bluuebunny/crossref_metadata_2025 huggingface dataset:
Muscle Nutritive Metabolism Changes after Dietary Fishmeal Replaced by Cottonseed Meal in Golden Pompano (Trachinotus ovatus)
Authors: Qin Yawen , He Chaoqun , Geng Haoyu , Wang Wenqiang , Yang Peng , Mai Kangsen , Song Fei
Published: June 2022

Our previous study demonstrated that based on growth performance and feed utilization, cottonseed meal (CSM) could substitute 20% fishmeal (FM) without adverse effect on golden pompano (Trachinotus ovatus). Muscle deposition was also an important indicator to evaluate the efficiency of alternative protein sources. Therefore, the present study was conducted to explore the changes of physiobiochemical and nutrient metabolism in muscle after FM replaced by CSM. Four isonitrogenous and isolipidic experimental diets (42.5% crude protein, 14.0% crude lipid) were formulated to replace 0% (CSM0 diet), 20% (CSM20 diet), 40% (CSM40 diet), and 60% (CSM60 diet) of FM with CSM. Juvenile fish (24.8 ± 0.02 g) were fed each diet for 6 weeks. The results presented, which, compared with the CSM0 diet, CSM20 and CSM40 diets, had no effect on changing the muscle proximate composition and free essential amino acid (EAA) concentration. For glycolipid metabolism, the CSM20 diet did not change the mRNA expression of hexokinase (hk), glucose transport protein 4 (glut4), glucagon-like peptide 1 receptor (glp-1r), while over 20% replacement impaired glucose metabolism. However, CSM20 and CSM40 diets had no effect on altering lipid metabolism. Mechanistically, compared with the CSM0 diet, the CSM20 diet did not change muscle nutritive metabolism through keeping the activities of the nutrient sensing signaling pathways stable. Higher replacement would break this balance and lead to muscle nutritive metabolism disorders. Based on the results, CSM could substitute 20–40% FM without affecting the muscle nutritive deposition. All data supplemented the powerful support for our previous conclusion that CSM could successfully replace 20% FM based on growth performance.
Preparation of Deuterium-Labeled Armodafinil by Hydrogen–Deuterium Exchange and Its Application in Quantitative Analysis by LC-MS
Authors: Grocholska Paulina , Wieczorek Robert , Bąchor Remigiusz
Published: June 2022

Armodafinil, the R enantiomer of modafinil, was approved in 2007 by the US Food and Drug Administration as a wake-promoting agent for excessive sleepiness treatment. Due to its abuse by students and athletes, there is a need of its quantification. Quantitative analysis by liquid chromatography-mass spectrometry, however, though very common and sensitive, frequently cannot be performed without isotopically labeled standards which usually have to be specially synthesized. Here we reported our investigation on the preparation of deuterated standard of armodafinil based on the simple and inexpensive hydrogen–deuterium exchange reaction at the carbon centers. The obtained results clearly indicate the possibility of introduction of three deuterons into the armodafinil molecule. The introduced deuterons do not undergo back exchange under neutral and acidic conditions. Moreover, the deuterated and non-deuterated armodafinil isotopologues revealed co-elution during the chromatographic analysis. The ability to control the degree of deuteration using different reaction conditions was determined. The proposed method of deuterated armodafinil standard preparation is rapid, cost-efficient and may be successfully used in its quantitative analysis by LC-MS.
Insights into the Ore Genesis of the Harla Gold Deposit in Eastern Tianshan, NW China: Evidence from Geology, Fluid Inclusions, and H-O-C-S-Pb Isotopes
Authors: Chen Chuan , Li Shunda , Xia Fang , Gao Lingling , Zhang Xuebing
Published: June 2022

The Harla gold deposit is located on the eastern segment of the Kanggur-Huangshan ductile shear belt in Eastern Tianshan, on the southern margin of the Central Asian Orogenic Belt. The orebodies show close spatial association with NEE-trending faults and are hosted in volcanic rocks of the Lower Carboniferous Xiaorequanzi Formation. Three mineralization stages were recognized: an early stage characterized by specularite–pyrite–quartz mineralization, an intermediate stage with pyrite–chalcopyrite–gold–quartz genesis, and a late stage defined by sulfide-poor calcite and quartz veins. Three types of fluid inclusions (FIs) were recognized: daughter mineral-bearing triphase FIs (S-type), liquid-dominated biphase FIs (LV-type), and liquid-only monophase FIs (L-type). S- and LV-type FIs entrapped in the early stage show similar homogenization temperatures (Th) at 216–229 °C and 199–222 °C. However, they display contrasting salinities of 32.2–33.4 and 6.7–8.9 wt.% NaCl eqv., respectively. LV-type FIs entrapped in the intermediate stage display Th of 163–191 °C, with salinities of 5.6–7.4 wt.% NaCl eqv. LV-type FIs occur in the late stage display Th of 135–258 °C and salinities of 3.7–5.6 wt.% NaCl eqv. Insights from hydrogen, oxygen, and carbon isotope analyses (δ18OH2O = −10.7 to 3.3‰, δDH2O = −88.1 to −61.4‰, δ13CH2O = −8.9 to −6.2‰), combined with FI characteristics, indicate that the ore-forming fluids were derived from a hybrid source of magmatic and meteoric water, with the latter becoming dominant in the later stage. Sulfide and lead isotopic compositions (δ34Spyrite = 0.2 to 2.5‰, 206Pb/204Pb = 17.709–18.273, 207Pb/204Pb = 15.483–15.569, 208Pb/204Pb = 37.533–37.754) suggest that ore-forming materials were mainly derived from wall rocks (Xiaorequanzi Formation rocks and plagiogranite). By integrating geological background work and fluid inclusion analyses, as well as isotope data, we conclude that the Harla gold deposit is an epithermal-type deposit.
Exact Factorization Adventures: A Promising Approach for Non-Bound States
Authors: Villaseco Arribas Evaristo , Agostini Federica , Maitra Neepa T.
Published: June 2022

