bluuebunny/crossref_metadata_2025 huggingface dataset:
Remediation of lead (II) ions from aqueous solution using composites of iron oxide nanoparticles immobilized on microcrystalline cellulose
Authors: Kumar Bhupender , Dahiya Amarjeet , Babu J. Nagendra , Chowhan L. Raju
Published: May 2023

Magnetic iron oxide nanoparticles immobilized on microcrystalline cellulose (MCC) are studied for the adsorption of Pb(II) ions from an aqueous solution. Composites of iron oxide and MCC were synthesized with a 5%–20% loading of iron (w/w%). The effect of pH, concentration, and contact time was studied. The adsorption isotherms were fitted to nonlinear Langmuir, Freundlich, and Dubinin–Radushkevich (D‐R) isotherms, and kinetics were studied for pseudo‐first and second‐order kinetic fit models. Adsorption of Pb(II) ions increased with increasing pH value up to 5. Maximum adsorption of Pb(II) was observed up to 299.91 mg−1 in D‐R equilibrium for onto MCC‐Iron oxide composite for composite with iron loading of 20% at pH 5.
Character hit reaction animations using physics and inverse kinematics
Authors: Liu Pengfei , Zhou Yang , Wei Xilei , Su Qizhong , Song Weipeng , Kou Qilong , Jin Xiaogang
Published: May 2023

Character hit reaction is an inherent component in game development. Natural hit reactions in games are typically achieved through the use of artist‐created hit animations and motion capture. To improve the realism of impact reactions, game developers combine physics simulation with distinct hit animations based on character statuses. However, there is currently no method that can automatically produce hit reactions based on hit information in game development. To this end, we propose a physics‐driven inverse kinematic method for generating character reaction animations. We postulate that a character's hit reactions are the result of an assault impulse spreading throughout the body and forcing the body to move. Five IK (inverse kinematics) solvers are used to control character poses. Each IK solver is used to control the movement of a different part of the body. The IK solvers, which are used to determine the positions of various bodily parts, are driven by unconstrained physics simulation. Furthermore, physics simulation with constraints is used to fine‐tune the character's movements. Experiment results show that our method outperforms Unreal Engine‐based hit animation and physics simulation.
Quinolyl‐Based PGM Metallarectangles: Antiproliferative Activity, DNA and BSA Protein Interactions, and a Molecular Docking Perspective
Authors: Golding Taryn M. , Omondi Reinner O. , Biswas Supratim , Chakraborty Suparna , Prince Sharon , Smith Gregory S.
Published: May 2023

The increased success of small metal‐containing molecules as pharmaceutical agents has prompted investigations into the pharmacological activity of a different class of metal‐based compounds; supramolecular coordination complexes (SCCs). Such complexes have been extensively investigated for their anticancer activity, with many displaying activities comparable or superior to available clinical chemotherapeutic drugs. Here, we evaluated a series of quinoline‐containing binuclear complexes and metallarectangles for theirin vitroanticancer activity in the hormone receptor positive MCF‐7 and triple negative MDA‐MB‐231 breast cancer cell lines. The preliminary cytotoxic screen, in the MCF‐7 cell line, revealed that the ligand (7‐chloro‐4‐(pyridin‐4‐yl)quinoline,L) and metallarectangle [{Ir(μ‐Cl)(Cp*)}4(μ‐L)2](OTf)4display superior activity to cisplatin, while [{Ru(p‐cymene)}4(μ‐η2‐η2‐C2O4)2(μ‐L)2](OTf)4was more potent than cisplatin in the triple‐negative MDA‐MD‐231 cell line. Upon evaluation in a multidose screen, ligandLand metallarectangle [{Ir(μ‐Cl)(Cp*)}4(μ‐L)2](OTf)4displayed antiproliferative activity almost two‐fold greater than cisplatin in the MCF‐7 cell line, while [{Ru(p‐cymene)}4(μ‐η2‐η2‐C2O4)2(μ‐L)2](OTf)4was over two‐times more active than cisplatin in the MDA‐MB‐231 cell line. Additionally, using the non‐tumorigenic MCF‐12 A breast epithelial cell line, the compounds demonstrate increased selectivity toward breast cancer cells over non‐tumorigenic cells. Furthermore, investigations into the interactions of ligandLand selected complexes with calf thymus DNA (CT‐DNA) and bovine serum albumin (BSA) indicate favourable binding.
Discovery and Biosynthesis of Anthrochelin, a Growth‐Promoting Metallophore of the Human PathogenLuteibacter anthropi
Authors: Büttner Hannah , Hörl Johannes , Krabbe Jana , Hertweck Christian
Published: May 2023

Various human pathogens have emerged from environmental strains by adapting to higher growth temperatures and the ability to produce virulence factors. A remarkable example of a pathoadapted bacterium is found in the genusLuteibacter, which typically comprises harmless soil microbes, yetLuteibacter anthropiwas isolated from the blood of a diseased child. Up until now, nothing has been known about the specialized metabolism of this pathogen. By comparative genome analyses we found thatL. anthropihas a markedly higher biosynthetic potential than other bacteria of this genus and uniquely bears an NRPS gene locus tentatively coding for the biosynthesis of a metallophore. By metabolic profiling, stable isotope labeling, and NMR investigation of a gallium complex, we identified a new family of salicylate‐derived nonribosomal peptides named anthrochelins A–D. Surprisingly, anthrochelins feature a C‐terminal homocysteine tag, which might be introduced during peptide termination. Mutational analyses provided insight into the anthrochelin assembly and revealed the unexpected involvement of a cytochrome P450 monooxygenase in oxazole formation. Notably, this heterocycle plays a key role in the binding of metals, especially copper(II). Bioassays showed that anthrochelin significantly promotes the growth ofL. anthropiin the presence of low and high copper concentrations, which occur during infections.
The Unified Redox Scale for All Solvents: Consistency and Gibbs Transfer Energies of Electrolytes from their Constituent Single Ions
Authors: Radtke Valentin , Priester Denis , Heering Agnes , Müller Carina , Koslowski Thorsten , Leito Ivo , Krossing Ingo
Published: May 2023

