bluuebunny/crossref_metadata_2025_split huggingface dataset:
Disinhibition domain and facets uniquely predict changes in depressive symptoms and psychosocial functioning
Authors: Ro Eunyoe , Vittengl Jeffrey R. , Jarrett Robin B. , Clark Lee Anna 
Published: May 2023

AbstractThis study aimed to understand the role of disinhibition (low conscientiousness)—in conjunction with the other major personality traits of negative affectivity, detachment, antagonism, and psychoticism—in predicting changes in depressive symptoms and psychosocial functioning. Both the disinhibition trait domain and its primary facets (i.e., irresponsibility, impulsivity, and distractibility) were examined. In a large sample (Time 1 N = 605, Time 2 N = 497) of psychiatric outpatients and high‐risk community residents, personality traits, depressive symptoms (both self‐reported and interviewer‐rated), and psychosocial functioning levels (i.e., daily functioning, interpersonal functioning, health‐related quality of life, and global quality of life) were collected across two time points. Results showed that the disinhibition domain was the strongest predictor of changes in depressive symptoms and general quality of life levels. Disinhibition facets also predicted changes in depressive symptoms but showed a less consistent pattern compared to the broader trait domain. Finally, the irresponsibility and distractibility facets significantly and uniquely explained changes in interpersonal functioning. The study highlights the importance of assessing the disinhibition trait rather than only negative and positive affectivity (which are well‐known correlates of depression), for understanding changes in depressive symptoms and psychosocial functioning. The findings identify potential targets in psychotherapy for individuals with disinhibition traits and depressive disorders.
De novo protein design by inversion of the AlphaFold structure prediction network
Authors: Goverde Casper A. , Wolf Benedict , Khakzad Hamed , Rosset Stéphane , Correia Bruno E. 
Published: May 2023

AbstractDe novo protein design enhances our understanding of the principles that govern protein folding and interactions, and has the potential to revolutionize biotechnology through the engineering of novel protein functionalities. Despite recent progress in computational design strategies, de novo design of protein structures remains challenging, given the vast size of the sequence‐structure space. AlphaFold2 (AF2), a state‐of‐the‐art neural network architecture, achieved remarkable accuracy in predicting protein structures from amino acid sequences. This raises the question whether AF2 has learned the principles of protein folding sufficiently for de novo design. Here, we sought to answer this question by inverting the AF2 network, using the prediction weight set and a loss function to bias the generated sequences to adopt a target fold. Initial design trials resulted in de novo designs with an overrepresentation of hydrophobic residues on the protein surface compared to their natural protein family, requiring additional surface optimization. In silico validation of the designs showed protein structures with the correct fold, a hydrophilic surface and a densely packed hydrophobic core. In vitro validation showed that 7 out of 39 designs were folded and stable in solution with high melting temperatures. In summary, our design workflow solely based on AF2 does not seem to fully capture basic principles of de novo protein design, as observed in the protein surface's hydrophobic vs. hydrophilic patterning. However, with minimal post‐design intervention, these pipelines generated viable sequences as assessed experimental characterization. Thus, such pipelines show the potential to contribute to solving outstanding challenges in de novo protein design.
Molecular determinants of Hsp90 dependence of Src kinase revealed by deep mutational scanning
Authors: Nguyen Vanessa , Ahler Ethan , Sitko Katherine A. , Stephany Jason J. , Maly Dustin J. , Fowler Douglas M. 
Published: May 2023