Modeling the dynamics of non-bound states in molecules requires an accurate description of how electronic motion affects nuclear motion and vice-versa. The exact factorization (XF) approach offers a unique perspective, in that it provides potentials that act on the nuclear subsystem or electronic subsystem, which contain the effects of the coupling to the other subsystem in an exact way. We briefly review the various applications of the XF idea in different realms, and how features of these potentials aid in the interpretation of two different laser-driven dissociation mechanisms. We present a detailed study of the different ways the coupling terms in recently-developed XF-based mixed quantum-classical approximations are evaluated, where either truly coupled trajectories, or auxiliary trajectories that mimic the coupling are used, and discuss their effect in both a surface-hopping framework as well as the rigorously-derived coupled-trajectory mixed quantum-classical approach.
Facile Synthesis of Fe3O4@Au/PPy-DOX Nanoplatform with Enhanced Glutathione Depletion and Controllable Drug Delivery for Enhanced Cancer Therapeutic Efficacy
Authors: Qi Chunxia , Wang Wanni , Wang Peisan , Cheng Hanlong , Wang Xueyan , Gong Baoyou , Xie Anjian , Shen Yuhua
Published: June 2022

The complex physiological environment and inherent self-healing function of tumors make it difficult to eliminate malignant tumors by single therapy. In order to enhance the efficacy of antitumor therapy, it is significant and challenging to realize multi-mode combination therapy by utilizing/improving the adverse factors of the tumor microenvironment (TME). In this study, a novel Fe3O4@Au/PPy nanoplatform loaded with a chemotherapy drug (DOX) and responsive to TME, near-infrared (NIR) laser and magnetic field was designed for the combination enhancement of eliminating the tumor. The Fe2+ released at the low pH in TME can react with endogenous H2O2 to induce toxic hydroxyl radicals (·OH) for chemodynamic therapy (CDT). At the same time, the generated Fe3+ could deplete overexpressed glutathione (GSH) at the tumor site to prevent reactive oxygen species (ROS) from being restored while producing Fe2+ for CDT. The designed Fe3O4@Au/PPy nanoplatform had high photothermal (PT) conversion efficiency and photodynamic therapy (PDT) performance under NIR light excitation, which can promote CDT efficiency and produce more toxic ROS. To maximize the cancer-killing efficiency, the nanoplatform can be successfully loaded with the chemotherapeutic drug DOX, which can be efficiently released under NIR excitation and induction of slight acidity at the tumor site. In addition, the nanoplatform also possessed high saturation magnetization (20 emu/g), indicating a potential magnetic targeting function. In vivo and in vitro results identified that the Fe3O4@Au/PPy-DOX nanoplatform had good biocompatibility and magnetic-targeted synergetic CDT/PDT/PTT/chemotherapy antitumor effects, which were much better than those of the corresponding mono/bi/tri-therapies. This work provides a new approach for designing intelligent TME-mediated nanoplatforms for synergistically enhancing tumor therapy.
Microwave Irradiation and Glutamic Acid-Assisted Phytotreatment of Textile and Surgical Industrial Wastewater by Sorghum
Authors: Farid Mujahid , Abubakar Muhammad , Asam Zaki , Sarfraz Wajiha , Abbas Mohsin , Shakoor Muhammad , Ali Shafaqat , Ahmad Sajid , Jilani Asim , Iqbal Javed , Al-Sehemi Abdullah , Al-Hartomy Omar
Published: June 2022

We investigated how different doses of microwave irradiation (MR) affect seed germination in Sorghum, including the level of remediation against textile and surgical wastewater (WW) by modulating biochemical and morpho-physiological mechanisms under glutamic acid (GA) application. The experiment was conducted to determine the impact of foliar-applied GA on Sorghum under wastewater conditions. Plants were treated with or without microwave irradiation (30 s, 2.45 GHz), GA (5 and 10 mM), and wastewater (0, 25, 50, and 100). Growth and photosynthetic pigments were significantly decreased in plants only treated with various concentrations of WW. GA significantly improved the plant growth characteristics both in MR-treated and -untreated plants compared with respective controls. HMs stress increased electrolyte leakage (EL), hydrogen peroxide (H2O2), and malondialdehyde (MDA) content; however, the GA chelation significantly improved the antioxidant enzymes activities such as ascorbate oxidase (APX), superoxide dismutase (SOD), peroxidase (POD), and catalase (CAT) both in MR-treated and -untreated plants under WW stress compared with respective controls. The results suggested that the MR-treated plants accumulate higher levels of HMs under GA addition in comparison to the WW-only-treated and MR-untreated plants. The maximum increase in Cd accumulation was observed in the range of 14–629% in the roots, 15–2964% in the stems, and 26–4020% in the leaves; the accumulation of Cu was 18–2757% in the roots, 15–4506% in the stems, and 23–4605% in the leaves; and the accumulation of Pb was 13–4122% in the roots, 21–3588% in the stems, and 21–4990% in the leaves under 10 mM GA and MR-treated plants. These findings confirmed that MR-treated sorghum plants had a higher capacity for HMs uptake under GA and could be used as a potential candidate for wastewater treatment.
Formulation Development of Mirtazapine Liquisolid Compacts: Optimization Using Central Composite Design
Authors: Naureen Faiza , Shah Yasar , Shah Sayyed Ibrahim , Abbas Muhammad , Rehman Inayat Ur , Muhammad Salar , Hamdullah Hamdullah , Goh Khang Wen , Khuda Fazli , Khan Amjad , Chan Siok Yee , Mushtaq Mehwish , Ming Long Chiau
Published: June 2022