We have devised the unified redox scale EabsH2O, which is valid for all solvents. The necessary single ion Gibbs transfer energy between two different solvents, which only can be determined with extra‐thermodynamic assumptions so far, must clearly satisfy two essential conditions: First, the sum of the independent cation and anion values must give the Gibbs transfer energy of the salt they form. The latter is an observable and measurable without extra‐thermodynamic assumptions. Second, the values must be consistent for different solvent combinations. With this work, potentiometric measurements on silver ions and on chloride ions show that both conditions are fulfilled using a salt bridge filled with the ionic liquid [N2225][NTf2]: if compared to the values resulting from known pKL values, the silver and chloride single ion magnitudes combine within a uncertainty of 1.5 kJ mol−1 to the directly measurable transfer magnitudes of the salt AgCl from water to the solvents acetonitrile, propylene carbonate, dimethylformamide, ethanol, and methanol. The resulting values are used to further develop the consistent unified redox potential scale EabsH2O that now allows to assess and compare redox potentials in and over six different solvents. We elaborate on its implications.
Effect of Flexible Spacer and Alkyl Tail Length on the Liquid Crystalline Phase Behavior of Fullerene Block Molecules
Authors: Lu Huanjun , Chen Xingwei , Li Xiaohong , Sun Wenxing , Wang Ying , Tu Yingfeng
Published: May 2023

Here the supramolecular liquid crystalline (LC) phase behavior of a series of fullerene block molecules was investigated regarding spacer length, alkyl tail length and temperature. These compounds exhibit several lamellar LC phases with different packings of self‐organized fullerene two‐dimensional (2D) crystals. With a short hexamethylene spacer, they form sandwich‐like structures with triple or quadruple fullerene layers. By increasing the spacer length to 10 or 12 carbons, a composite layers‐in‐lamella superlattice structure with alternating soft hydrocarbon single layers and fullerene single or double layers was obtained. As the molecular configurational freedom between incompatible moieties was enhanced by the elongated spacer, the required cross‐sectional fullerene‐to‐hydrocarbon ratio for the superlattice could be achieved despite of different volume fractions of the blocks. The superlattice phase range is efficiently widened by the design principle of constructing LC molecules with a long spacer, which also provides a facile way to tailor novel superstructures.
The incidence of oral cavity cancer in Iran: A systematic review and meta‐analysis
Authors: Jokar Mohammad , Namavari Negin , Moshiri Seyed Alireza , Jahromi Hossein Kargar , Rahmanian Vahid
Published: May 2023

Background and Aims

Oral cancer is now a top priority for non‐communicable illnesses and universal health care plans, according to the WHO. There is no general estimate of the incidence of oral cavity cancer in Iran, despite multiple investigations. The purpose of this study is to evaluate the age‐standardized incidence rate (ASR) of oral cavity cancers in Iran.

Method

In accordance with the MOOSE (Meta‐analyses of Observational Studies in Epidemiology) Checklist recommendations, this systematic review was conducted. PubMed/MEDLINE, Web of Science, ScienceDirect, Embase, Scopus, ProQuest, and Google Scholar were used as the international databases for the systematic literature search, while SID (Scientific Information Database), Magiran and element were used as the Iranian databases. The heterogeneity of the research will be evaluated by means of the inverse variance and Cochran Q tests, along with random‐effect models. It was determined what caused the heterogeneity using a meta‐regression model. By eliminating experiments one at a time, sensitivity analysis was used. The meta‐analysis was corrected utilizing the Trim‐and‐fill method due to the identification of noteworthy publication bias via the Egger's test and asymmetry of the funnel plot.

Results

This research incorporated a total of 22 journal articles. The pooled ASR of oral cavity cancer for males and females was estimated at 1.96 (95% CI: 1.65–2.26) (Q statistic = 1118.09, df = 25, p < .0001, I2 = 97.8%), and 1.46 (95% CI: 1.14–1.77) (Q statistic = 2576.99, df = 26, p < .0001, I2 = 99.0%), respectively. According to the funnel plots and Egger's test, there is no evidence of publication bias in studies reporting on males (bias = 1.3220, 95% CI: −3.9571, 6.6012, p = .610), but for ASR in females, Egger's test was significant (bias = −7.6366, 95% CI: 2.2141, 13.05904, p = .008). Based on Trim‐and‐fill methods, overall ASR corrected in females was estimated to be 1.36 (95% CI: 1.05%–1.66%).

Conclusion

Iran's oral cavity cancer incidence was lower than the global average, but owing to variables including an aging population, a rise in life expectancy, and exposure to risk factors like smoking, we anticipate an increasing trend.
High‐Efficiency Electroreduction of Nitrite to Ammonia on Ni Nanoparticles Strutted 3D Honeycomb‐Like Porous Carbon Framework
Authors: Li Xiuhong , He Xun , Yao Jie , Dong Kai , Hu Long , Chen Jie , Zhang Longcheng , Fan Xiaoya , Cai Zhengwei , Sun Shengjun , Zheng Dongdong , Hamdy Mohamed S. , Liu Qian , Luo Yonglan , Liao Yunwen , Sun Xuping
Published: May 2023