AbstractHsp90 is a molecular chaperone involved in the refolding and activation of numerous protein substrates referred to as clients. While the molecular determinants of Hsp90 client specificity are poorly understood and limited to a handful of client proteins, strong clients are thought to be destabilized and conformationally extended. Here, we measured the phosphotransferase activity of 3929 variants of the tyrosine kinase Src in both the presence and absence of an Hsp90 inhibitor. We identified 84 previously unknown functionally dependent client variants. Unexpectedly, many destabilized or extended variants were not functionally dependent on Hsp90. Instead, functionally dependent client variants were clustered in the αF pocket and β1–β2 strand regions of Src, which have yet to be described in driving Hsp90 dependence. Hsp90 dependence was also strongly correlated with kinase activity. We found that a combination of activation, global extension, and general conformational flexibility, primarily induced by variants at the αF pocket and β1–β2 strands, was necessary to render Src functionally dependent on Hsp90. Moreover, the degree of activation and flexibility required to transform Src into a functionally dependent client varied with variant location, suggesting that a combination of regulatory domain disengagement and catalytic domain flexibility are required for chaperone dependence. Thus, by studying the chaperone dependence of a massive number of variants, we highlight factors driving Hsp90 client specificity and propose a model of chaperone‐kinase interactions.
Key substrate recognition residues in the active site of cystathionine beta‐synthase from Toxoplasma gondii
Authors: Conter Carolina , Favretto Filippo , Dominici Paola , Martinez‐Cruz Luis Alfonso , Astegno Alessandra 
Published: May 2023

AbstractCystathionine β‐synthase (CBS) catalyzes the condensation of l‐serine and l‐homocysteine to give l‐cystathionine in the transsulfuration pathway. Recently, a few O‐acetylserine (l‐OAS)‐dependent CBSs (OCBSs) have been found in bacteria that can exclusively function with l‐OAS. CBS from Toxoplasma gondii (TgCBS) can efficiently use both l‐serine and l‐OAS to form l‐cystathionine. In this work, a series of site‐specific variants substituting S84, Y160, and Y246 with hydrophobic residues found at the same positions in OCBSs was generated to explore the roles of the hydroxyl moieties of these residues as determinants of l‐serine/l‐OAS preference in TgCBS. We found that the S84A/Y160F/Y246V triple mutant behaved like an OCBS in terms of both substrate requirements, showing β‐replacement activity only with l‐OAS, and pH optimum, which is decreased by ~1 pH unit. Formation of a stable aminoacrylate upon reaction with l‐serine is prevented by the triple mutation, indicating the importance of the H‐bonds between the hydroxyl groups of Y160, Y246, and S84 with l‐serine in formation of the intermediate. Analysis of the independent effect of each mutation on TgCBS activity and investigation of the protein–aminoacrylate complex structure allowed for the conclusion that the hydroxyl group of Y246 has a major, but not exclusive, role in controlling the l‐serine preference by efficiently stabilizing its leaving group. These studies demonstrate that differences in substrate specificity of CBSs are controlled by natural variations in as few as three residue positions. A better understanding of substrate specificity in TgCBS will facilitate the design of new antimicrobial compounds.
Lentinan alleviates sciatic nerve injury by promoting autophagy to remove myelin fragments
Authors: Xiao Haili , Wei Chao , Liu Huiying , Li Zhiqiang , Zheng Cihua , Luo Jun 
Published: May 2023

AbstractLentinan, a natural drug with wide‐ranging pharmacological activities, can regulate autophagy—the process through which Schwann cells (SCs) eliminate myelin fragments after peripheral nerve injury (PNI). However, the effect of lentinan after PNI and the role of accelerated myelin debris removal via autophagy in this process are unclear. This study examined the effect of lentinan on rat sciatic nerve repair following crush injury and the underlying mechanisms. After the successful establishment of the sciatic nerve compression injury model, group‐specific treatments were performed. The treatment group received 20 mg/kg lentinan via intraperitoneal injection, while the model group was treated with normal saline. The recovery in each group was then evaluated. Further, a rat SC line (RSC96) was cultured in medium with/without lentinan after supplementation with homogenous myelin fractions to evaluate the removal of myelin particles. Our results showed that lentinan promotes autophagic flux in vivo via the AMPK/mTOR signaling pathway, accelerates the clearance of myelin debris by SCs, and inhibits neuronal apoptosis, thereby promoting neurological recovery. Similarly, in vitro experiments showed that lentinan promotes the phagocytosis of myelin debris by SCs. In conclusion, our results suggest that lentinan primarily promotes nerve regeneration by accelerating the autophagic clearance of myelin debris in SCs, and this process is likely regulated by the AMPK/mTOR signaling pathway. Therefore, this study provides compelling evidence that lentinan may be a cost‐effective and natural treatment agent for PNI.
A hazard analysis of heavy CNC machine tools based on fusion fault correlation
Authors: Chen Hongxia , Zhang Junfeng , Guo Chuncheng , Li Hongyue , Li Chenguang 
Published: May 2023

