bluuebunny/crossref_metadata_2025 huggingface dataset:
Spatial organization of hydrophobic and charged residues affects protein thermal stability and binding affinity
Authors: Desantis Fausta , Miotto Mattia , Di Rienzo Lorenzo , Milanetti Edoardo , Ruocco Giancarlo
Published: July 2022

What are the molecular determinants of protein–protein binding affinity and whether they are similar to those regulating fold stability are two major questions of molecular biology, whose answers bring important implications both from a theoretical and applicative point of view. Here, we analyze chemical and physical features on a large dataset of protein–protein complexes with reliable experimental binding affinity data and compare them with a set of monomeric proteins for which melting temperature data was available. In particular, we probed the spatial organization of protein (1) intramolecular and intermolecular interaction energies among residues, (2) amino acidic composition, and (3) their hydropathy features. Analyzing the interaction energies, we found that strong Coulombic interactions are preferentially associated with a high protein thermal stability, while strong intermolecular van der Waals energies correlate with stronger protein–protein binding affinity. Statistical analysis of amino acids abundances, exposed to the molecular surface and/or in interaction with the molecular partner, confirmed that hydrophobic residues present on the protein surfaces are preferentially located in the binding regions, while charged residues behave oppositely. Leveraging on the important role of van der Waals interface interactions in binding affinity, we focused on the molecular surfaces in the binding regions and evaluated their shape complementarity, decomposing the molecular patches in the 2D Zernike basis. For the first time, we quantified the correlation between local shape complementarity and binding affinity via the Zernike formalism. In addition, considering the solvent interactions via the residue hydropathy, we found that the hydrophobicity of the binding regions dictates their shape complementary as much as the correlation between van der Waals energy and binding affinity. In turn, these relationships pave the way to the fast and accurate prediction and design of optimal binding regions as the 2D Zernike formalism allows a rapid and superposition-free comparison between possible binding surfaces.
Identification of multi-omics biomarkers and construction of the novel prognostic model for hepatocellular carcinoma
Authors: Liu Xiao , Xiao Chiying , Yue Kunyan , Chen Min , Zhou Hang , Yan Xiaokai
Published: July 2022

Genome changes play a crucial role in carcinogenesis, and many biomarkers can be used as effective prognostic indicators in various tumors. Although previous studies have constructed many predictive models for hepatocellular carcinoma (HCC) based on molecular signatures, the performance is unsatisfactory. Because multi-omics data can more comprehensively reflect the biological phenomenon of disease, we hope to build a more accurate predictive model by multi-omics analysis. We use the TCGA to identify crucial biomarkers and construct prognostic models through difference analysis, univariate Cox, and LASSO/stepwise Cox analysis. The performances of predictive models were evaluated and validated through survival analysis, Harrell’s concordance index (C-index), receiver operating characteristic (ROC) curve, and decision curve analysis (DCA). Multiple mRNAs, lncRNAs, miRNAs, CNV genes, and SNPs were significantly associated with the prognosis of HCC. We constructed five single-omic models, and the mRNA and lncRNA models showed good performance with c-indexes over 0.70. The multi-omics model presented a robust predictive ability with a c-index over 0.77. This study identified many biomarkers that may help study underlying carcinogenesis mechanisms in HCC. In addition, we constructed multiple single-omic models and an integrated multi-omics model that may provide practical and reliable guides for prognosis assessment.
Discovery of a novel class of benzimidazoles as highly effective agonists of bone morphogenetic protein (BMP) receptor signaling
Authors: Najafi Sheyda , Barasa Leonard , Huang Sammy Y. , Yoganathan Sabesan , Perron Jeanette C.
Published: July 2022

Increasing or restoring Bone Morphogenetic Protein receptor signaling is an effective therapy for conditions such as bone fracture and pulmonary arterial hypertension. However, direct use of recombinant BMPs has encountered significant obstacles. Moreover, synthetic, full agonists of BMP receptor signaling have yet to be identified. Here, we report the discovery of a novel class of indolyl-benzimidazoles, synthesized using a one-pot synthetic methodology, which appear to mimic the biochemical and functional activity of BMPs. The first-in-series compounds, SY-LB-35 and SY-LB-57, stimulated significant increases in cell number and cell viability in the C2C12 myoblast cell line. Cell cycle analysis revealed that these compounds induced a shift toward proliferative phases. SY-LB-35 and SY-LB-57 stimulated canonical Smad and non-canonical PI3K/Akt, ERK, p38 and JNK intracellular signaling pathways, similar to BMP2-stimulated responses. Importantly, increases in Smad phosphorylation and cell viability were dependent on type I BMP receptor activity. Thus, these compounds robustly activate intracellular signaling in a BMP receptor-dependent manner and may signify the first known, full agonists of BMP receptor signaling. Moreover, discovery of small molecule activators of BMP pathways, which can be efficiently formulated and targeted to diseased or damaged areas, could potentially substitute recombinant BMPs for treatment of BMP-related pathologies.
Fatty acid tryptamide from cacao elongates Drosophila melanogaster lifespan with sirtuin-dependent heat shock protein expression
Authors: Kanno Kiko , Kayashima Yasunari , Tamura Kazuji , Miyara Takako , Baba Kento , Koganei Megumi , Natsume Midori , Imai Shinjiro
Published: July 2022