Electroreduction of nitrite (NO2−) to ammonia (NH3) provides a sustainable approach to yield NH3, whilst eliminating NO2− contaminants. In this study, Ni nanoparticles strutted 3D honeycomb‐like porous carbon framework (Ni@HPCF) is fabricated as a high‐efficiency electrocatalyst for selective reduction of NO2− to NH3. In 0.1 M NaOH with NO2−, such Ni@HPCF electrode obtains a significant NH3 yield of 12.04 mg h−1 mgcat.−1 and a Faradaic efficiency of 95.1 %. Furthermore, it exhibits good long‐term electrolysis stability.
Operationalizing the centiloid scale for [18F]florbetapir PET studies on PET/MRI
Authors: Coath William , Modat Marc , Cardoso M. Jorge , Markiewicz Pawel J. , Lane Christopher A. , Parker Thomas D. , Keshavan Ashvini , Buchanan Sarah M. , Keuss Sarah E. , Harris Matthew J. , Burgos Ninon , Dickson John , Barnes Anna , Thomas David L. , Beasley Daniel , Malone Ian B. , Wong Andrew , Erlandsson Kjell , Thomas Benjamin A. , Schöll Michael , Ourselin Sebastien , Richards Marcus , Fox Nick C. , Schott Jonathan M. , Cash David M. ,   for the Alzheimer's Disease Neuroimaging Initiative
Published: May 2023

INTRODUCTION

The Centiloid scale aims to harmonize amyloid beta (Aβ) positron emission tomography (PET) measures across different analysis methods. As Centiloids were created using PET/computerized tomography (CT) data and are influenced by scanner differences, we investigated the Centiloid transformation with data from Insight 46 acquired with PET/magnetic resonanceimaging (MRI).

METHODS

We transformed standardized uptake value ratios (SUVRs) from 432 florbetapir PET/MRI scans processed using whole cerebellum (WC) and white matter (WM) references, with and without partial volume correction. Gaussian‐mixture‐modelling–derived cutpoints for Aβ PET positivity were converted.

RESULTS

The Centiloid cutpoint was 14.2 for WC SUVRs. The relationship between WM and WC uptake differed between the calibration and testing datasets, producing implausibly low WM‐based Centiloids. Linear adjustment produced a WM‐based cutpoint of 18.1.

DISCUSSION

Transformation of PET/MRI florbetapir data to Centiloids is valid. However, further understanding of the effects of acquisition or biological factors on the transformation using a WM reference is needed.

HIGHLIGHTS

Centiloid conversion of amyloid beta positron emission tomography (PET) data aims to standardize results.

Centiloid values can be influenced by differences in acquisition.

We converted florbetapir PET/magnetic resonance imaging data from a large birth cohort.

Whole cerebellum referenced values could be reliably transformed to Centiloids.

White matter referenced values may be less generalizable between datasets.
Sex‐specific analysis of the rapid up‐titration of guideline‐directed medical therapies after a hospitalization for acute heart failure: Insights from the STRONG‐HF trial
Authors: Čerlinskaitė‐Bajorė Kamilė , Lam Carolyn S.P. , Sliwa Karen , Adamo Marianna , Ter Maaten Jozine M. , Léopold Valentine , Mebazaa Alexandre , Davison Beth , Edwards Christopher , Arrigo Mattia , Barros Marianela , Biegus Jan , Chioncel Ovidiu , Cohen‐Solal Alain , Damasceno Albertino , Diaz Rafael , Filippatos Gerasimos , Gayat Etienne , Kimmoun Antoine , Metra Marco , Novosadova Maria , Pagnesi Matteo , Pang Peter S. , Ponikowski Piotr , Saidu Hadiza , Takagi Koji , Tomasoni Daniela , Voors Adriaan A. , Cotter Gad , Čelutkienė Jelena
Published: May 2023

Aims

The aim of this study was to evaluate efficacy and safety of rapid up‐titration of guideline‐directed medical therapies (GDMT) in men and women hospitalized for acute heart failure (AHF).

Methods and results

In STRONG‐HF, AHF patients were randomized just prior to discharge to either usual care (UC) or a high‐intensity care (HIC) strategy of GDMT up‐titration. In these analyses, we compared the implementation, efficacy, and safety of the HIC strategy between men and women. In the randomized AHF population, 416/1078 (39%) were women. By day 90, a higher proportion of both sexes in the HIC group had been up‐titrated to full doses of GDMT compared to UC. Overall, there were no differences in the primary endpoint between the sexes. The primary endpoint, 180‐day heart failure readmission or death, occurred in 15.8% HIC women versus 23.5% women in the UC group (adjusted hazard ratio [HR] 0.67, 95% confidence interval [CI] 0.40–1.13) and in 14.9% HIC men versus 23.5% UC men (adjusted HR 0.57, 95% CI 0.38–0.88) (adjusted interaction p = 0.65). There was no significant treatment‐by‐sex interaction in quality‐of‐life improvement or in adverse events, including serious or fatal adverse events.

Conclusion

The results of the current analyses suggest that a rapid up‐titration of GDMT immediately after an AHF hospitalization can and should be implemented similarly in men and women, as it results in reduction of 180‐day all‐cause death or heart failure readmission, quality‐of‐life improvement in both men and women with a similar safety profile.
Considering uncertainty in the collapse fragility of New Zealand buildings for risk‐targeted seismic design
Authors: Hulsey Anne M. , Horspool Nick , Gerstenberger Matthew C. , Sullivan Timothy J. , Elwood Kenneth J.
Published: May 2023