Mirtazapine is a tetracyclic anti-depressant with poor water solubility. The aim of this study was to improve the dissolution rate of mirtazapine by delivering the drug as a liquisolid compact. Central composite design (CCD) was employed for the preparation of mirtazapine liquisolid compacts. In this, the impacts of two independent factors, i.e., excipient ratio (carrier:coating) and different drug concentration on the response of liquisolid system were optimized. Liquisolid compacts were prepared using propylene glycol as a solvent, microcrystalline cellulose as a carrier, and silicon dioxide (Aerosil) as the coating material. The crystallinity of the formulated drug and the interactions between the excipients were examined using X-ray powder diffraction (XRD) and Fourier-transform infrared spectroscopy (FTIR), respectively. The dissolution study for the liquisolid compact was carried out as per FDA guidelines. The results showed loss of crystallinity of the mirtazapine in the formulation and was completely solubilized in non-volatile solvent and equally dispersed throughout the powder system. Moreover, drug dissolution was found to be higher in liquisolid compacts than the direct compressed conventional tablets (of mirtazapine). The liquisolid technique appears to be a promising approach for improving the dissolution of poorly soluble drugs like mirtazapine.
Synthesis of a New β-Galactosidase Inhibitor Displaying Pharmacological Chaperone Properties for GM1 Gangliosidosis
Authors: Clemente Francesca , Martínez-Bailén Macarena , Matassini Camilla , Morrone Amelia , Falliano Silvia , Caciotti Anna , Paoli Paolo , Goti Andrea , Cardona Francesca
Published: June 2022

GM1 gangliosidosis is a rare lysosomal disease caused by the deficiency of the enzyme β-galactosidase (β-Gal; GLB1; E.C. 3.2.1.23), responsible for the hydrolysis of terminal β-galactosyl residues from GM1 ganglioside, glycoproteins, and glycosaminoglycans, such as keratan-sulfate. With the aim of identifying new pharmacological chaperones for GM1 gangliosidosis, the synthesis of five new trihydroxypiperidine iminosugars is reported in this work. The target compounds feature a pentyl alkyl chain in different positions of the piperidine ring and different absolute configurations of the alkyl chain at C-2 and the hydroxy group at C-3. The organometallic addition of a Grignard reagent onto a carbohydrate-derived nitrone in the presence or absence of a suitable Lewis Acid was exploited, providing structural diversity at C-2, followed by the ring-closure reductive amination step. An oxidation-reduction process allowed access to a different configuration at C-3. The N-pentyl trihydroxypiperidine iminosugar was also synthesized for the purpose of comparison. The biological evaluation of the newly synthesized compounds was performed on leucocyte extracts from healthy donors and identified two suitable β-Gal inhibitors, namely compounds 10 and 12. Among these, compound 12 showed chaperoning properties since it enhanced β-Gal activity by 40% when tested on GM1 patients bearing the p.Ile51Asn/p.Arg201His mutations.
Structural, Electronic, Reactivity, and Conformational Features of 2,5,5-Trimethyl-1,3,2-diheterophosphinane-2-sulfide, and Its Derivatives: DFT, MEP, and NBO Calculations
Authors: Masnabadi Nasrin , Thalji Mohammad R. , Alhasan Huda S. , Mahmoodi Zahra , Soldatov Alexander V. , Ali Gomaa A. M.
Published: June 2022

In this study, we used density functional theory (DFT) and natural bond orbital (NBO) analysis to determine the structural, electronic, reactivity, and conformational features of 2,5,5-trimethyl-1,3,2-di-heteroatom (X) phosphinane-2-sulfide derivatives (X = O (compound 1), S (compound 2), and Se (compound 3)). We discovered that the features improve dramatically at 6-31G** and B3LYP/6-311+G** levels. The level of theory for the molecular structure was optimized first, followed by the frontier molecular orbital theory development to assess molecular stability and reactivity. Molecular orbital calculations, such as the HOMO–LUMO energy gap and the mapping of molecular electrostatic potential surfaces (MEP), were performed similarly to DFT calculations. In addition, the electrostatic potential of the molecule was used to map the electron density on a surface. In addition to revealing molecules’ size and shape distribution, this study also shows the sites on the surface where molecules are most chemically reactive.
Facile Microfluidic Fabrication of Biocompatible Hydrogel Microspheres in a Novel Microfluidic Device
Authors: Chen Minjun , Aluunmani Ruqaiya , Bolognesi Guido , Vladisavljević Goran T.
Published: June 2022

Poly(ethylene glycol) diacrylate (PEGDA) microgels with tuneable size and porosity find applications as extracellular matrix mimics for tissue-engineering scaffolds, biosensors, and drug carriers. Monodispersed PEGDA microgels were produced by modular droplet microfluidics using the dispersed phase with 49–99 wt% PEGDA, 1 wt% Darocur 2959, and 0–50 wt% water, while the continuous phase was 3.5 wt% silicone-based surfactant dissolved in silicone oil. Pure PEGDA droplets were fully cured within 60 s at the UV light intensity of 75 mW/cm2. The droplets with higher water content required more time for curing. Due to oxygen inhibition, the polymerisation started in the droplet centre and advanced towards the edge, leading to a temporary solid core/liquid shell morphology, confirmed by tracking the Brownian motion of fluorescent latex nanoparticles within a droplet. A volumetric shrinkage during polymerisation was 1–4% for pure PEGDA droplets and 20–32% for the droplets containing 10–40 wt% water. The particle volume increased by 36–50% after swelling in deionised water. The surface smoothness and sphericity of the particles decreased with increasing water content in the dispersed phase. The porosity of swollen particles was controlled from 29.7% to 41.6% by changing the water content in the dispersed phase from 10 wt% to 40 wt%.
Design, Synthesis and Biological Evaluation of 1,3,5-Triazine Derivatives Targeting hA1 and hA3 Adenosine Receptor
Authors: Park Sujin , Ahn Yujin , Kim Yongchan , Roh Eun Joo , Lee Yoonji , Han Chaebin , Yoo Hee Min , Yu Jinha
Published: June 2022