Life span is increasing in developed countries as Japan, and an aging society is becoming a problem. In fact, healthy lifespan is not extended, and it is desired to extend it by functional food. Cacao (Theobroma cacao) contains various active components and is considered a preventative agent against metabolic disease. In addition, it has long been thought that regular cacao intake extends a healthy lifespan. However, there is no direct evidence for this belief. The purpose of this study is to identify the cacao component that elongate the lifespan of D. melanogaster as a model organism and to elucidate its functional mechanism. The activation of sirtuins, a family of NAD+-dependent deacetylases, has been reported to extend the lifespans of various organisms. Heat shock factor 1 is known to be deacetylated by reaction with sirtuins, thereby inducing gene expression of various heat shock proteins by heat stress and effectively extending the lifespan of organisms. Therefore, we evaluated whether components in cacao activate sirtuins and extend the lifespan of D. melanogaster. In the process, we discovered the fatty acid tryptamide as a lifespan-elongating component of cacao. Therefore, we investigated whether the fatty acid tryptamide from cacao upregulates the genes of heat shock proteins. As a result, it was confirmed that the gene expression of multiple heat shock proteins was significantly increased. This suggests that fatty acid tryptamide may activate sirtuins, increase gene expression of heat shock proteins, and elongate the lifespan of D. melanogaster.
Structure-based rational design of an enhanced fluorogen-activating protein for fluorogens based on GFP chromophore
Authors: Goncharuk Marina V. , Baleeva Nadezhda S. , Nolde Dmitry E. , Gavrikov Alexey S. , Mishin Alexey V. , Mishin Alexander S. , Sosorev Andrey Y. , Arseniev Alexander S. , Goncharuk Sergey A. , Borshchevskiy Valentin I. , Efremov Roman G. , Mineev Konstantin S. , Baranov Mikhail S.
Published: July 2022

“Fluorescence-Activating and absorption-Shifting Tag” (FAST) is a well-studied fluorogen-activating protein with high brightness and low size, able to activate a wide range of fluorogens. This makes FAST a promising target for both protein and fluorogen optimization. Here, we describe the structure-based rational design of the enhanced FAST mutants, optimized for the N871b fluorogen. Using the spatial structure of the FAST/N871b complex, NMR relaxation analysis, and computer simulations, we identify the mobile regions in the complex and suggest mutations that could stabilize both the protein and the ligand. Two of our mutants appear brighter than the wild-type FAST, and these mutants provide up to 35% enhancement for several other fluorogens of similar structure, both in vitro and in vivo. Analysis of the mutants by NMR reveals that brighter mutants demonstrate the highest stability and lowest length of intermolecular H-bonds. Computer simulations provide the structural basis for such stabilization.
Structural insight into the activation mechanism of MrgD with heterotrimeric Gi-protein revealed by cryo-EM
Authors: Suzuki Shota , Iida Momoko , Hiroaki Yoko , Tanaka Kotaro , Kawamoto Akihiro , Kato Takayuki , Oshima Atsunori
Published: July 2022

MrgD, a member of the Mas-related G protein-coupled receptor (MRGPR) family, has high basal activity for Gi activation. It recognizes endogenous ligands, such as β-alanine, and is involved in pain and itch signaling. The lack of a high-resolution structure for MrgD hinders our understanding of whether its activation is ligand-dependent or constitutive. Here, we report two cryo-EM structures of the MrgD-Gi complex in the β-alanine-bound and apo states at 3.1 Å and 2.8 Å resolution, respectively. These structures show that β-alanine is bound to a shallow pocket at the extracellular domains. The extracellular half of the sixth transmembrane helix undergoes a significant movement and is tightly packed into the third transmembrane helix through hydrophobic residues, creating the active form. Our structures demonstrate a structural basis for the characteristic ligand recognition of MrgD. These findings provide a framework to guide drug designs targeting the MrgD receptor.
Metastable oscillatory modes emerge from synchronization in the brain spacetime connectome
Authors: Cabral Joana , Castaldo Francesca , Vohryzek Jakub , Litvak Vladimir , Bick Christian , Lambiotte Renaud , Friston Karl , Kringelbach Morten L. , Deco Gustavo
Published: July 2022

A rich repertoire of oscillatory signals is detected from human brains with electro- and magnetoencephalography (EEG/MEG). However, the principles underwriting coherent oscillations and their link with neural activity remain under debate. Here, we revisit the mechanistic hypothesis that transient brain rhythms are a signature of metastable synchronization, occurring at reduced collective frequencies due to delays between brain areas. We consider a system of damped oscillators in the presence of background noise – approximating the short-lived gamma-frequency oscillations generated within neuronal circuits – coupled according to the diffusion weighted tractography between brain areas. Varying the global coupling strength and conduction speed, we identify a critical regime where spatially and spectrally resolved metastable oscillatory modes (MOMs) emerge at sub-gamma frequencies, approximating the MEG power spectra from 89 healthy individuals at rest. Further, we demonstrate that the frequency, duration, and scale of MOMs – as well as the frequency-specific envelope functional connectivity – can be controlled by global parameters, while the connectome structure remains unchanged. Grounded in the physics of delay-coupled oscillators, these numerical analyses demonstrate how interactions between locally generated fast oscillations in the connectome spacetime structure can lead to the emergence of collective brain rhythms organized in space and time.
Social networks of oncology clinicians as a means for increasing survivorship clinic referral
Authors: Piombo Sarah E. , Miller Kimberly A. , Freyer David R. , Milam Joel E. , Ritt-Olson Anamara , In Gino K. , Valente Thomas W.
Published: July 2022

Background

Specialized cancer survivorship clinics are recommended for addressing treatment-related health concerns of long-term survivors, but their relative newness in medical oncology necessitates strategies to expand services and clinic referrals. This study used social network analysis to identify personal and/or network factors associated with referral of patients to a survivorship clinic.