The risk‐targeted seismic design framework is used to set design intensities, based on achieving a target risk level (e.g., collapse or fatality risk) with respect to an assumed building collapse response. This paper assesses the distribution of fatality risk associated with the risk‐targeted design intensity, considering uncertainty in both the hazard and the variety of buildings that can satisfy the minimum design requirement. The randomness among buildings and their response is due to other design decisions (aleatory variability with respect to the design intensity) and can be represented by a distribution of fragility curves that quantify the collapse probabilities of as‐built, code‐conforming buildings. First, a single design intensity is calculated based on a “design fragility,” the mean hazard curve, and a risk target. The design fragility is taken as a conservative estimate from the distribution of collapse fragilities and the selected risk target approximates the risk associated with New Zealand's previous (non‐risk‐targeted) criteria for design intensities. Then the risk distribution is assessed, considering the aleatory variability in as‐built fragilities and the epistemic uncertainty in the new National Seismic Hazard Model. Accounting for variability in design decisions and uncertainty in the hazard model produces a risk distribution that more fully represents the potential risk associated with a given design intensity. This distribution can be compared to guidance on tolerable risk ranges, which suggest that risk can be variable among buildings but should fall within acceptable bounds. Sensitivity studies consider epistemic uncertainty in the assumed model for the distribution of as‐built fragilities. This inclusion of uncertainty to assess the risk distribution offers a powerful extension to the risk‐targeted framework. While this extension would not affect engineering practice (as the output is still a single design intensity), it allows building code developers to better understand and consider the risk implications associated with the selected design intensity.
Family forest landowner preferences for managing invasive species: Control methods, ecosystem services, and neighborhood effects
Authors: Atallah Shady S. , Huang Ju‐Chin , Leahy Jessica , Bennett Karen P.
Published: May 2023

Family forest landowners own and manage much of the world's forests, but we know little about their willingness to control biological invasions on their properties. Using a choice experiment, we find that landowners prefer mechanical methods and strongly oppose chemical methods when controlling the spread of an invasive shrub. Their choices are heterogeneously affected by ecosystem service outcomes resulting from control, namely timber production, trail recreation, and wildlife viewing. Landowners view their decision to control the invasive species on their land as a complement to the control by neighbors, offering further support for the areawide management of forest invasive species.
The influence of video‐based training on caregiver arrangement of infant sleeping environments
Authors: Schnell‐Peskin Lauren K. , Day‐Watkins Jessica , Mery Jacqueline N. , Vladescu Jason C.
Published: May 2023

Recent behavior analytic studies have examined behavioral skills training to teach adults to arrange safe infant sleeping environments. These studies were conducted in an analogue environment and with all training components delivered by an expert staff trainer. The purpose of the current study was to replicate and extend this literature by substituting video‐based training for behavioral skills training. We assessed whether expectant caregivers could arrange safe infant sleeping environments following video‐based training. The results suggested that video‐based training alone resulted in positive outcomes for a portion of participants, whereas a subset of participants required feedback to reach mastery criteria. The social validity data suggest that the participants found the training procedures favorable.
Metabolism and elimination kinetics of mono‐hydroxylated PAHs metabolites following single exposure to different combinations of PAH4 in rats
Authors: Yang Miao , Mao Kanmin , Cao Xin , Liu Hongjuan , Wang Xinzheng , Mao Weifeng , Hao Liping
Published: May 2023

The metabolism of polycyclic aromatic hydrocarbons (PAHs) and the elimination kinetics of their mono‐hydroxylated metabolites (OH‐PAHs) following single exposure to different combinations of four PAHs (PAH4) were studied. Male Sprague–Dawley rats were orally exposed to a single dose of benzo[a]pyrene (B[a]P) or PAH2 (B[a]P + chrysene), PAH3 (B[a]P + chrysene + benz[a]anthracene), and PAH4 (B[a]P + chrysene + B[a]A + benzo[b]fluoranthene) with each combination adjusted to the same dose of individual compound. OH‐PAHs including 3‐hydroxybenzo[a]pyrene, 3‐hydroxychrysene, 3‐hydroxybenz[a]anthracene, and 1‐hydroxypyrene (1‐OHP) were detected in serum and urine samples collected at six intervals over a 72‐h period post‐dosing. The hepatic mRNA levels of cytochrome P450 (CYPs) were determined to ascertain the expression induction of PAHs metabolic enzymes. Results showed OH‐PAHs (except 1‐OHP) peaked within 8 h in serum and were excreted from urine within 24–48 h. The serum and urinary concentration of 3‐hydroxybenzo[a]pyrene was significantly increased after PAH4 exposure compared with other PAHs combinations. Inversely, urinary concentration of 3‐hydroxychrysene was decreased after PAH4 exposure, and the kinetics of 3‐hydroxybenz[a]anthracene or 1‐OHP were not different depending on the PAHs combinations. Also, CYPs were markedly induced by PAHs. Notably, the induction levels of CYP1A1 and CYP1B1 were significantly higher after PAH4 exposure compared with B[a]P exposure. The results indicated the metabolism of B[a]P was accelerated after PAH4 exposure which might be partly due to the induction of CYPs. These results confirmed PAHs are rapidly metabolized and suggested potential interactions of PAHs may happen among PAH4 mixture.
Single‐Cell Transcriptomic Atlas of Parathyroid Adenoma and Parathyroid Carcinoma
Authors: Chen Lihui , Shan Ci , Xu Shuqin , Deng Xianzhao , Guo Bomin , Jiao Qiong , Zhang Li , Fan Youben , Yue Hua , Zhang Zhenlin
Published: May 2023