Adenosine mediates various physiological activities in the body. Adenosine receptors (ARs) are widely expressed in tumors and the tumor microenvironment (TME), and they induce tumor proliferation and suppress immune cell function. There are four types of human adenosine receptor (hARs): hA1, hA2A, hA2B, and hA3. Both hA1 and hA3 AR play an important role in tumor proliferation. We designed and synthesized novel 1,3,5-triazine derivatives through amination and Suzuki coupling, and evaluated them for binding affinities to each hAR subtype. Compounds 9a and 11b showed good binding affinity to both hA1 and hA3 AR, while 9c showed the highest binding affinity to hA1 AR. In this study, we discovered that 9c inhibits cell viability, leading to cell death in lung cancer cell lines. Flow cytometry analysis revealed that 9c caused an increase in intracellular reactive oxygen species (ROS) and a depolarization of the mitochondrial membrane potential. The binding mode of 1,3,5-triazine derivatives to hA1 and hA3 AR were predicted by a molecular docking study.
Ultrasensitive and Specific Detection of Anticancer Drug 5-Fluorouracil in Blood Samples by a Surface-Enhanced Raman Scattering (SERS)-Based Lateral Flow Immunochromatographic Assay
Authors: Liu Hanwen , Liu Ying , Zhou Ting , Zhou Penghui , Li Jianguo , Deng Anping
Published: June 2022

5-Fluorouracil (5-FU) is an effective anticancer drug widely used in the world. To improve therapy efficiency and reduce side effects, it is very important to frequently detect the concentration of 5-FU in blood samples of patients. In this work, a new type of lateral flow immunochromatographic assay (LFIA) based on surface-enhanced Raman scattering (SERS) for ultrasensitive and specific detection of 5-FU in blood samples was developed. Au@Ag/Au nanoparticles (NPs) employing Au particles as the core and Ag/Au alloy as the shell were synthesized, characterized and used as the substrate in SERS-LFIA due to their high SERS enhancement and biocompatibility. The immunoprobe was made in the form of AuMBA@Ag/Au-Ab in which mercaptobenzoic acid (MBA, a common Raman active reporter) was embedded in the core–shell layer and the monoclonal antibody (mAb) against 5-FU was immobilized on the surface. The performance of SERS-LFIA was similar to that in colloidal gold based-LFIA, and the entire assay time was within 20 min. According to the color intensity on the testing (T) lines of LFIA strips visualized by eyes, the contents of 5-FU in the samples could be qualitatively or semi-quantitatively identified. Furthermore, by measuring the characteristic Raman intensities of MBA on T lines, quantitative detection of 5-FU in the samples were achieved. The IC50 and limit of detection (LOD) of the LFIA for 5-FU were found to be 20.9 pg mL−1 and 4.4 pg mL−1, respectively. There was no cross-reactivity (CR) of the LFIA with nine relative compounds, and the CR with cytosine, tegafur and carmofur were less than 4.5%. The recoveries of 5-FU from spiked blood samples were in the range of 78.6~86.4% with the relative standard deviation (RSD) of 2.69~4.42%. Five blood samples containing 5-FU collected from the Cancer Hospital were measured by SERS-LFIA, and the results were confirmed by LC-MS/MS. It was proven that the proposed method was able to simply and rapidly detect 5-FU in blood samples with high sensitivity, specificity, accuracy and precision.
New Flavonoid Derivatives from Melodorum fruticosum and Their α-Glucosidase Inhibitory and Cytotoxic Activities
Authors: Do Lien T. M. , Sichaem Jirapast
Published: June 2022

Three new flavonoid derivatives, melodorones A–C (1–3), together with four known compounds, tectochrysin (4), chrysin (5), onysilin (6), and pinocembrin (7), were isolated from the stem bark of Melodorum fruticosum. Their structures were determined on the basis of extensive spectroscopic methods, including NMR and HRESIMS, and by comparison with the literature. Compounds 1–7 were evaluated for their in vitro α-glucosidase inhibition and cytotoxicity against KB, Hep G2, and MCF7 cell lines. Among them, compound 1 exhibited the best activity against α-glucosidase and was superior to the positive control with an IC50 value of 2.59 μM. On the other hand, compound 1 showed moderate cytotoxicity toward KB, Hep G2, and MCF7 cell lines with the IC50 values of 23.5, 19.8, and 23.7 μM, respectively. These findings provided new evidence that the stem bark of M. fruticosum is a source of bioactive flavonoid derivatives that are highly valuable for medicinal development.
Chemical and Pharmacological Profiling of Wrightia coccinea (Roxb. Ex Hornem.) Sims Focusing Antioxidant, Cytotoxic, Antidiarrheal, Hypoglycemic, and Analgesic Properties
Authors: Jannat Tabassum , Hossain Md. Jamal , El-Shehawi Ahmed M. , Kuddus Md. Ruhul , Rashid Mohammad A. , Albogami Sarah , Jafri Ibrahim , El-Shazly Mohamed , Haque Mohammad Rashedul
Published: June 2022

