bluuebunny/crossref_metadata_2025 huggingface dataset:
Tight Sandstone Reservoir Formation Mechanism of Upper Paleozoic Buried Hills in the Huanghua Depression, Bohai Bay Basin, Eastern China
Authors: Zhou Lihong , Li Yong , Jin Fengming , Fu Lixin , Pu Xiugang , Da Lou , Li Hongjun , Liu Haitao , Xu Weikai
Published: December 2021

Carboniferous-Permian petroleum resources in the Huanghua Depression of the Bohai Bay Basin, a super petroleum basin, are important exploration successor targets. The reservoir sedimentary environment of coal measures in the Upper Paleozoic buried hills is variable, and the structural evolution process is complicated, which restricts the optimization of targeting sections. Using the analysis and testing results of logging, thin section, porosity, mercury injection, hydrochemistry, and basin simulation, this study revealed the formation mechanism differences of tight sandstones in the Upper Paleozoic period in different buried hills. The results show that the sandstones are mainly feldspathic sandstone, lithic arkose, feldspathic lithic sandstone, and feldspathic lithic quartz sandstone. The quartz content varies between 25% and 70%, averaging 41%. Feldspar and debris are generally high, averaging 31% and 28%, respectively. Secondary dissolution pores are the main reservoir spaces, with 45% of the tested samples showing porosity of 5–10%, and 15% being lower than 5%. The pore radium is generally lower than 100 nm, and the sandstones are determined as small pore with fine throat and medium pore with fine throat sandstones by mercury saturation results. Frequent changing sedimentary environments and complex diagenetic transformation processes both contribute to the reservoir property differences. The former determines the original pore space, and the latter determines whether they can be used as effective reservoirs by controlling the diagenetic sequences. Combining tectonic movement background and different fluid history, the different formation mechanisms of high-porosity reservoirs are recognized, which are atmospheric leaching dominated (Koucun buried hills), atmospheric water and organic acid co-controlled (Wangguantun and Wumaying buried hills), and organic acid dominated (Nandagang buried hills) influences. The results can be beneficial for tight gas exploration and development in coal measures inside clastic buried hills in the Bohai Bay Basin.
Extraction of Potassium from Feldspar by Roasting with CaCl2 Obtained from the Acidic Leaching of Wollastonite-Calcite Ore
Authors: Türk Tülay , Üçerler Zeynep , Burat Fırat , Bulut Gülay , Kangal Murat Olgaç
Published: December 2021

Potassium, which is included in certain contents in the structure of K-feldspar minerals, has a very important function in the growth of plants. Turkey hosts the largest feldspar reserves in the world and is by far the leader in feldspar mining. The production of potassium salts from local natural sources can provide great contributions both socially and economically in the agriculture industry along with glass production, cleaning materials, paint, bleaching powders, and general laboratory purposes. In this study, potassium extraction from K-feldspar ore with an 8.42% K2O content was studied using chloridizing (CaCl2) roasting followed by water leaching. Initially, to produce wollastonite and calcite concentrates, froth flotation tests were conducted on wollastonite-calcite ore after comminution. Thus, wollastonite and calcite concentrates with purities of 99.4% and 91.96% were successfully produced. Then, a calcite concentrate was combined with hydrochloric acid (HCl) under optimal conditions of a 1 mol/L HCl acid concentration, a 60 °C leaching temperature, and a 10 min leaching time to produce CaCl2. To bring out the importance of roasting before the dissolution process, different parameters such as roasting temperature, duration, and feldspar—CaCl2 ratios were tested. Under optimal conditions (a 900 °C roasting temperature, a 60 min duration, and a 1:1.5 feldspar—CaCl2 ratio), 98.6% of the potassium was successfully extracted by the water leaching process described in this article.
The Effects of High-Grade Metamorphism on Cr-Spinel from the Archean Sittampundi Complex, South India
Authors: Lenaz Davide , Maibam Bidyananda , Adetunji Jacob , Skogby Henrik
Published: December 2021