AbstractThis paper presents an analysis of the fault correlation between CNC machine tool subsystems using decision laboratory analysis and the House of Reliability (HoR) methodology. Initially, the maintenance information of the machine tool and other hazard indicators is comprehensively analyzed based on the cognitive best worst method (CBWM) to assign weights of hazard indicators. The HoR method is then employed to perform fault correlation fusion, which results in comprehensive hazard analysis results of the machine tool subsystems considering the fault correlation. Finally, the results obtained from the fusion fault correlation and the traditional hazard analysis are compared. The results indicate that the proposed method can highlight the relatively important subsystems and the most vulnerable parts of the machine tools. Overall, the hazard analysis results of this paper contribute to the safe and reliable operational and maintenance optimization of CNC machine tools.
Use of postpartum intrauterine contraceptive device among women in northern Uganda: A cross‐sectional study
Authors: Okullo Augustine , Amongin Dinah , Izudi Jonathan 
Published: May 2023

AbstractIntroductionThe aim of this study was to determine the prevalence and factors associated with postpartum intrauterine contraceptive device use among postpartum mothers in Lira district, northern Uganda.MethodsWe designed a cross‐sectional study among postpartum mothers with the outcome as postpartum intrauterine contraceptive device use defined as the insertion of an intrauterine contraceptive device within 10 min to 48 h following placental delivery. Data were collected using a researcher‐administered structured questionnaire. We descriptively summarized numerical data using the mean and the standard deviation and categorical data using frequency and percentages. We performed bivariate analysis using either the χ2 test or Fisher's exact test, and determined factors associated with the outcome using binary logistic regression analysis at a 5% level of statistical significance. We reported the results as adjusted odds ratio (aOR) and 95% confidence interval (CI).ResultsOf 384 postpartum women studied, 37 (9.6%) had used a postpartum intrauterine contraceptive device and the associated factors included maternal age <35 years with an aOR of 0.12 (95% CI: 0.02, 0.72), parity ≥3 with aOR of 4.25 (95% CI: 1.79, 11.03), at least secondary level of education with aOR of 0.27 (95% CI: 0.07, 0.92) and knowledge of adverse effects of a postpartum intrauterine contraceptive device with aOR of 9.56 (95% CI: 4.13, 24.36).ConclusionsThe prevalence of postpartum intrauterine contraceptive device use is low in this setting. Interventions to improve the use of a postpartum intrauterine contraceptive device such as health education should target younger and multiparous women including those without adequate knowledge about it.
Tracking periodic parametric references using model predictive control
Authors: Sánchez Ignacio J. , D'Jorge Agustina , Limache Alejandro C. , González Alejandro H. , Ferramosca Antonio 
Published: May 2023

AbstractThis paper presents a model predictive controller for tracking periodic parametric reference curves. The controller is formulated in a single layer so that the time‐parameterization of the reference curve, the trajectory planning, and the trajectory tracking tasks are solved in a single optimization problem which is computed at each sampling time. The auxiliary state and input trajectories are introduced into the optimization problem as decision variables, which become the planned trajectory to be effectively followed. By design, the closed‐loop system guarantees of recursive feasibility of the optimization problem while being able to handle arbitrary changes of reference during execution time. Such properties are discussed in detail, and new results on the asymptotic average performance are presented. Simulation results show the benefits of the proposed strategy.
ONIOM Study on the Influence of Aluminium in Propylsulfonic Acid‐functionalized ZSM‐5 for Proton Transfer
Authors: Nadiah Md Ajeman Siti , Maarof Hasmerya , Bahruji Hasliza , Fatimah Zaharah Mustafa Siti 
Published: May 2023