Methods

We conducted a cross-sectional social network survey of clinical personnel at a National Cancer Institute-designated comprehensive cancer center. Participants identified colleagues with whom they consult for advice (advice network) and/or discuss patient care (discussion network). Exponential random graph models and logistic regression were used to identify key opinion leaders in the network and factors associated with referral of patients to the center’s survivorship clinic.

Results

Here we show that of the respondents (n = 69), 78.0% report being aware of the survivorship clinic, yet only 30.4% had ever referred patients to it. Individuals tend to associate with others in the same occupational role (homophily). In the discussion network, holding an influential network position (betweenness centrality) is associated with patient referral to the survivorship clinic. In the advice network, several social workers are identified as opinion leaders.

Conclusions

This study shows that there is strong homophily in both networks, potentially inhibiting information sharing between groups. In designing an inclusive network intervention, persons occupying influential network positions and opinion leaders (e.g., social workers in this case) are well-positioned to promote survivorship clinic referrals.
Using deep learning-based natural language processing to identify reasons for statin nonuse in patients with atherosclerotic cardiovascular disease
Authors: Sarraju Ashish , Coquet Jean , Zammit Alban , Chan Antonia , Ngo Summer , Hernandez-Boussard Tina , Rodriguez Fatima
Published: July 2022

Background

Statins conclusively decrease mortality in atherosclerotic cardiovascular disease (ASCVD), the leading cause of death worldwide, and are strongly recommended by guidelines. However, real-world statin utilization and persistence are low, resulting in excess mortality. Identifying reasons for statin nonuse at scale across health systems is crucial to developing targeted interventions to improve statin use.

Methods

We developed and validated deep learning-based natural language processing (NLP) approaches (Clinical Bidirectional Encoder Representations from Transformers [BERT]) to classify statin nonuse and reasons for statin nonuse using unstructured electronic health records (EHRs) from a diverse healthcare system.

Results

We present data from a cohort of 56,530 ASCVD patients, among whom 21,508 (38%) lack guideline-directed statin prescriptions and statins listed as allergies in structured EHR portions. Of these 21,508 patients without prescriptions, only 3,929 (18%) have any discussion of statin use or nonuse in EHR documentation. The NLP classifiers identify statin nonuse with an area under the curve (AUC) of 0.94 (95% CI 0.93–0.96) and reasons for nonuse with a weighted-average AUC of 0.88 (95% CI 0.86–0.91) when evaluated against manual expert chart review in a held-out test set. Clinical BERT identifies key patient-level reasons (side-effects, patient preference) and clinician-level reasons (guideline-discordant practices) for statin nonuse, including differences by type of ASCVD and patient race/ethnicity.

Conclusions

Our deep learning NLP classifiers can identify crucial gaps in statin nonuse and reasons for nonuse in high-risk populations to support education, clinical decision support, and potential pathways for health systems to address ASCVD treatment gaps.
Heterogeneous Catalytic Ozonation over Metal Oxides and Mechanism Discussion
Authors: Tian Na , Nie Yulun , Tian Xike , Zhu Jialu , Wu Dong
Published: July 2022

In this chapter, the adoption of different metal oxides, including typical transition metal oxides (manganese, iron and cobalt oxides), other single-metal oxides (aluminum, titanium, magnesium and calcium oxides) and mixed metal oxides (perovskites and spinel oxides), as heterogeneous ozonation catalysts is summarized. The relationship between the characteristics of these catalysts and their catalytic activities and ozonation efficiencies has been elaborated in each section, such as their component, structure, and morphology. More attention has been paid to the demonstration of ozonation efficiency, the involved reactive oxygen species, active centers for catalytic ozone decomposition, and the surface reaction process. In addition, the effects of surface-active sites that existed in diverse metal oxides on their catalytic capabilities and ozonation mechanism are discussed after being outlined to better explore the relationship between ozonation catalysts and catalytic capabilities. An in-depth understanding of the catalytic ozonation mechanisms is beneficial as the guidance for the following design of ozonation catalysts.
Catalytic Ozonation over Activated Carbon-based Materials
Authors: Liu Zheng-Qian , Li Jia-Ying , Li Shu-Ting
Published: July 2022

This chapter summarizes the recent advances of activated carbon, biochar and their supported metal oxides. The focuses are on how to distinguish whether the role of AC in the pollutant degradation by AC catalytic ozonation is adsorption or catalysis, the latest results of activated carbon- and biochar-supported metal oxides and the problem that needs attention in the investigation of reaction mechanism.
Mussel-inspired hydrogels for fast fabrication of flexible SERS tape for point-of-care testing of β-blockers
Authors: Cao Qinghao , Chen Chao , Huang Jun , Shen Dantong , Chen Haolin , Zhong Huiqing , Liu Zhiming , Guo Zhouyi
Published: July 2022

SERS-chemometric strategy for POCT.
Simultaneous on-line vacuum single- and multi-photon ionization on an orthogonal acceleration time-of-flight mass spectrometer platform
Authors: Heide J. , Ehlert S. , Koziorowski T. , Rüger C. P. , Walte A. , Zimmermann R.
Published: July 2022

New instrumental development for robust process monitoring with two soft ionization methods working in parallel.
A high-performance electrochemical sensor for sensitive detection of tetracycline based on a Zr-UiO-66/MWCNTs/AuNPs composite electrode
Authors: Weng Xueyu , Huang Jingqi , Ye Huazhu , Xu He , Cai Dongqing , Wang Dongfang
Published: July 2022