We investigated the crystal and structural behavior of Cr-bearing spinels from the Archean chromitites of Sittampundi (India), which had been subjected to very high-grade metamorphism. The structural data show that their oxygen positional parameters are among the highest ever recorded for Cr-bearing spinels with similar Cr# and Mg# and very similar to those found for other Archean occurrences. The general agreement between electron microprobe and Mössbauer data indicates that the analyzed spinels are stoichiometric. It is therefore most likely that the PH2O and Ptotal values as well as both the oxygen fugacity and the temperature reached during high-grade metamorphism inhibited the possibility of the non-stoichiometry of chromites, contrary to what can happen in ophiolites, where non-stoichiometry has recently been documented.
Preparation of a Highly Porous Clay-Based Absorbent for Hazard Spillage Mitigation via Two-Step Expansion of Vermiculite
Authors: Nguyen Duc Cuong , Bui Trung Tuyen , Cho Yeong Beom , Kim Yong Shin
Published: December 2021

Expanded vermiculite (eVMT) has been studied as a risk-free, general-purpose absorbent for liquid hazards due to its excellent thermal and chemical stability. Here, vermiculite was expanded by two steps: exfoliation by 30 wt% H2O2 treatment at 60 °C and subsequent expansion by microwave heating. This two-step expansion produced more homogenously separated concertina-like eVMTs with a higher total pore volume of 7.75 cm3 g−1 than the conventional thermal method. The two-step eVMT was found to be greatly superior to the thermal and commercial silver counterparts in hazardous liquid-uptake performance. The uptake was simply interpreted as a physical infilling process of a liquid into the eVMT pores, and the spontaneous hazard removal with a great capacity was discussed with the large pore volume of two-step eVMT and its suitable pore dimensions for capillary action. As a practical device, a prototype absorbent assembly made of these eVMTs demonstrated the successful mitigation of liquid hazards on an impermeable surface.
Optimization of 4-Anilinoquinolines as Dengue Virus Inhibitors
Authors: Huang Pei-Tzu , Saul Sirle , Einav Shirit , Asquith Christopher R. M.
Published: December 2021

Emerging viral infections, including those caused by dengue virus (DENV) and Venezuelan Equine Encephalitis virus (VEEV), pose a significant global health challenge. Here, we report the preparation and screening of a series of 4-anilinoquinoline libraries targeting DENV and VEEV. This effort generated a series of lead compounds, each occupying a distinct chemical space, including 3-((6-bromoquinolin-4-yl)amino)phenol (12), 6-bromo-N-(5-fluoro-1H-indazol-6-yl)quinolin-4-amine (50) and 6-((6-bromoquinolin-4-yl)amino)isoindolin-1-one (52), with EC50 values of 0.63–0.69 µM for DENV infection. These compound libraries demonstrated very limited toxicity with CC50 values greater than 10 µM in almost all cases. Additionally, the lead compounds were screened for activity against VEEV and demonstrated activity in the low single-digit micromolar range, with 50 and 52 demonstrating EC50s of 2.3 µM and 3.6 µM, respectively. The promising results presented here highlight the potential to further refine this series in order to develop a clinical compound against DENV, VEEV, and potentially other emerging viral threats.
Engineered Bacteriorhodopsin May Induce Lung Cancer Cell Cycle Arrest and Suppress Their Proliferation and Migration
Authors: Wong Chui-Wei , Ko Ling-Ning , Huang Hung-Jin , Yang Chii-Shen , Hsu Shan-hui
Published: December 2021