AbstractProton exchange membrane fuel cells (PEMFCs) are promising candidates for clean and efficient power sources. Zeolite nanoparticle membranes have been introduced as potential new membrane materials to improve the performance of PEMFCs. Understanding the proton transport mechanism on zeolite nanoparticle membranes at the atomic level is crucial in developing more efficient PEMFCs. We investigated the influence of aluminium to initiate proton transfer within zeolite fragments by performing geometry conformation of hydrated propylsulfonic acid‐functionalized zeolite ZSM‐5 clusters from one to six water molecules using four different ONIOM schemes; ONIOM(B3LYP:HF) and ONIOM(B3LYP:PM3) in gas phase and within polarizable continuum model (PCM) of water system. Results show that four water molecules are required for second proton dissociation to occur in Al systems, whereas at least five water molecules are needed in their counterpart systems. Analysis of the results suggests that the presence of Al atom in the zeolite backbone increases the electronegativity of the oxygen atom of the sulfonic acid. The oxygen provides an active site for the acidic proton to participate and increased the ability of hydrogen to dissociate itself and form hydronium cations. Our ONIOM calculation proves that ONIOM(B3LYP:PM3) method of calculation provides a reliable result with minimal computational cost.
Synthesis of Amorphous Poly (aryl ether ketone) Resin and its Anti‐Irradiation Properties under Gamma Ray
Authors: Teng Rui , Wang Honghua , Qu Minjie , Zhou Guangyuan 
Published: May 2023

AbstractThe stability of polymer materials used in nuclear environment directly determines the life and reliability of nuclear power equipment. Poly (aryl ether ketone) (PAEK) itself exhibits excellent irradiation resistance which can be widely used. The emphasis of this study lies in designing and synthesizing three different structures of amorphous PAEKs by the solution SN2 nucleophilic polycondensation. The thermodynamic properties and structural changes of the materials under gamma‐ ray (γ‐ray) irradiation were investigated and the irradiation‐resistance mechanism was discussed. The present results illustrate that the performance can be basically stable lower than 108 Gy. Up to 1013 Gy dose, γ‐ray has little effect on the impact resistance and Young ′s modulus of the three materials, the tensile strength and elongation at break decreased with the increase of irradiation dose. No new structures were formed after irradiation, and all the three materials decomposed slightly caused by oxidized.
Triple Action of an Attractive Deep Eutectic Solvent in the Synthesis of Aryl Nitriles and Substituted Triazoles Using a Magnetically Reusable Fe3O4@SiO2@PrNCu Catalyst
Authors: Mobaraki Akbar , Sakhaee Nader , Takallou Ahmad , Habibi Azizollah 
Published: May 2023

AbstractHeterogeneous Cu‐catalyzed cyanation of aryl halides and Click cycloaddition of alkyl halides, sodium azide, and terminal alkynes were optimized to be cost effective and environmentally benign. A green Deep Eutectic Solvent (DES) and Fe3O4@SiO2@PrNCu magnetic catalyst was used. This new DES was designed to acts as both base and reaction promoter, beside its major role as solvent, in the studied Cu‐catalyzed reactions. Additionally, hydrophobic/hydrophilic balance of employed DES, enables easier association of polar or nonpolar reactants in the course of the reactions compared to conventional green but only polar solvent such as water. Therefore, this DES provides better diffusion onto the catalyst‘s surfaces and thus accelerates the catalytic process. Simple experimental procedures with purposeful design and use toward DES accompanied by utilization of green and reusable catalyst could be considered as alternative features in this new protocol compared to existing methods for Cu‐catalyzed reactions.
Synthesis of novel macrocyclic di‐ and tetralactams and their corresponding C‐pivot lariat derivatives
Authors: Abbas Ashraf A. 
Published: May 2023

AbstractA synthesis of novel C‐pivot lariat macrocycles incorporated amide linkages is described. The dipotassium salt of N,N′‐(2‐hydroxypropane‐1,3‐diyl)bis(2‐hydroxybenzamide) is first reacted with a variety of bis(chloro) compounds, and then the hydroxyl groups of these macrocycles are acylated with chloroacetyl chloride to give the corresponding (chloroacetoxy) derivatives. The desired products were produced in good yields through subsequent amination of the latter compounds with morpholine.
TCT‐Mediated Process for the Preparation of Nafamostat Mesylate and Camostat Mesylate
Authors: Ahmed Riyaz , Kumar Gulshan , Mahajan Sheena , Verma Praveen Kumar , Singh Cham Pankaj , Reddy D. Srinivasa , Shankar Ravi , Singh Parvinder Pal 
Published: May 2023