The prepared Zr-UiO-66/MWCNTs/AuNPs composites had a wide linear range, low detection limit, high sensitivity for tetracycline determination, and easy for regeneration. The electrooxidation mechanism of tetracycline involved the transfer of two protons and two electrons.
Importance of steric bulkiness of iridium photocatalysts with PNNP tetradentate ligands for CO2 reduction
Authors: Kamada Kenji , Jung Jieun , Kametani Yohei , Wakabayashi Taku , Shiota Yoshihito , Yoshizawa Kazunari , Bae Seong Hee , Muraki Manami , Naruto Masayuki , Sekizawa Keita , Sato Shunsuke , Morikawa Takeshi , Saito Susumu
Published: July 2022

Steric bulkiness – the metric of the robustness of the self-photosensitized, single metal-active-site catalysis, elucidated in CO2 photoreduction.
Biocatalytic dynamic reductive kinetic resolution of aryl α-chloro β-keto esters: divergent, stereocontrolled synthesis of diltiazem, clentiazem, and siratiazem
Authors: Yue Xiaoping , Li Yitong , Liu Minjie , Sang Di , Huang Zedu , Chen Fener
Published: July 2022

A ketoreductase (KRED)-catalyzed dynamic reductive kinetic resolution strategy was developed for the highly stereoselective and green synthesis of anti-aryl α-chloro β-hydroxy esters.
Magnetic cooling: a molecular perspective
Authors: Konieczny Piotr , Sas Wojciech , Czernia Dominik , Pacanowska Aleksandra , Fitta Magdalena , Pełka Robert
Published: July 2022

A general overview of the magnetocaloric effect in molecular magnets including theoretical insights and an account of recent results and future perspectives.
Efficient neutron radiation shielding by boron–lithium imidazolate frameworks
Authors: Li Zhenyu , Han Yue , Wang Aosong , Zhao Dong , Fan Longfei , He Linwei , Zhang Shuya , Cheng Peng , Liu Hanzhou , Chai Zhifang , Wang Shuao
Published: July 2022

Boron–lithium imidazolate frameworks with high thermal stability and excellent resistance capacity exhibit efficient neutron radiation shielding property.
One-step synthesis of uniformly distributed SiOx–C composites as stable anodes for lithium-ion batteries
Authors: Chen Siyu , Xu Yanan , Du Hongbin
Published: July 2022

Uniformly dispersed SiOx–C@CNT composites synthesized using a simple solution method exhibit excellent cycling stability.
CRISPR/Cas12a-mediated electrochemiluminescence platform for environmental and human serum SARS-CoV-2 RNA monitoring using a self-enhanced ruthenium complex linked to zeolitic imidazole framework-8
Authors: Yang Fan , Wang Wei , Zhang Mei , Tao Wenxin , Wang Youwang , Shi Jiameng , Ding Yuedi , Xie Minhao , Zhang Sai , Fan Zhenqiang , Zhang Kai
Published: July 2022

Monitoring of SARS-CoV-2 RNA using self-enhancing ruthenium compounds attached to ZIF-8 and CRISPR–Cas12a trans-cleavage properties.
Maintaining the momentum in cryoEM for biological discovery
Authors: Halfon Yehuda , Aspinall Louie , White Joshua , Jackson Hirst Isobel , Wang Yiheng , Darrow Michele C. , Muench Stephen P. , Thompson Rebecca F.
Published: July 2022

Cryo-electron microscopy (cryoEM) has been transformed over the last decade, with continual new hardware and software tools coming online, pushing the boundaries of what is possible and the nature and complexity of projects that can be undertaken.
A nano-structured nickel trithiocarbonate complex supported on g-C3N4 as an efficient electrocatalyst for urea electro-oxidation
Authors: Ghosh Debojit , Banerjee Rumeli , Bhadu Gopala R. , Bhaduri Samanka Narayan , Mondal Anup , Srivastava Divesh N. , Biswas Papu
Published: July 2022

Urea electro-oxidation in alkaline medium catalysed by nickel trithiocarbonate complex and g-C3N4 composite.
4-Aminopyrazolopyrimidine scaffold and its deformation in the design of tyrosine and serine/threonine kinase inhibitors in medicinal chemistry
Authors: Chen Xiaolu , Huang Yajiao , Xu Wanghan , Cai Yuepiao , Yang Yuanrong
Published: July 2022

Deformation of the 4-aminopyrazolopyrimidine scaffold in designing small-molecule inhibitors.
Bias-dependent hole transport through a multi-channel silicon nanowire transistor with single-acceptor-induced quantum dots
Authors: Chen Jundong , Han Weihua , Zhang Yanbo , Zhang Xiaodi , Ge Yandong , Guo Yangyan , Yang Fuhua
Published: July 2022

We demonstrated that a lightly boron-doped multi-channel silicon nanowire transistor could exhibit the gate-modulated transition of bias-dependent zero-dimensional and one-dimensional hole transport characteristics.
Dual chaos encryption for color images enabled in a WGM–random hybrid microcavity
Authors: Zhai Tianrui , Yan Jiuhu , Shi Xiaoyu , Ruan Jun , Tong Junhua , Liang Ningning
Published: July 2022

A fibrous internally integrated WGM–random hybrid cavity is first proposed, in which WGM and random lasing modes can coexist and interplay. Their free transformation provides an advanced dual chaotic image encryption system for color images.
Ag@Pd bimetallic structures for enhanced electrocatalytic CO2 conversion to CO: an interplay between the strain effect and ligand effect
Authors: Chen Zuolong , Wang Xiyang , Wang Lei , Wu Yimin A.
Published: July 2022

Pd overlayer content in Ag@Pd bimetallic nanoparticles determines the strain profile and CO2 conversion performance.
High-level information encryption based on optical nanomaterials with multi-mode luminescence and dual-mode reading
Authors: Liu Lin , Peng Shanshan , Lin Peng , Wang Ruoping , Zhong Hongyun , Sun Xia , Song Liang , Shi Junpeng , Zhang Yun
Published: July 2022