Primary hyperparathyroidism is typically characterized by monoclonal parathyroid tumors that secrete an excessive amount of parathyroid hormone (PTH). However, the underlying pathogenesis of tumorigenesis remains unclear. We performed single‐cell transcriptomic analysis on five parathyroid adenoma (PA) and two parathyroid carcinoma (PC) samples. A total of 63,909 cells were divided into 11 different cell categories; endocrine cells accounted for the largest proportion of cells in both PA and PC, and patients with PC had larger populations of endocrine cells. Our results revealed significant heterogeneity in PA and PC. We identified cell cycle regulators that may play a critical role in the tumorigenesis of PC. Furthermore, we found that the tumor microenvironment in PC was immunosuppressive, and endothelial cells had the highest interactions with other cell types, such as fibroblast‐musculature cells and endocrine cells. PC development may be stimulated by fibroblast‐endothelial cell interactions. Our study clarifies the transcriptional signatures that underlie parathyroid tumors and offer a potential significant contribution in the study of pathogenesis of PC. © 2023 American Society for Bone and Mineral Research (ASBMR).
Enhanced sampling in explicit solvent by deep learning module inFSATOOL
Authors: Wu Mincong , Liao Jun , Shu Zirui , Chen Changjun
Published: May 2023

FSATOOL is an integrated molecular simulation and data analysis program. Its old molecular dynamics engine only supports simulations in vacuum or implicit solvent. In this work, we implement the well‐known smooth particle mesh Ewald method for simulations in explicit solvent. The new developed engine is runnable on both CPU and GPU. All the existed analysis modules in the program are compatible with the new engine. Moreover, we also build a complete deep learning module in FSATOOL. Based on the module, we further implement two useful trajectory analysis methods: state‐free reversible VAMPnets and time‐lagged autoencoder. They are good at searching the collective variables related to the conformational transitions of biomolecules. In FSATOOL, these collective variables can be further used to construct a bias potential for the enhanced sampling purpose. We introduce the implementation details of the methods and present their actual performances in FSATOOL by a few enhanced sampling simulations.
Fragments‐in‐fragments method for efficient and reliable estimates of individual hydrogen bond energies in large molecular clusters
Authors: Ahirwar Mini Bharati , Deshmukh Milind M.
Published: May 2023

The knowledge of individual hydrogen bond (HB) strength in molecular clusters is indispensable to get insights into the bulk properties of condensed systems. Recently, we have developed the molecular tailoring approach based (MTA‐based) method for the estimation of individual HB energy in molecular clusters. However, the direct use of this MTA‐based method to large molecular clusters becomes progressively difficult with the increase in the size of a cluster. To overcome this caveat, herein, we propose the use of linear scaling method (such as the original MTA method) for the estimation of single‐point (SP) energies of large‐sized parent molecular cluster and their respective fragments. Because the fragments of the MTA‐based method, for the estimation of HB energy, are further fragmented, this proposed strategy is called asFragments‐in‐Fragments (Frags‐in‐Frags) method. The SP energies of fragments and parent cluster calculated by theFrags‐in‐Fragsapproach were utilized to estimate the individual HB energy. The estimated individual HB energies, in various molecular clusters, byFrags‐in‐Fragsmethod are found to be in excellent linear agreement with their MTA‐based counterparts (R2 = 0.9975 of 348 data points). The difference being less than 0.5 kcal/mol in most of the cases. Furthermore, RMSD is 0.43 kcal/mol, MAE is 0.33 kcal/mol, and the standard deviation is 0.44 kcal/mol. Importantly, theFrags‐in‐Fragsmethod not only enables the reliable estimation of HB energy in large molecular clusters but also requires less computational time and can be possible even with off‐the‐shelf hardware.
Morphology of the soft palate and palatine tonsil of the goat (Capra hyricus)
Authors: Mahdy Mohamed A. A. , Mohamed Salma A. , Abdalla Kamal E. H.
Published: May 2023

The present study was carried out to study the morphology of the goat's soft palate and palatine tonsil by gross anatomy, morphometry, light and scanning electron microscopy (SEM). Twelve heads of normal adult (18–24 months) apparently healthy goats of both sexes were collected from local commercial slaughterhouses in Qena Governorate, Egypt. The oral cavity was dissected, and samples were collected for both light and SEM. The soft palate of the goat formed the caudal continuation of the hard palate. It was relatively short, it extended from the level of the caudal border of the last upper molar tooth to terminate caudally against the base of the epiglottis. The oral mucous membrane of the soft palate was covered by non‐keratinized stratified squamous epithelium. The lamina propria and submucosa contained connective tissue fibers, diffuse and nodular lymphatic tissue, striated muscle fibers, and a large number of mucous and serous palatine glands. By SEM, the ventral surface had several rounded openings occupied by flower‐like structures. These openings represented the entrances to the palatine glands. The palatine tonsil was large and protruded from a fossa in the lateral wall of the oropharynx. It had 2–3 elongated irregular openings that lead to the underlying crypts. These crypts were well‐developed and lined by non‐keratinized stratified squamous epithelium. The epithelium of the tonsillar crypts directly covered lymphoid tissue and was infiltrated by lymphocytes. Tonsillar glands of pure mucous type were demonstrated. In conclusion, the study provides the basic morphological features of soft palate, as well as the palatine tonsil of the goat by gross observation, light and SEM. The palatine tonsils of goat were well‐developed with extensive crypt system, suggesting their essential role in the immunological response against antigens that enter through the oral cavity. The current findings may be useful to understand the role of the palatine tonsil in immunity and disease pathogenesis.

Research Highlights

The study reported the basic morphological features of soft palate and palatine tonsil of goat.

The ventral surface of the soft palate had several rounded openings occupied by flower‐like structures.

The palatine tonsils of goat were well‐developed with extensive crypt system.

