoding for small scale and massive MIMO detection
Authors: Chakraborty Sourav , Sinha Nirmalendu Bikas , Mitra Monojit 
Published: March 2022

AbstractIn this article, we have proposed a dynamic branch pruning aided low switching fixed complexity sphere decoding (LSFSD) algorithm that can reduce the number of node visits in conventional fixed‐complexity sphere decoder (FSD) or imbalanced fixed‐complexity sphere decoder (IFSD) detector dynamically based on the channel condition. Further, we propose a low complexity QR‐based FSD ordering scheme in the real domain that requires half of the number of real arithmetic operations in the conventional case. As a case study, we have simulated the proposed algorithm for and MIMO system with 64‐QAM modulation. The simulation results show that the proposed algorithm can reduce approximately 50% of node visits to achieve a BER of . Additionally, a low complexity solution of the soft bit information generation method is also proposed. The concept is further extended to massive MIMO applications where the number of receiving antenna to transmit antenna ratio is close to one. A smaller node extension parameter is defined for the proposed detector to reduce the complexity in massive MIMO detection. Simulation results demonstrate that the proposed detection algorithm has significantly lower computational complexity than other recent state‐of‐the‐art detection algorithms for massive MIMO and large MIMO systems.
Exploring wait time variations in a prostate cancer patient pathway—A qualitative study
Authors: Valbekmo Anne Grete , Mo Lise , Gjøsund Gudveig , Håland Erna , Melby Line 
Published: March 2022

AbstractNorwegian health authorities emphasise that all citizens should have equal access to healthcare and implement cancer patient pathways (CPPs) to ensure medical care for all patients within the same time frame and to avoid unwanted variation. Statistics regarding prostate cancer indicate longer wait times for patients from a local hospital compared to patients from a university hospital. This study describes which health system‐related factors influence variations in wait times. Eighteen healthcare workers participated in qualitative individual interviews conducted using a semi‐structured interview guide. Transcripts were analysed by systematic text condensation, which is a cross‐case method for the thematic analysis of qualitative data. The analysis unveiled four categories describing possible health system‐related factors causing variation in times spent on diagnostics for patients in the local hospital and in university hospital, respectively: (a) capacity and competence, (b) logistics and efficiency, (c) need for highly specialised investigations, and (d) need for extra consultations. Centralisation of surgical treatment necessitated the transfer of patients, with extra steps indicated in the CPP for patients transferring from the local hospital to the university hospital for surgery. The local hospital seemed to lack capacity more frequently than the university hospital. Possible factors explaining variations in wait time between the two hospitals concern both internal conditions at the hospitals in organising CPPs and the implications of transferring patients between hospitals. Differences in hospitals' capacity can cause variations in wait time. The extra steps involved in transferring patients between hospitals can lead to additional time spent in CPP.