High-level information encryption based on a visible up-conversion and invisible persistent luminescence material.
Mechanism of the Fe(iii)-catalyzed synthesis of hexahydropyrimidine with α-phenylstyrene: a DFT study
Authors: Cheng Yaxuan , Yang Siwei , Zhao Chaoyu , Liu Huiling
Published: July 2022

It is very important to develop multiple C–H substitution reactions of simple alkenes to obtain complex unsaturated components.
A novel metal–organic framework of Ba–hemin with enhanced cascade activity for sensitive glucose detection
Authors: Yi Jintao , Han Xianqin , Gao Fengying , Cai Le , Chen Ying , Deng Xiulong , Li Xun , Xue Jun , Zhou Hui
Published: July 2022

The Ba–hemin@GOX composite is used for sensitive glucose detection.
Conceptual density functional theory under pressure: Part I. XP-PCM method applied to atoms
Authors: Eeckhoudt J. , Bettens T. , Geerlings P. , Cammi R. , Chen B. , Alonso M. , De Proft F.
Published: July 2022

Conceptual DFT has provided a framework in which to study chemical reactivity. Since high pressure is more and more a tool to control reactions and fine-tune chemical properties, this variable is introduced into the CDFT framework.
Macrophage-targeting oligopeptides from Mortierella alpina
Authors: Wurlitzer Jacob M. , Stanišić Aleksa , Ziethe Sebastian , Jordan Paul M. , Günther Kerstin , Werz Oliver , Kries Hajo , Gressler Markus
Published: July 2022

Specificity profiling of a nonribosomal peptide synthetase of an early diverging fungus revealed high substrate flexibility. Feeding studies with click-functionalised amino acids enabled the production of fluorescent peptides targeting macrophages.
Cyclometalated iridium-coumarin ratiometric oxygen sensors: improved signal resolution and tunable dynamic ranges
Authors: Wu Yanyu , Sutton Gregory D. , Halamicek Michael D. S. , Xing Xinxin , Bao Jiming , Teets Thomas S.
Published: July 2022

Cyclometalated iridium(iii) coumarin complexes with improved signal resolution for ratiometric oxygen sensing are described. Dynamic ranges are tunable over >2 orders of magnitude.
Reversing the dendrite growth direction and eliminating the concentration polarization via an internal electric field for stable lithium metal anodes
Authors: Ma Yue , Wu Feng , Chen Nan , Ma Yitian , Yang Chao , Shang Yanxin , Liu Hanxiao , Li Li , Chen Renjie
Published: July 2022

An internal electric field is built between the anode and the Au-modified separator to eliminate the concentration gradient of Li+ and reverse the dendrite growth direction.
Derivative voltammetry: a simple tool to probe reaction selectivity in photoelectrochemical cells
Authors: Plainpan Nukorn , Boudoire Florent , Sivula Kevin
Published: July 2022

We demonstrate the use of a derivative voltammogram method to predict the selectivity of the photo-driven oxidation of 5-hydroxymethylfurfural (HMF) on a WO3 photoanode using only information obtained from the linear sweep voltammogram (LSV).
Non-noble electrocatalysts discovered by scaling relations of Gibbs-free energies of key oxygen adsorbates in water oxidation
Authors: Park Jihyeon , Kang Sinwoo , Lee Jaeyoung
Published: July 2022

AI designs Fe8.7Ni91.3 catalysts for OER in alkaline media. Forty million different empirical equations including OER descriptors were scored for evaluation by AI. The best-scored equation among them provided the minimum overpotential as e−1.
An ultrathin amorphous defective co-doped hematite passivation layer derived via an in situ electrochemical method for durable photoelectrochemical water oxidation
Authors: Fathabadi Milad , Qorbani Mohammad , Sabbah Amr , Quadir Shaham , Huang Chih-Yang , Chen Kuei-Hsien , Chen Li-Chyong , Naseri Naimeh
Published: July 2022

Owing to the passivation of surface states, low surface-potential fluctuations, and low charge-transfer resistance, an in situ electrochemically passivated photoanode shows higher photoelectrochemical performance and outstanding stability for ∼100 h.
Rational design of double-shelled Cu2MoS4@N-doped carbon hierarchical nanoboxes toward fast and stable sodium-ion batteries
Authors: Yan Bo , Lin Lichen , Sun Chang , Gao Lin , Tao Huachao , Zhang Lulu , Zhong Shengkui , Li Xifei , Yang Xuelin
Published: July 2022

Double-shelled Cu2MoS4@NC nanoboxes, composed of an outer shell of N-doped carbon supported on the inner shell of hierarchical Cu2MoS4 nanosheets, are synthesized by a delicate template-based strategy and exhibit enhanced sodium storage performance.
Improving printability of hydrogel-based bio-inks for thermal inkjet bioprinting applicationsviasaponification and heat treatment processes
Authors: Suntornnond Ratima , Ng Wei Long , Huang Xi , Yeow Chuen Herh Ethan , Yeong Wai Yee
Published: July 2022

A two-step bio-ink modification process developed in this work is a facile method to produce printable hydrogel-based bio-inks for inkjet bioprinting that can be potentially used for fundamental cell–cell and cell–material interaction studies.
Real-time, sensitive and simultaneous detection of GSH and Cys/Hcy by 8-substituted phenylselenium BODIPYs: a structure–activity relationship
Authors: Mei Yuan , Song Qin-Hua
Published: July 2022