The aim of the study was to conduct phytochemical and pharmacological investigations of Wrightia coccinea (Roxb. ex Hornem.) Sims via several in vitro, in vivo, and in silico models. A total of four compounds were identified and isolated from the methanol extract of the bark and the methanol extract of the seed pulp of W. coccinea through successive chromatographic techniques and were characterized as 3β-acetyloxy-olean-12-en-28-ol (1), wrightiadione (2), 22β-hydroxylupeol (3), and β-sitosterol (4) by spectroscopic analysis. The aqueous fraction of the bark and chloroform fraction of the fruits provided the most potent antioxidant capacity (IC50 = 7.22 and 4.5 µg/mL, respectively) in DPPH free radical scavenging assay compared with the standard ascorbic acid (IC50 = 17.45 µg/mL). The methanol bark extract and the methanol fruit coat extract exerted anti-diarrheal activity by inhibiting 74.55 ± 0.67% and 77.78 ± 1.5% (mean ± SEM) of the diarrheal episode in mice, respectively, after four hours of loading the samples. In the hypoglycemic test, the methanol bark extract and the methanol fruit coat extract (400 mg/kg) produced a significant (p < 0.05) reduction in the blood glucose level in mice. Both doses of the plant extracts (200 mg/kg and 400 mg/kg) used in the study induced a significant (p < 0.05) increase in pain reaction time. The in vitro and in vivo findings were supported by the computational studies. The isolated compounds exhibited higher binding affinity compared with the standard drugs towards the active binding sites of glutathione reductase, epidermal growth factor receptor (EGFR), kappa opioid receptor, glucose transporter 3 (GLUT 3), Mu opioid receptor, and cyclooxygenase 2 (COX-2) proteins due to their potent antioxidant, cytotoxic, anti-diarrheal, hypoglycemic, and central and peripheral analgesic properties, respectively. The current findings concluded that W. coccinea might be a potential natural source for managing oxidative stress, diarrhea, hyperglycemia, and pain. Further studies are warranted for extensively phytochemical screening and establishing exact mechanisms of action.
Integration of Ligand-Based and Structure-Based Methods for the Design of Small-Molecule TLR7 Antagonists
Authors: Pal Sourav , Ghosh Dastidar Uddipta , Ghosh Trisha , Ganguly Dipyaman , Talukdar Arindam
Published: June 2022

Toll-like receptor 7 (TLR7) is activated in response to the binding of single-stranded RNA. Its over-activation has been implicated in several autoimmune disorders, and thus, it is an established therapeutic target in such circumstances. TLR7 small-molecule antagonists are not yet available for therapeutic use. We conducted a ligand-based drug design of new TLR7 antagonists through a concerted effort encompassing 2D-QSAR, 3D-QSAR, and pharmacophore modelling of 54 reported TLR7 antagonists. The developed 2D-QSAR model depicted an excellent correlation coefficient (R2training: 0.86 and R2test: 0.78) between the experimental and estimated activities. The ligand-based drug design approach utilizing the 3D-QSAR model (R2training: 0.95 and R2test: 0.84) demonstrated a significant contribution of electrostatic potential and steric fields towards the TLR7 antagonism. This consolidated approach, along with a pharmacophore model with high correlation (Rtraining: 0.94 and Rtest: 0.92), was used to design quinazoline-core-based hTLR7 antagonists. Subsequently, the newly designed molecules were subjected to molecular docking onto the previously proposed binding model and a molecular dynamics study for a better understanding of their binding pattern. The toxicity profiles and drug-likeness characteristics of the designed compounds were evaluated with in silico ADMET predictions. This ligand-based study contributes towards a better understanding of lead optimization and the future development of potent TLR7 antagonists.
Influence of Laser Process Parameters, Liquid Medium, and External Field on the Synthesis of Colloidal Metal Nanoparticles Using Pulsed Laser Ablation in Liquid: A Review
Authors: Subhan Abdul , Mourad Abdel-Hamid Ismail , Al-Douri Yarub
Published: June 2022

Pulsed laser ablation in liquid, used for nanoparticle synthesis from solid bulk metal targets (a top-down approach), has been a hot topic of research in the past few decades. It is a highly efficient and ‘green’ fabrication method for producing pure, stable, non-toxic (ligand-free), colloidal nanoparticles, which is often challenging using traditional chemical methods. Due to the short time scale interaction between the laser pulses and the target, it is difficult to achieve complete control on the physical characteristics of metallic nanoparticles. Laser process parameters, liquid environment, and external fields vastly effect the shape and structure of nanoparticles for targeted applications. Past reviews on pulsed laser ablation have focused extensively on synthesising different materials using this technique but little attention has been given to explaining the dependency aspect of the process parameters in fine-tuning the nanoparticle characteristics. In this study, we reviewed the state of the art literature available on this technique, which can help the scientific community develop a comprehensive understanding with special insights into the laser ablation mechanism. We further examined the importance of these process parameters in improving the ablation rate and productivity and analysed the morphology, size distribution, and structure of the obtained nanoparticles. Finally, the challenges faced in nanoparticle research and prospects are presented.
Centrifugal Spinning Enables the Formation of Silver Microfibers with Nanostructures
Authors: Zhang Xujing , Tang Songsong , Wu Zhaokun , Chen Ye , Li Zhen , Wang Zongqian , Zhou Jian
Published: June 2022