AbstractThe present work describes the s‐trichlorotriazine (TCT)‐mediated formation of highly functionalized ester‐based drugs, namely nafamostat mesylate and camostat mesylate. The TCT‐mediated activation of acids followed by the attack of a hydroxyl group (−OH group) resulted in the formation of ester. The high aqueous solubility of cyanuric acid eases the work‐up process and avoids repetitive washing process (better E‐factor). The present method also avoids using pyridine as a base, and instead of that, N‐methylmorpholine (NMM) was used for the coupling. Moreover, we have also demonstrated the synthesis of key intermediates namely, 4‐guanidinobenzoic acid and 6‐hydroxy‐2‐naphthimidamide from economical and readily available raw materials. The TCT‐mediated coupling provides many advantages in scalability, cost‐effectiveness and environmental friendly handling.
Enhanced Energy Transfer in the Co‐assembly of Donor‐Receptor Polymer Nanoparticles: An Artificial Light Capture System to Trigger Effective Photodynamic Antibacterial Processes
Authors: Li Mengxue , Xu Hanxin , Hou Jinxing , Yang Feihu , Sun Jianxin , Hou Chunxi , Liu Junqiu 
Published: May 2023

AbstractLight‐harvesting system is an important way for capturing, transferring and utilizing light energy. It remains a key challenge to develop highly efficient artificial light‐harvesting systems. Herein, we report a supramolecular co‐assembly based on 5,10,15,20‐tetrakis (4‐hydroxyphenyl) porphyrin (THPP) and fluorescein derivatives as an artificial light‐harvesting systems. The assemblies use fluorescein derivatives as a donor and porphyrin (THPP) as an acceptor unit by covalent linkage and achieved fluorescence resonance energy transfer (FRET) owing to their strong spectral overlap and short distance. Firstly, three linkers of different chain lengths were synthesized through bromoalkane, and three fluorescein derivatives were obtained by connecting the linker and fluorescein through covalent bonds according to the principle of substitution reaction. Then, FRET systems between fluorescein derivatives and THPP were developed. As a result, a nanocapsule with an ultrathin shell designed for mimicking natural light‐harvesting systems was successfully constructed based on the covalent assembly of donor molecule called fluorescein and acceptor molecule called THPP. To our delight, the covalent FRET probes achieved enhanced energy transfer and a longer fluorescence lifetime. The covalent FRET probes also showed the obvious growth inhibition of Staphylococcus aureus cells in photodynamic antibacterial. Therefore, this study provides a new and efficient strategy to construct artificial light‐harvesting systems and they hold great promise for photophysical and photochemical applications.
Ultrasensitive Terahertz Biodetection Enabled by Quasi‐BIC‐Based Metasensors
Authors: Wang Ride , Xu Lei , Huang Lujun , Zhang Xiaobao , Ruan Hao , Yang Xiao , Lou Jing , Chang Chao , Du Xiaohui 
Published: May 2023

AbstractAdvanced sensing devices, highly sensitive, and reliable in detecting ultralow concentrations of circulating biomarkers, are extremely desirable and hold great promise for early diagnostics and real‐time progression monitoring of diseases. Nowadays, the most commonly used clinical methods for diagnosing biomarkers suffer from complicated procedures and being time consumption. Here, a chip‐based portable ultra‐sensitive THz metasensor is reported by exploring quasi‐bound states in the continuum (quasi‐BICs) and demonstrate its capability for sensing low‐concentration analytes. The designed metasensor is made of the designed split‐ring resonator metasurface which supports magnetic dipole quasi‐BIC combining functionalized gold nanoparticles (AuNPs) conjugated with the specific antibody. Attributed to the strong near‐field enhancement near the surface of the microstructure enabled by the quasi‐BICs, light‐analyte interactions are greatly enhanced, and thus the device's sensitivity is boosted significantly. The system sensitivity slope is up to 674 GHz/RIU, allowing for repeatable resolving detecting ultralow concentration of C‐reactive protein (CRP) and Serum Amyloid A (SAA), respectively, down to 1 pM. The results touch a range that cannot be achieved by ordinary immunological assays alone, offering a novel non‐destructive and rapid trace measured approach for next‐generation biomedical quantitative detection systems.