The findings might help to understand the role of the palatine tonsil in immunity and disease pathogenesis.
Synthesis, physico‐chemical characterization and theoretical exploration of some 2,4,5‐triaryl imidazole derivatives
Authors: Chettri Sailesh , Tamang Sumiran , Rai Prasansha , Rai Yachna , Singha Uttam Kumar , Pradhan Kiran , Brahman Dhiraj , Sinha Biswajit
Published: May 2023

A series of six 2, 4, 5‐triarylimidazole (IM‐1 to IM‐6) have been prepared by the multi‐component condensation reaction involving benzil, substituted salicylaldehyde and NH4OAc under solvent free condition by using unconventional CuB4O7 catalyst. The compounds were characterized using various analytical and spectroscopic techniques. Furthermore, DFT studies such as optimization of gas phase structure, HOMO‐LUMO energies, Molecular electrostatic potential, NLO properties of these compounds have been investigated. In‐silico molecular docking study of 2, 4, 5‐triarylimidazole derivatives (IM‐1 to IM‐6) have been carried out to ascertain the inhibitory potential of these molecules against a diabetic protein (PDB ID 1IR3). The study showed that the these compounds have remarkable inhibitory potential against the protein 1IR3 with binding energy (ΔG) values for the compounds (IM‐1 to IM‐6) −8.7, −8.4, −8.8, −8.0, −8.9 and −7.8 kcal/mol respectively. In addition, the pharmacokinetic properties (ADMET) of the compounds (IM‐1 to IM‐6) have also been studied.
Quorum sensing‐associated bacterial phenazines are potential ligands of human α1‐acid glycoprotein
Authors: Zsila Ferenc
Published: May 2023

α1‐Acid glycoprotein (AGP) is a prominent acute phase component of blood plasma and extravascular fluids. As a member of the immunocalins, AGP exerts protective effects against Gram‐negative bacterial infections but the underlying molecular mechanisms still need to be elucidated. Notably, the chemical structures of phenothiazine, phenoxazine and acridine type ligands of AGP are similar to those of phenazine compounds excreted by the opportunistic human pathogen Pseudomonas aeruginosa and related bacterial species. These molecules, like pyocyanin, act as quorum sensing‐associated virulence factors and are important contributors to bacterial biofilm formation and host colonisation. Molecular docking simulations revealed that these agents fit into the multi‐lobed cavity of AGP. The binding site is decorated by several aromatic residues which seem to be essential for molecular recognition of the ligands allowing multifold π–π and CH–π interactions. The estimated affinity constants (~105 M−1) predict that these secondary metabolites could be trapped inside the β‐barrel of AGP which in turn could reduce their cytotoxic effects and disrupt the microbial QS network, facilitating the eradication of bacterial infections.
Surface microtextures of quartz grains and minor sedimentary components across the Paleolithic Jeongok‐ri sediments, Yeoncheon, South Korea
Authors: Baek Soyoung , Jo Kyoung‐nam
Published: May 2023

The Jeongok‐ri Paleolithic site in the central Korean peninsula is known as the first findspot of Acheulean‐type hand axes in East Asia. Although many previous studies have investigated the depositional environments of Jeongok‐ri sediments across the Paleolithic occupation, they remain controversial. In this study, we collected an 11‐m‐long core to obtain evidence from systematic surface microtextures of quartz grains (SMQs) concerning depositional environments in the Jeongok‐ri archeological site. SMQs in the Jeongok‐ri sediments are characterized by dominant angular to subangular outlines and small to large conchoidal fractures with arcuate steps, as well as sparse V‐shaped percussion cracks; these features suggest short distances and subaqueous transportation with grain‐to‐grain collisions and violent impacts of quartz grains. On the basis of simultaneous sedimentation of the hosting silt deposits, our SMQ results suggest that Jeongok‐ri sediments were originally fluvial, regardless of their intermediate sedimentary history. This evidence from quartz grain microtextures is consistent with minor sedimentary components found in the Jeongok‐ri core sediments, such as diatom grains as microfossil constituents, along with macroscopic charcoals and titanium‐bearing detrital magnetite grains. The geological and geomorphological conditions of the Jeongok‐ri site are also favorable for floodplain environments given the position adjacent to river terraces formed by the previous lateral erosion of a meandering channel in the nearby Hantan River. Our findings will help to understand environmental conditions during the development of Paleolithic cultures in East Asia.
System to screen and purify active ingredients from herbal medicines using hydrogel‐modified human umbilical vein endothelial cell membrane chromatography coupled with semi‐preparative high‐performance liquid chromatography‐offline‐high‐performance liquid chromatography‐mass spectrometry
Authors: Huang Hui , Dai Yabin , Zhang Yuefen , Li Yongning , Ye Huazhen , Guo Dan , Lu Qiaomei , Cai Xiaohua
Published: May 2023

Analytical screening and validation systems based on a combination of cell membrane chromatography and two‐dimensional chromatography‐tandem mass spectrometry are incapable of providing prepared samples containing the active ingredients found in traditional Chinese medicine; therefore, these samples cannot be directly used in subsequent studies. In this study, a semi‐preparative cell membrane chromatography column was developed using a hydrogel‐modified carrier and human umbilical vein endothelial cells to optimize prepared conditions, such as hydrogel polymerization, cell fragmentation, and cell membrane volume. This increased the binding ratio of membrane protein and carrier to 15.79 mg/g. The column was systematically evaluated using multitarget tyrosine kinase inhibitors that displayed good specificity and reproducibility. Subsequently, using the column coupled with a semi‐preparative high‐performance liquid chromatography‐offline‐high‐performance liquid chromatography‐mass spectrometry system, 15 active ingredients were screened and purified from Indigo naturalis, and five main components were identified: l‐lysine, oxyresveratrol, tryptanthrin, isorhamnetin, and indirubin. Furthermore, the pharmacological effects of the ingredients were confirmed using cell proliferation and apoptosis assays. Results revealed potent proliferation‐inhibiting and apoptosis‐promoting abilities on human chronic myelogenous leukemic cells and human promyelocytic leukemic cells (p < 0.001). Overall, the system presented screening and purification functions that could be used to prepare I. naturalis samples acting on the epidermal growth factor receptor and vascular endothelial cell growth factor.
The inhibition performance of anionic surfactant and zwitterionic surfactant toward the corrosion of carbon steel in NaCl solution
Authors: Wu Chaodang , Yang Heng , Zhang Shangqi , Han Peng , Sun Haoran , Sheng Zixiang , Yu Haobo , Ma Xiaomei
Published: May 2023