Silver nanowires (AgNWs) have received much attention and application in transparent electrodes, wearable electronic devices, and sensors. The hope is for these nanowires to eventually replace the most commonly used transparent electrode material—indium tin oxide (ITO). However, electrospinning used for the preparation of AgNWs on a large scale is limited by its low productivity and high electric field, while the alcohol-thermal method is limited to mixing by-product silver nanoparticles in silver nanowires. We demonstrate a novel and simple centrifugal spinning approach in order to successfully fabricate ultra-long silver microfibers based on AgNO3 and polyvinyl pyrrolidone (PVP). The centrifugal-spun precursor fiber and silver fiber can be prepared to as thin as 390 and 310 nm, respectively. Annealed fibers show typical nanostructures with grains down to a minimum size of 51 nm. Combinations of different parameters, including concentrations of PVP, needle size, and annealing temperature are also investigated, in order to optimize the spinning process of ultra-long silver microfibers. The feasibility of preparing silver microfibers by centrifugal spinning is preliminarily verified, examining prospects for mass production. Furthermore, numerous strategies related to assisting the creation of silver nanofibers using centrifugal spinning are presented as possibilities in future development.
Finite Temperature Ultraviolet-Visible Dielectric Functions of Tantalum Pentoxide: A Combined Spectroscopic Ellipsometry and First-Principles Study
Authors: Zhang Wenjie , Zeng Zhaohui , Cheng Tao , Fei Tianhao , Fu Zhiwei , Liu Xiaoyan , Zhang Jingyi , Yang Jia-Yue
Published: June 2022

Tantalum pentoxide (Ta2O5) has demonstrated promising applications in gate dielectrics and microwave communication devices with its intrinsically high dielectric constant and low dielectric loss. Although there are numerous studies on the dielectric properties of Ta2O5, few studies have focused on the influence of external environmental changes (i.e., temperature and pressure) on the dielectric properties and the underlying physics is not fully understood. Herein, we synthesize Ta2O5 thin films using the magnetron sputtering method, measure the ultraviolet-visible dielectric function at temperatures varying from 300 to 873 K by spectroscopic ellipsometry (SE), and investigate the temperature influence on the dielectric function from first principles. SE experiments observe that temperature has a nontrivial influence on the ultraviolet-visible dielectric function, accompanying the consistently decreased amplitude and increased broadening width for the dominant absorption peak. First-principles calculations confirm that the dominant absorption peak originates from the aggregated energy states near the valence band maximum (VBM) and conduction band minimum (CBM), and the theoretically predicted dielectric functions demonstrate good agreement with the SE experiments. Moreover, by performing first-principles molecular dynamics simulations, the finite-temperature dielectric function is predicted and its change trend with increasing temperature agrees overall with the SE measurements. This work explores the physical origins of temperature influence on the ultraviolet-visible dielectric function of Ta2O5, aimed at promoting its applications in the field of micro-/nanoelectronics.
Rotational Doppler Effect in Vortex Light and Its Applications for Detection of the Rotational Motion
Authors: Cheng Tian-Yu , Wang Wen-Yue , Li Jin-Song , Guo Ji-Xiang , Liu Shuo , Lü Jia-Qi
Published: June 2022

The linear Doppler effect has been widely used to detect the translational motion of objects. However, it suffers difficulties in measuring the angular motion of a rotating target. In recent years, the rotational Doppler effect based on a vortex beam has been helpful to solve the problem of rotational measurement and has attracted extensive attention in remote sensing. This paper expounds the theoretical and experimental basis of the rotational Doppler effect and briefly summarizes its development for the detection of macro and micro targets. Specifically, the properties and analysis methods of a rotational Doppler shift when the vortex beam is misaligned with the rotation axis are described in detail. In addition, the existing problems and further developments in rotation detection based on the rotational Doppler effect are discussed.
Long-Term Creep Compliance of Wood Polymer Composites: Using Untreated Wood Fibers as a Filler in Recycled and Neat Polypropylene Matrix
Authors: Bek Marko , Aulova Alexandra , Črešnar Klementina Pušnik , Matkovič Sebastjan , Kalin Mitjan , Perše Lidija Slemenik
Published: June 2022

Neat (NPP) and recycled (RPP) polypropylene matrix materials were used to prepare wood–polymer composites with untreated wood fibers up to 40 wt.%. Long-term creep properties obtained through the time-temperature superposition showed superior creep resistance of composites with NPP matrix. In part, this is attributed to their higher crystallinity and better interfacial adhesion caused by the formation of a transcrystalline layer. This difference resulted in up to 25% creep compliance reduction of composites with NPP matrix compared to composites with recycled (RPP) polypropylene matrix, which does not form a transcrystalline layer between the fibers and polymer matrix. Despite the overall inferior creep performance of composites with RPP matrix, from the 20 wt.% on, the creep compliance is comparable and even surpasses the creep performance of unfilled NPP matrix and can be a promising way to promote sustainability.
Prosthetic Sockets: Tensile Behavior of Vacuum Infiltrated Fused Deposition Modeling Sandwich Structure Composites
Authors: Cabrera Isaac A. , Hill Parker J. , Zhao Win-Ying , Pike Trinity C. , Meyers Marc A. , Rao Ramesh R. , Lin Albert Y. M.
Published: June 2022