A series of BODIPY-based fluorescent probes were developed for the rapid and sensitive detection of biothiols. A structure–activity relationship was established from fivep-substituted phenylselenium (R = NO2, F, H, OCH3or N(CH2CH2)2O) BODIPYs.
A temperature‐compensated linear GaAs HBT power amplifier for small‐cell applications in −25 to 125∘C$^\circ \rm C$ lunar environment
Authors: Li Jiajin , Zhang Gary , Yang Chang
Published: July 2022

A two‐stage 920–960 MHz power amplifier (PA) in GaAs heterojunction bipolar transistor (HBT) process is demonstrated for small‐cell communications in the lunar environment. To cope with the temperature fluctuations during lunar days, a novel complementary to absolute temperature (CTAT) biasing scheme is proposed for the PA to achieve an ultra‐wide‐range temperature compensation. Moreover, to meet the linearity requirements of the small‐cell applications while producing high output power, a band‐stop filter is employed in the biasing circuit of the second stage to reduce the AM– AM distortions. Over the temperature range of −25 to 125°C, the PA is capable of operating for the small‐cell applications over a gain ranging from 30.2 to 32.8 dB. The proposed PA achieves 24.5 dBm linear power with −47 dBc adjacent channel leakage ratio (ACLR) and a PAE of 15%.
FAUST
Authors: Vastel C. , Alves F. , Ceccarelli C. , Bouvier M. , Jiménez-Serra I. , Sakai T. , Caselli P. , Evans L. , Fontani F. , Le Gal R. , Chandler C. J. , Svoboda B. , Maud L. , Codella C. , Sakai N. , Lόpez-Sepulcre A. , Moellenbrock G. , Aikawa Y. , Balucani N. , Bianchi E. , Busquet G. , Caux E. , Charnley S. , Cuello N. , De Simone M. , Dulieu F. , Durân A. , Fedele D. , Feng S. , Francis L. , Hama T. , Hanawa T. , Herbst E. , Hirota T. , Imai M. , Isella A. , Johnstone D. , Lefloch B. , Loinard L. , Maureira M. , Murillo N. M. , Mercimek S. , Mori S. , Menard F. , Miotello A. , Nakatani R. , Nomura H. , Oba Y. , Ohashi S. , Okoda Y. , Ospina-Zamudio J. , Oya Y. , Pineda J. E. , Podio L. , Rimola A. , Cox D. Segura , Shirley Y. , Testi L. , Viti S. , Watanabe N. , Watanabe Y. , Witzel A. , Xue C. , Zhang Y. , Zhao B. , Yamamoto S.
Published: July 2022

Aims. Methanol is a ubiquitous species commonly found in the molecular interstellar medium. It is also a crucial seed species for the build-up of chemical complexity in star forming regions. Thus, understanding how its abundance evolves during the star formation process and whether it enriches the emerging planetary system is of paramount importance.

Methods. We used new data from the ALMA Large Program FAUST (Fifty AU STudy of the chemistry in the disc/envelope system of solar protostars) to study the methanol line emission towards the [BHB2007] 11 protobinary system (sources A and B), where a complex structure of filaments connecting the two sources with a larger circumbinary disc has previously been detected.

Results. Twelve methanol lines have been detected with upper energies in the [45–537] K range along with one 13CH3OH transition and one methyl formate (CH3OCHO) line blended with one of the methanol transitions. The methanol emission is compact (FWHM ~ 0.5″) and encompasses both protostars, which are separated by only 0.2″ (28 au). In addition, the overall methanol line emission presents three velocity components, which are not spatially resolved by our observations. Nonetheless, a detailed analysis of the spatial origin of these three components suggests that they are associated with three different spatial regions, with two of them close to 11B and the third one associated with 11A. A radiative transfer analysis of the methanol lines gives a kinetic temperature of [100–140] K, an H2 volume density of 106–107 cm−3 and column density of a few 1018 cm−2 in all three components with a source size of ~0.15″. Thus, this hot and dense gas is highly enriched in methanol with an abundance as high as 10−5. Using previous continuum data, we show that dust opacity can potentially completely absorb the methanol line emission from the two binary objects.

Conclusions. Although we cannot firmly exclude other possibilities, we suggest that the detected hot methanol is resulting from the shocked gas from the incoming filaments streaming towards [BHB2007] 11A and B, respectively. Higher spatial resolution observations are necessary to confirm this hypothesis.
Diagnostik von Motilitätsstörungen des Ösophagus – Bedeutung der neuen Chicago-Klassifikation v4.0
Authors: Müller Michaela , Denzer Ulrike W. , Kreuser Nicole , Thieme René , Hoffmeister Albrecht , Feisthammel Juergen , Niebisch Stefan , Gockel Ines
Published: July 2022

Ösophagusmotilitätsstörungen sind Erkrankungen, bei denen es aufgrund einer Veränderung der neuromuskulären Strukturen zu Fehlfunktionen des Schluckakts kommt. Das Leitsymptom ist daher die Dysphagie für feste und/oder flüssige Speisen, häufig begleitet von Symptomen wie Thoraxschmerz, Regurgitation, Sodbrennen und Gewichtsverlust. Die Ösophagusmanometrie ist der Goldstandard in der Diagnostik. Endoskopie und Radiologie dienen dem Ausschluss entzündlicher oder maligner Veränderungen.