Highly expressible bacteriorhodopsin (HEBR) is a light-triggered protein (optogenetic protein) that has seven transmembrane regions with retinal bound as their chromophore to sense light. HEBR has controllable photochemical properties and regulates activity on proton pumping. In this study, we generated HEBR protein and incubated with lung cancer cell lines (A549 and H1299) to evaluate if there was a growth-inhibitory effect with or without light illumination. The data revealed that the HEBR protein suppressed cell proliferation and induced the G0/G1 cell cycle arrest without light illumination. Moreover, the migration abilities of A549 and H1299 cells were reduced by ~17% and ~31% after incubation with HEBR (40 μg/mL) for 4 h. The Snail-1 gene expression level of the A549 cells was significantly downregulated by ~50% after the treatment of HEBR. In addition, HEBR significantly inhibited the gene expression of Sox-2 and Oct-4 in H1299 cells. These results suggested that the HEBR protein may inhibit cell proliferation and cell cycle progression of lung cancer cells, reduce their migration activity, and suppress some stemness-related genes. These findings also suggested the potential of HEBR protein to regulate the growth and migration of tumor cells, which may offer the possibility for an anticancer drug.
Preparation of Metal-Immobilized Methacrylate-Based Monolithic Columns for Flow-Through Cross-Coupling Reactions
Authors: Sabarudin Akhmad , Shu Shin , Yamamoto Kazuhiro , Umemura Tomonari
Published: December 2021

With the aim of developing efficient flow-through microreactors for high-throughput organic synthesis, in this work, microreactors were fabricated by chemically immobilizing palladium-, nickel-, iron-, and copper-based catalysts onto ligand-modified poly(glycidyl methacrylate-co-ethylene dimethacrylate) [poly(GMA-co-EDMA)] monoliths, which were prepared inside a silicosteel tubing (10 cm long with an inner diameter of 1.0 mm) and modified with several ligands including 5-amino-1,10-phenanthroline (APHEN), iminodiacetic acid (IDA), and iminodimethyl phosphonic acid (IDP). The performance of the resulting microreactors in Suzuki−Miyaura cross-coupling reactions was evaluated, finding that the poly(GMA-co-EDMA) monolith chemically modified with 5-amino-1,10-phenanthroline as a binding site for the palladium catalyst provided an excellent flow-through performance, enabling highly efficient and rapid reactions with high product yields. Moreover, this monolithic microreactor maintained its good activity and efficiency during prolonged use.
A Novel L-Shaped Fluorescent Probe for AIE Sensing of Zinc (II) Ion by a DR/NIR Response
Authors: Diana Rosita , Caruso Ugo , Gentile Francesco Silvio , Di Costanzo Luigi , Panunzi Barbara
Published: December 2021

In the field of optical sensors, small molecules responsive to metal cations are of current interest. Probes displaying aggregation-induced emission (AIE) can solve the problems due to the aggregation-caused quenching (ACQ) molecules, scarcely emissive as aggregates in aqueous media and in tissues. The addition of a metal cation to an AIE ligand dissolved in solution can cause a “turn-on” of the fluorescence emission. Half-cruciform-shaped molecules can be a winning strategy to build specific AIE probes. Herein, we report the synthesis and characterization of a novel L-shaped fluorophore containing a benzofuran core condensed with 3-hydroxy-2-naphthaldehyde crossed with a nitrobenzene moiety. The novel AIE probe produces a fast colorimetric and fluorescence response toward zinc (II) in both in neutral and basic conditions. Acting as a tridentate ligand, it produces a complex with enhanced and red-shifted emission in the DR/NIR spectral range. The AIE nature of both compounds was examined on the basis of X-ray crystallography and DFT analysis.
Risk Assessment of Passive Smoking Based on Analysis of Hair Nicotine and Cotinine as Exposure Biomarkers by In-Tube Solid-Phase Microextraction Coupled On-Line to LC-MS/MS
Authors: Kataoka Hiroyuki , Kaji Sanae , Moai Maki
Published: December 2021