The development of novel materials will enable a new generation of prosthetic devices to be built with additive manufacturing (AM). Vacuum infiltrated sandwich structure composites are a promising approach for building prosthetic sockets via AM. In this paper, we test the tensile properties of 18 different composite material configurations using ASTM D638. These composites were manufactured using a custom vacuum infiltration method and had varying filament materials, infiltrated matrix materials, and print directions. Several material-matrix-print composites showed higher ultimate tensile strengths and reduced anisotropy compared to full-infill control samples. However, the mechanical properties of these composites were limited by a large degree of porosity due to the manufacturing method. Still, the results were sufficiently promising to create a proof of concept prosthetic socket via the vacuum infiltration method. Future research should focus on reducing porosity defects and investigating additional material-matrix-print combinations.
The Negative Aha-Moment, or: Anticipating the Need for Dialogical Tolerance
Authors: Di Blasi Luca
Published: June 2022

Kippbild hermeneutics, developed on the basis of Wittgenstein’s model of Kippbilder, can be understood as a specific postmodern method of coping with (religious) conflicts by relativizing their differences as different ways as seeing as. While it would at first seem that Kippbild hermeneutics enables a relativistic understanding of religious differences, I would like to show that it entangles us ever deeper in the moment in which we understand that the hidden assumption of our (“humanist”, “liberal”, “postmodern”) tolerant superiority towards other groups (e.g., religions) is precisely the moment when we conform to the image we have of the other group. This uncanny experience is what I call a negative aha-moment, and I claim that it could be a means to anticipate the very need for what Paul Mendes-Flohr calls “dialogical tolerance”.
Diagnostic Accuracy of Routine Laboratory Tests for COVID-19
Authors: Davis Joshua , Gilderman Gina
Published: June 2022

Objectives: COVID-19 has ravaged healthcare systems across the globe. Availability of and timely results for PCR testing have made diagnosis in the Emergency Department challenging. Therefore, we sought to determine if routine serum laboratory tests could be diagnostic of COVID-19. Methods: All patients tested for COVID-19 at an academic hospital in Pennsylvania between 1 March 2020–28 April 2020, were retrospectively analyzed. Results of COVID-19 PCR testing and laboratory tests were recorded. Mean difference was used to determine which tests demonstrated a significant difference, with p < 0.01 used, due to multiple observations. The tests that met these criteria had ROC curves and sensitivity and specificity determined. Results: Of the patients identified, 553 had had any laboratory test. All tests that showed a statistically significant mean difference were lower in COVID-19 positive patients. These included white blood cell count, platelets, absolute neutrophil count, absolute lymphocyte count, absolute eosinophil count, alkaline phosphatase, albumin, troponin T, lactic acid, D-DIMER, and procalcitonin. D-Dimer was excluded for only having four tests completed in COVID-19 positive patients. The remaining tests had a specificity of 88–96%, with a sensitivity of 5–50%. Discussion: No single serum laboratory test demonstrated sensitivity for COVID-19. Some tests might be moderately specific, but this was of limited clinical use. Future research should focus on a combination of tests to diagnose COVID-19, and healthcare systems should work to obtain rapid and accurate PCR tests to diagnose COVID-19.
Summer Marine Heatwaves in the Kuroshio-Oyashio Extension Region
Authors: Du Yanzhen , Feng Ming , Xu Zhenhua , Yin Baoshu , Hobday Alistair J.
Published: June 2022

During 1982–2021, the highest sea surface temperature (SST) variability over the North Pacific was in the Kuroshio-Oyashio Extension (KOE) region, with more intense marine heatwaves (MHWs), especially during summertime. In this study, we explored the evolution and driving factors of the strongest summer MHWs based on their cumulative intensity using satellite observations and reanalyzed model results. Strong summer MHWs in 1999, 2008, 2012, and 2016 were initiated and peaked around summer. The more recent summer MHW events in 2018, 2020, and 2021 appeared to be associated with intermittent MHW events in the previous winter that extended to boreal summer. Based on a mixed layer temperature budget analysis from March to their peaks in summer, MHWs in 1999, 2008, 2012, and 2016 were primarily driven by the air-sea heat flux anomalies, with anomalous shortwave radiation due to reduced cloud cover being the dominant factor. Summer MHWs in 2018, 2020, and 2021 were mainly contributed by the ocean memory of winter warming. The northward shift of the Kuroshio Extension axis, the northward intrusion of the anticyclonic eddies, and the decadal warming trend may contribute to the positive sea surface height anomalies and increased upper ocean heat content in the KOE to increase winter SST and precondition the summer MHWs. Understanding MHW variability and the underlying mechanisms will help manage the marine ecosystem of the KOE region, as well as predict climate change impacts.
Multiscale Object-Based Classification and Feature Extraction along Arctic Coasts
Authors: Clark Andrew , Moorman Brian , Whalen Dustin , Vieira Gonçalo
Published: June 2022

Permafrost coasts are experiencing accelerated erosion in response to above average warming in the Arctic resulting in local, regional, and global consequences. However, Arctic coasts are expansive in scale, constituting 30–34% of Earth’s coastline, and represent a particular challenge for wide-scale, high temporal measurement and monitoring. This study addresses the potential strengths and limitations of an object-based approach to integrate with an automated workflow by assessing the accuracy of coastal classifications and subsequent feature extraction of coastal indicator features. We tested three object-based classifications; thresholding, supervised, and a deep learning model using convolutional neural networks, focusing on a Pleaides satellite scene in the Western Canadian Arctic. Multiple spatial resolutions (0.6, 1, 2.5, 5, 10, and 30 m/pixel) and segmentation scales (100, 200, 300, 400, 500, 600, 700, and 800) were tested to understand the wider applicability across imaging platforms. We achieved classification accuracies greater than 85% for the higher image resolution scenarios using all classification methods. Coastal features, waterline and tundra, or vegetation, line, generated from image classifications were found to be within the image uncertainty 60% of the time when compared to reference features. Further, for very high resolution scenarios, segmentation scale did not affect classification accuracy; however, a smaller segmentation scale (i.e., smaller image objects) led to improved feature extraction. Similar results were generated across classification approaches with a slight improvement observed when using deep learning CNN, which we also suggest has wider applicability. Overall, our study provides a promising contribution towards broad scale monitoring of Arctic coastal erosion.
Management, Cooperatives and Sustainability: A New Methodological Proposal for a Holistic Analysis
Authors: Manera Carles , Serrano Eloi
Published: June 2022