Durch die Einführung der hochauflösenden Ösophagusmanometrie (HRM) hat sich die Diagnostik der Ösophagusmotilitätsstörungen verbessert und mit der Chicago-Klassifikation zu einer neuen Einteilung geführt, die im letzten Jahrzehnt mehrfach modifiziert wurde, zuletzt 2021 mit der Chicago-Klassifikation v4.0. Verglichen mit der Vorversion v3.0 finden sich einige wichtige Änderungen, die anhand der im klinischen Alltag wichtigsten Ösophagusmotilitätsstörungen vorgestellt werden.
Diagnostik und Therapie als Mitursache für die
Chronifizierung von Schmerzerkrankungen des Bewegungssystems –
Iatrogenisierung im klinischen Alltag: eine Fallvorstellung
Authors: Vitt Esther Maria , Niemier Kay , Brinkers Michael
Published: July 2022

Chronische Schmerzen sind häufig. Diagnostisches und therapeutisches
Vorgehen kann zur Chronifizierung von Schmerzen beitragen (Iatrogenisierung).
Verschiedene Mechanismen, die zur Iatrogenisierung führen sind bekannt.
Das Wissen um diese Effekte ist essenziell um Iatrogenisierung zu vermeiden,
oder die Auswirkungen auf unsere Patienten abzumildern.

Anhand eines typischen Falls aus der stationären multimodalen
Schmerztherapie werden verschiedene Mechanismen der Iatrogenisierung aufgezeigt
und Vermeidungsstrategien diskutiert.
Real‐world experience for the outcomes and costs of treating hepatitis C patients: Results from the German Hepatitis C-Registry (DHC-R)
Authors: Krüger Kathrin , Rossol Siegbert , Krauth Christian , Buggisch Peter , Mauss Stefan , Stoehr Albrecht , Klinker Hartwig , Böker Klaus , Teuber Gerlinde , Stahmeyer Jona
Published: July 2022

Background & Aims With long-term consequences like the development of liver cirrhosis and hepatocellular carcinoma, chronic hepatitis C virus (HCV) infection is associated with a significant health burden. Information on HCV treatment outcomes and costs in routine care is still rare, especially for subgroups. The aim of this study was to analyse the treatment outcomes and costs of subgroups in routine care and to compare them over time with previous analyses.

Methods Data were derived from a noninterventional study including a subset of 10298 patients receiving DAAs with genotypes 1 and 3. Sociodemographic, clinical parameters and costs were collected using a web-based data recording system. The total sample was subdivided according to treatment regimen, cirrhosis status as well as present HIV infection and opioid substitution treatment (OST).

Results 95% of all patients achieved SVR. Currently used DAA showed higher SVR-rates and less adverse events (AE) compared to former treatments. Concerning subgroups, cirrhotic patients, HIV-coinfected patients and OST patients showed lower but still high SVR-rates. In comparison, cirrhotic had considerably longer treatment duration and more frequent (serious) AE. Overall, average treatment costs were €48470 and costs per SVR were €51129; for currently used DAAs costs amounted to €30330 and costs per SVR to €31692. After the end of treatment, physical health is similar to the general population in all patients except cirrhotic. Mental health remains far behind in all subgroups, even for currently used DAA.

Conclusions Over time, some relevant factors developed positively (SVR-rates, costs, treatment duration, adverse events, health-related quality of life (HRQoL)). Further research on HRQoL, especially on mental health, is necessary to evaluate the differences between subgroups and HRQoL over time and to identify influencing factors.
Mid-term Follow-Up after Closed Reduction in Developmental Dysplastic Hips
Authors: Walter Sebastian G. , Ossendorff Robert , Bornemann Rahel , Zarghooni Kourosh , Peterlein Christian Dominik , Placzek Richard
Published: July 2022

Purpose Closed reduction and subsequent spica casting is the gold standard for treatment of unstable or dislocated developmental dysplastic hips (DDHs). There are few data on
mid-term results after treatment of DDH, especially on closed reduction.

Methods Thirty-one consecutive patients with unstable or dislocated hips (n = 36) that were treated by fluoroscopic, contrast agent-supported closed reduction and spica casting were
included and evaluated clinically and radiologically 2 and 5 years after treatment.

Results After 2 and 5 years, there were no significant differences between healthy and successfully treated hips that were detectable with respect to acetabular coverage (AC) angle,
center-edge angle, and clinical stability of the hip. There was a significant difference at the 2-year follow-up between healthy hips and hips that needed to undergo secondary open reduction
surgery (n = 4) with respect to the AC angle (p < 0.001).

Conclusion Closed reduction in DDHs results in acceptable clinical and radiological results in the mid-term follow-up. It remains unclear why some patients with subsequent
sonographically matured hips show secondary deterioration and recurrence of dysplasia.
Effects of Pharmacokinetic Gene Variation on Therapeutic Drug Levels
and Antidepressant Treatment Response
Authors: Scherf-Clavel Maike , Weber Heike , Wurst Catherina , Stonawski Saskia , Hommers Leif , Unterecker Stefan , Wolf Christiane , Domschke Katharina , Rost Nicolas , Brückl Tanja , Lucae Susanne , Uhr Manfred , Binder Elisabeth B. , Menke Andreas , Deckert Jürgen
Published: July 2022

Introduction Pharmacogenetic testing is proposed to minimize adverse
effects when considered in combination with pharmacological knowledge of the
drug. As yet, limited studies in clinical settings have investigated the
predictive value of pharmacokinetic (pk) gene variation on therapeutic drug
levels as a probable mechanism of adverse effects, nor considered the combined
effect of pk gene variation and drug level on antidepressant treatment
response.

Methods Two depression cohorts were investigated for the relationship
between pk gene variation and antidepressant serum concentrations of
amitriptyline, venlafaxine, mirtazapine and quetiapine, as well as treatment
response. For the analysis, 519 patients (49% females; 46.6±14.1
years) were included.