Carbon steel suffers from serious corrosion in NaCl solution, the development of effective inhibitor has become a hot issue. The corrosion inhibition performance of sodium lauryl ether sulfate (AES) and lauryl betaine (BS‐12) and the mixture of the two inhibitors were studied using electrochemical and weight‐loss methods. Results showed the corrosion inhibition efficiency order is AES + BS‐12 > BS‐12 > AES, the inhibition efficiency of the inhibitor increases with the increasing of concentration and the maximum inhibition efficiency is 95.9% in the solution with 200 mg L−1 AES + BS‐12. Inhibitor can adsorb on Q235 surface through physical and chemical interactions and the adsorption obeys Langmuir isotherm. The migration of the corrosive ions to the metal is hindered and the metal is protected.
Oral hard tissue defect models for evaluating the regenerative efficacy of implant materials
Authors: Sun Xiaowen , Heng Boon Chin , Zhang Xuehui
Published: May 2023

Oral hard tissue defects are common concomitant symptoms of oral diseases, which have poor prognosis and often exert detrimental effects on the physical and mental health of patients. Implant materials can accelerate the regeneration of oral hard tissue defects (such as periodontal defects, alveolar bone defects, maxilla bone defects, mandible bone defects, alveolar ridge expansion, and site preservation), but their regenerative efficacy and biocompatibility need to be preclinically validated in vivo with animal‐based oral hard tissue defect models. The choice of oral hard tissue defect model depends on the regenerative effect and intended application of the tested implant material. At the same time, factors that need to be considered include techniques for constructing the particular defect model, the scaffold/graft material used, the availability of animal model evaluation techniques and instrumentation, as well as costs and time constraints. In this article, we summarize the common oral hard tissue defect models in various animal species (such as periodontal model, jaw defect model, and implantation defect model) that can be used to evaluate the regenerative efficacy and biocompatibility of implant materials.
Ketogenic diet protects MPTP‐induced mouse model of Parkinson's disease via altering gut microbiota and metabolites
Authors: Jiang Ziying , Wang Xinyu , Zhang Haoqiang , Yin Jian , Zhao Peiqing , Yin Qingqing , Wang Zhenfu
Published: May 2023

The ketogenic diet (KD) is a low‐carbohydrate, high‐fat regime that is protective against neurodegenerative diseases. However, the impact of KD on Parkinson's disease (PD) and its mechanisms remains unclear. 1‐Methyl‐4‐phenyl‐1,2,3,6‐tetrahydropyridine (MPTP)‐induced mouse model of PD was fed with KD for 8 weeks. Motor function and dopaminergic neurons were evaluated. Inflammation in the brain, plasma, and colon tissue were also measured. Fecal samples were assessed by 16S rDNA gene sequencing and untargeted metabolomics. We found that KD protected motor dysfunction, dopaminergic neuron loss, and inflammation in an MPTP mouse model of PD. 16S rDNA sequencing revealed that MPTP administration significantly increased Citrobacter, Desulfovibrio, and Ruminococcus, and decreased Dubosiella, whereas KD treatment reversed the dysbiosis. Meanwhile, KD regulated the MPTP‐induced histamine, N‐acetylputrescine, d‐aspartic acid, and other metabolites. Fecal microbiota transplantation using feces from the KD‐treated mice attenuated the motor function impairment and dopaminergic neuron loss in antibiotic‐pretreated PD mice. Our current study demonstrates that KD played a neuroprotective role in the MPTP mouse model of PD through the diet–gut microbiota–brain axis, which may involve inflammation in the brain and colon. However, future research is warranted to explore the explicit anti‐inflammatory mechanisms of the gut–brain axis in PD models fed with KD.
Corporate social responsibility and endogenous competition structure in an industry composed of firms with generalized biased managers
Authors: Nakamura Yasuhiko
Published: May 2023

This paper revisits the endogenous choice between strategies (price and quantity) in a duopoly of firms inclined towards corporate social responsibility (CSR) with generalized biased managers. We primarily focus on the situation where managers evaluate the market size based on the weighted sum of their types. We show that when the weight on each manager's type is fixed, the area on the degrees of importance of CSR, such that Cournot competition can be observed in equilibrium, becomes larger as the degree of homogeneity between the goods produced by CSR firms increases.
Histone deacetylase‐based dual targeted inhibition in multiple myeloma
Authors: Ferro Angelica , Pantazaka Evangelia , Athanassopoulos Constantinos M. , Cuendet Muriel
Published: May 2023

Despite enormous advances in terms of therapeutic strategies, multiple myeloma (MM) still remains an incurable disease with MM patients often becoming resistant to standard treatments. To date, multiple combined and targeted therapies have proven to be more beneficial compared to monotherapy approaches, leading to a decrease in drug resistance and an improvement in median overall survival in patients. Moreover, recent breakthroughs highlighted the relevant role of histone deacetylases (HDACs) in cancer treatment, including MM. Thus, the simultaneous use of HDAC inhibitors with other conventional regimens, such as proteasome inhibitors, is of interest in the field. In this review, we provide a general overview of HDAC‐based combination treatments in MM, through a critical presentation of publications from the past few decades related to in vitro and in vivo studies, as well as clinical trials. Furthermore, we discuss the recent introduction of dual‐inhibitor entities that could have the same beneficial effects as drug combinations with the advantage of having two or more pharmacophores in one molecular structure. These findings could represent a starting‐point for both reducing therapeutic doses and lowering the risk of developing drug resistance.
Construction of generalized shape functions over arbitrary polytopes based on scaled boundary finite element method's solution of Poisson's equation
Authors: Xiao B , Natarajan S , Birk C , Ooi EH , Song C , Ooi ET
Published: May 2023