This article examines how the advent of the new globalisation and climate change requires us to transform the scientific paradigm of economics and, therefore, poses new challenges for analysis. In particular, it suggests the need for the incorporation of holistic and qualitative tools in order to improve management and economic and business impacts beyond the monetary aspect. Cooperatives are a good starting point because the social economy incorporates these features in its foundations.
Evaluating the Potential Health Risks of Selected Heavy Metals across Four Wastewater Treatment Water Works in Durban, South Africa
Authors: Bakare Babatunde Femi , Adeyinka Gbadebo Clement
Published: June 2022

Poor and inadequate sanitation systems have been considered not only a human health issue, but also an environmental threat that instigates climate change. Nine heavy metals—arsenic (As), cadmium (Cd), cobalt (Co), chromium (Cr), iron (Fe), manganese (Mn), nickel (Ni), lead (Pb), and zinc (Zn)—were evaluated in influent and effluent water samples from four wastewater treatment plants in the Durban metropolis, KwaZulu-Natal, South Africa. The results indicate that the mean concentrations of all the heavy metals in the influent samples ranged from 0.122 to 1.808 mg/L, while the effluent samples had a concentration ranging from 0.118 to 0.854 mg/L. Iron was found to be in the highest concentration and the concentration of Co was the lowest across the wastewater treatment plants. The levels for most of the heavy metals in this study were found to be above the recommended maximum concentrations in surface and effluent waters as stipulated by the World Health Organization, United States Environmental Protection Agency, Food and Agriculture Organization, and the Department of Water Affairs and Forestry of South Africa. According to the toxicity effect due to non-carcinogenic risks, As, Pb, Cr, and Cd are considered to be of medium risk in this study, indicating that a probable adverse health risk is very likely to occur. Additionally, the cancer risk (RI) values were lower than 10−3, which shows that cancer development is very likely in individuals who are exposed. Cancer development associated with dermal absorption is quite negligible; thereby, it does not raise any concerns.
Bayesian Network Analysis of Lymphatic Filariasis Serology from Myanmar Shows Benefit of Adding Antibody Testing to Post-MDA Surveillance
Authors: Dickson Benjamin F. R. , Masson Jesse J. R. , Mayfield Helen J. , Aye Khin Saw , Htwe Kyi May , Roineau Maureen , Andreosso Athena , Ryan Stephanie , Becker Luke , Douglass Janet , Graves Patricia M.
Published: June 2022

The elimination of lymphatic filariasis (LF) is achieved through repeated mass drug administration (MDA) of anti-filarial medications, which interrupts transmission and prevents new infections. Accurate transmission assessments are critical to deciding when to stop MDA. Current methods for evaluating transmission may be insufficiently sensitive, resulting in post-MDA resurgence. We, therefore, evaluated potential diagnostic testing scenarios for post-MDA surveillance. Data were used from two surveys (a household cluster and a cohort) conducted in an area of Mandalay Region, Myanmar, with ongoing transmission following several rounds of MDA. First, age- and sex-adjusted seroprevalence were estimated for the area using the household survey. Next, three Bayesian networks were built from the combined datasets to compare antigens by immunochromatic testing (ICT) and/or Og4C3 enzyme-linked immunosorbent assay (ELISA) and antibody (Ab) detection methods (Wb123 or Bm14 Ab ELISA). The networks were checked for validity and then used to compare diagnostic testing scenarios. The adjusted prevalence from the household survey for antigen, Wb123 Ab and Bm14 Ab were 4.4% (95% CI 2.6–7.3%), 8.7% (5.96–12.5%) and 20.8% (16.0–26.6%), respectively. For the three networks, the True Skill Statistic and Area Under the Receiver Operating Characteristic Curve for antigen, Wb123 and Bm14 Ab were 0.79, 0.68 and 0.55; and 0.97, 0.92 and 0.80, respectively. In the Bayesian network analysis, a positive case was defined as testing positive to one or more infection markers. A missed result was therefore the probability of a positive case having a negative test result to an alternate marker. The probability of a positive case prior to any testing scenario was 17.4%, 16.8% and 26.6% for antigen, Wb123 Ab and Bm14 Ab, respectively. In the antigen-only testing scenario, the probability of a missed positive LF result was 5.2% for Wb123 and 15.6% for Bm14 Ab. The combination of antigen plus Bm14 Ab testing reduced the probability of missing a positive LF case as measured by Wb123 Ab to 0.88%. The combination of antigen plus Wb123 Ab was less successful and yielded an 11.5% probability of a missed positive result by Bm14 Ab testing. Across scenarios, there was a greater discordance between Bm14 and both antigen and Wb123 Ab in the 1–10 age group compared to older ages. These findings suggest that the addition of Bm14 Ab improves the sensitivity of LF testing for current or past infection. The combination of antigen plus Bm14 Ab should therefore be considered for inclusion in post-MDA surveillance to improve the sensitivity of transmission surveys and prevent the premature cessation of MDA.
Editorial to the Special Issue “Quantum Cosmology”
Authors: Moniz Paulo Vargas
Published: June 2022

Some time ago, when I first inquired as to ‘what quantum cosmology is about’, I did approach the hall with a combination of caution as well as eagerness [...]