Results Serum concentration of amitriptyline was associated with
CYP2D6 (higher concentrations in poor metabolizers compared to normal
metabolizers), of venlafaxine with CYP2C19 (higher concentrations in
intermediate metabolizers compared to rapid/ultrarapid metabolizers) and
CYP2D6 (lower metabolite-to-parent ratio in poor compared to
intermediate and normal metabolizers, and intermediate compared to normal and
ultrarapid metabolizers). Pk gene variation did not affect treatment
response.

Discussion The present data support previous recommendations to reduce
starting doses of amitriptyline and to guide dose-adjustments via therapeutic
drug monitoring in CYP2D6 poor metabolizers. In addition, we propose including
CYP2C19 in routine testing in venlafaxine-treated patients to improve
therapy by raising awareness of the risk of low serum concentrations in CYP2C19
rapid/ultrarapid metabolizers. In summary, pk gene variation can predict
serum concentrations, and thus the combination of pharmacogenetic testing and
therapeutic drug monitoring is a useful tool in a personalized therapy approach
for depression.
Role of PAX7 Gene rs766325 and rs4920520 Polymorphisms in the Etiology of Non-syndromic Cleft Lip and Palate: A Genetic Study
Authors: Khan Mahamad Irfanulla , CS Prashanth , Srinath Narasimhamurty
Published: July 2022

Non-syndromic cleft lip and palate (NSCLP) is one of the most common birth defects in humans with an overall prevalence of ∼1 in 700 live births around the world. The etiology of NSCLP is complex involving multiple genes, environmental factors, and gene-to-gene interactions. Several genome-wide associations (GWA) studies have shown the association of the paired box 7 (PAX7) gene in the etiology of cleft lip and palate in different populations worldwide. However, there are no reported studies on the association between the rs766325 and rs4920520 polymorphisms and the risk of developing NSCLP in the Indian population. Hence, the present study aimed to test for the probable association between rs766325 and rs4920520 polymorphisms among NSCLP Indian population using a case-parent trio design. Forty case-parent trios were selected from the cleft lip and palate center based on the inclusion and exclusion criteria. Genomic DNA was isolated from the cases and their parents. The rs766325 and rs4920520 polymorphisms of the PAX7 gene were analyzed for their association using the MassARRAY analysis. The statistical analysis was done using the PLINK software. The rs766325 and rs4920520 polymorphisms were tested for the Hardy–Weinberg equilibrium. None of the polymorphisms showed any statistical significance. Hence, the rs766325 and rs4920520 polymorphisms of the PAX7 gene were found to be not associated with NSCLP in the Indian case-parent trios.
Exploring Psychosocial Concerns and Needs of Ventilator and Nonventilator Caregivers in the Emergency and Trauma Care Setting
Authors: Kanmani Tiruchengode R. , Raju Birudu , Pallerla Srikanth , Mech Pallavi , Jacob Annmary , Makkar Suffi
Published: July 2022

Introduction Caregivers of traumatic brain injury (TBI) survivors in ventilators and nonventilator undergo psychological distress and their concerns and needs are secondary to patient care. Thus, this study aimed to explore the day-to-day concerns of the caregivers of ventilator and nonventilator survivors of TBI.

Materials and Methods A descriptive research method with a qualitative and quantitative approach was adopted. Overall, 100 adult caregivers (ventilator care, n = 50), (nonventilator care, n = 50) providing care for patients diagnosed and suffering from TBI were recruited using a cross-sectional survey method. Percentage, mean, standard deviation for continuous variables, and the simple thematic analysis were used for qualitative data.

Results The results showed that mild depression (9.54 ± 3.83) and mild anxiety (9.90 ± 4.22) were present in caregivers who were providing care for ventilator patients. However, no signs of depression (4.78 ± 2.30) and anxiety levels (2.90 ± 2.60) were found in the nonventilator caregivers. The qualitative results showed that social concerns such as marriage, work, psychological worry, and difficulty in decision making were highly present in caregivers.

Conclusion The study findings indicates that psychosocial intervention to be considered as an essential service in the neurotrauma unit to address crisis and support for the caregivers, family members, and patients from the holistic care perspective by medical and psychiatric social workers.
The Impact of Alpha Variant (B.1.1.7), Viral Load, and Age on the Clinical Course of Pediatric COVID-19 Patients
Authors: Unalan-Altintop Tugce , Celep Gokce , Milletli-Sezgin Fikriye , Onarer Pelin , Gozukara Melih , Bilgic Isıl , Onal Esra , Can Muhammed Enis , Demir Havva İpek
Published: July 2022

Objective The research on severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) mainly consists of adult patients, leaving its impact on children understudied. This study aims to investigate the correlations between viral load, clinical course, age, and Alpha variant (B.1.1.7) in children.

Methods The study was conducted on children under the age of 18 years, who were admitted to Amasya University Sabuncuoglu Serefeddin Research and Training Hospital in Turkey between February and April 2021. ΔCt values, which were obtained by real-time polymerase chain reaction (PCR), were analyzed to estimate the viral loads of the patients. Alpha variant (B.1.1.7) positivity was determined by real-time PCR.

Results There was no difference between estimated viral loads of different clinical courses (p > 0.05), or between asymptomatic and symptomatic patients (p > 0.05). Viral loads were found to decrease with increasing age (p = 0.002). Also, a higher rate of symptomatic disease was found in children under the age of 4 years (p < 0.05). Alpha variant (B.1.1.7) was not found to be associated with severe disease in children (p > 0.05).

Conclusion Our results demonstrate higher viral loads and symptomatic disease in children under the age of 4 years. Alpha variant (B.1.1.7) was not found to be related to disease severity. There has not been a consensus on the vaccination of the pediatric population worldwide. More studies are needed to understand the viral kinetics of SARS-CoV-2 and its severity on children to build effective vaccination strategies in children as public health restrictions are eased.