A general technique to develop arbitrary‐sided polygonal elements based on the scaled boundary finite element method is presented. Shape functions are derived from the solution of the Poisson's equation in contrast to the well‐known Laplace shape functions that are only linearly complete. The application of the Poisson shape functions can be complete up to any specific order. The shape functions retain the advantage of the scaled boundary finite element method allowing direct formulation on polygons with arbitrary number of sides and quadtree meshes. The resulting formulation is similar to the finite element method where each field variable is interpolated by the same set of shape functions in parametric space and differs only in the integration of the stiffness and mass matrices. Well‐established finite element procedures can be applied with the developed shape functions, to solve a variety of engineering problems including, for example, coupled field problems, phase field fracture, and addressing volumetric locking in the near‐incompressibility limit by adopting a mixed formulation. Application of the formulation is demonstrated in several engineering problems. Optimal convergence rates are observed.
Post‐diagnostic metformin and statin use and risk of biochemical recurrence in Veterans diagnosed with prostate cancer
Authors: Khan Saira , Chang Su‐Hsin , Seyerle Amanda A. , Wang Mei , Hicks Veronica , Drake Bettina F.
Published: May 2023

Objective

To evaluate the impact of post‐diagnostic metformin or statin use and duration on risk of biochemical recurrence in a racially‐diverse cohort of Veterans.

Methods

The population consisted of men diagnosed with prostate cancer in the Veterans Health Administration and treated with either radical prostatectomy or radiation (Full cohort n = 65,759, Black men n = 18,817, White men n = 46,631, Other = 311). The association between post‐diagnostic (1) metformin and (2) statin use with biochemical recurrence was assessed using multivariable, time‐varying Cox Proportional Hazard Models for the overall cohort and by race. In a secondary analysis, metformin and statin duration were evaluated.

Results

Post‐diagnostic metformin use was not associated with biochemical recurrence (multivariable‐adjusted hazard ratio [aHR]: 1.01; 95% confidence interval [CI]: 0.94, 1.09), with similar results observed for both Black and White men. However, duration of metformin use was associated with a reduced risk of biochemical recurrence in the cohort overall (HR: 0.94; 95% CI: 0.92, 0.95) as well as both Black and White men. By contrast, statin use was associated with a reduced risk of biochemical recurrence (HR: 0.83; 95% CI: 0.79, 0.88) in the overall cohort as well as both White and Black men. Duration of statin use was also inversely associated with biochemical recurrence in all groups.

Conclusion

Post‐diagnostic metformin and statin use have the potential to prevent biochemical recurrence in men diagnosed with prostate cancer.
Assisted withdrawal of pregabalin in drug and alcohol users
Authors: Bicknell Marcus , Rhinds David
Published: May 2023

The risks of prescribing pregabalin to patients already addicted to illicit drugs or alcohol almost always outweigh the benefits, therefore deprescribing pregabalin is usually appropriate. This article outlines safe and realistic protocols to reduce and stop pregabalin in patients with major addiction problems.
Astragaloside IV attenuates high glucose‐induced NF‐κB‐mediated inflammation through activation of PI3K/AKT‐ERK‐dependent Nrf2/ARE signaling pathway in glomerular mesangial cells
Authors: Su Xue , Guo Hengjiang , Zhou Yuying , Cao Aili , Shen Qian , Zhu Bingbing , Yao Xingmei , Wang Yunman , Wang Hao , Wang Li
Published: May 2023

Inflammation is a key contributor to diabetic kidney disease pathogenesis, including reactive oxidation stress (ROS)‐mediated nuclear factor‐κB (NF‐κB) signaling pathway. In this study, we examined the effect of Astragaloside IV (AS‐IV) on anti‐inflammatory and anti‐oxidative properties under high glucose (HG) condition and the potential mechanism in glomerular mesangial cells (GMCs). We showed that AS‐IV concentration‐dependently reduced GMCs proliferation, restrained ROS release and hydrogen peroxide content, and suppressed pro‐inflammatory cytokines as well as pro‐fibrotic factors expression, which were associated with the inhibition of NF‐κB and nuclear factor‐erythroid 2‐related factor 2 (Nrf2) signaling activation. Accordingly, both NF‐κB overexpression by using RNA plasmid and Nrf2 gene silencing by using RNA interference weakened the ability of AS‐IV to ameliorate HG‐induced oxidative stress, inflammation, and cell proliferation. Furthermore, phosphatidylinositide 3‐kinases (PI3K)/serine/threonine protein kinase (Akt) and extracellular regulated protein kinases (ERK) signaling pathway regulated the process of AS‐IV‐induced Nrf2 activation and antioxidant capacity, which evidenced by using PI3K inhibitor LY294002 or ERK inhibitor PD98059 that largely abolished the AS‐IV efficacy. Taken together, these results indicated that AS‐IV protected against HG‐induced GMCs damage by inhibiting ROS/NF‐kB‐induced increases of inflammatory cytokines, fibrosis biomarkers, and cell proliferation via up‐regulation of Nrf2‐dependent antioxidant enzyme expression, which were mediated by PI3K/Akt and ERK signaling pathway activation.