Passive smoking due to environmental tobacco smoke is a serious public health concern because it increases the risk of lung cancer and cardiovascular disease. However, the current status and effect of passive smoking in various lifestyles are not fully understood. In this study, we measured hair nicotine and cotinine levels as exposure biomarkers in non-smokers and assessed the risk from the actual situation of passive smoking in different lifestyle environments. Nicotine and cotinine contents in hair samples of 110 non-smoker subjects were measured by in-tube solid-phase microextraction with on-line coupling to liquid chromatography-tandem mass spectrometry, and self-reported lifestyle questionnaires were completed by the subjects. Nicotine and cotinine were detected at concentrations of 1.38 ng mg−1 and 12.8 pg mg−1 respectively in the hair of non-smokers, with levels significantly higher in subjects who reported being sensitive to tobacco smoke exposure. These levels were also affected by type of food intake and cooking method. Nicotine and cotinine in hair are useful biomarkers for assessing the effects of passive smoking on long-term exposure to environmental tobacco smoke, and our analytical methods can measure these exposure levels in people who are unaware of passive smoking. The results of this study suggest that the environment and places of tobacco smoke exposure and the lifestyle behaviors therein are important for the health effects of passive smoking.
Structural and Spectroscopic Effects of Li+ Substitution for Na+ in LixNa1-xCaGd0.5Ho0.05Yb0.45(MoO4)3 Scheelite-Type Upconversion Phosphors
Authors: Lim Chang-Sung , Aleksandrovsky Aleksandr , Molokeev Maxim , Oreshonkov Aleksandr , Atuchin Victor
Published: December 2021

A set of new triple molybdates, LixNa1-xCaGd0.5(MoO4)3:Ho3+0.05/Yb3+0.45, was successfully manufactured by the microwave-accompanied sol–gel-based process (MAS). Yellow molybdate phosphors LixNa1-xCaGd0.5(MoO4)3:Ho3+0.05/Yb3+0.45 with variation of the LixNa1-x (x = 0, 0.05, 0.1, 0.2, 0.3) ratio under constant doping amounts of Ho3+ = 0.05 and Yb3+ = 0.45 were obtained, and the effect of Li+ on their spectroscopic features was investigated. The crystal structures of LixNa1-xCaGd0.5(MoO4)3:Ho3+0.05/Yb3+0.45 (x = 0, 0.05, 0.1, 0.2, 0.3) at room temperature were determined in space group I41/a by Rietveld analysis. Pure NaCaGd0.5Ho0.05Yb0.45(MoO4)3 has a scheelite-type structure with cell parameters a = 5.2077 (2) and c = 11.3657 (5) Å, V = 308.24 (3) Å3, Z = 4. In Li-doped samples, big cation sites are occupied by a mixture of (Li,Na,Gd,Ho,Yb) ions, and this provides a linear cell volume decrease with increasing Li doping level. The evaluated upconversion (UC) behavior and Raman spectroscopic results of the phosphors are discussed in detail. Under excitation at 980 nm, the phosphors provide yellow color emission based on the 5S2/5F4 → 5I8 green emission and the 5F5 → 5I8 red emission. The incorporated Li+ ions gave rise to local symmetry distortion (LSD) around the cations in the substituted crystalline structure by the Ho3+ and Yb3+ ions, and they further affected the UC transition probabilities in triple molybdates LixNa1-xCaGd0.5(MoO4)3:Ho3+0.05/Yb3+0.45. The complex UC intensity dependence on the Li content is explained by the specificity of unit cell distortion in a disordered large ion system within the scheelite crystal structure. The Raman spectra of LixNa1-xCaGd0.5(MoO4)3 doped with Ho3+ and Yb3+ ions were totally superimposed with the luminescence signal of Ho3+ ions in the range of Mo–O stretching vibrations, and increasing the Li+ content resulted in a change in the Ho3+ multiplet intensity. The individual chromaticity points (ICP) for the LiNaCaGd(MoO4)3:Ho3+,Yb3+ phosphors correspond to the equal-energy point in the standard CIE (Commission Internationale de L’Eclairage) coordinates.
Seriniquinones as Therapeutic Leads for Treatment of BRAF and NRAS Mutant Melanomas
Authors: Hirata Amanda S. , Rezende-Teixeira Paula , Machado-Neto João Agostinho , Jimenez Paula C. , Clair James J. La , Fenical William , Costa-Lotufo Leticia V.
Published: December 2021

Isolated from the marine bacteria Serinicoccus sp., seriniquinone (SQ1) has been characterized by its selective activity in melanoma cell lines marked by its modulation of human dermcidin and induction of autophagy and apoptosis. While an active lead, the lack of solubility of SQ1 in both organic and aqueous media has complicated its preclinical evaluation. In response, our team turned its effort to explore analogues with the goal of returning synthetically accessible materials with comparable selectivity and activity. The analogue SQ2 showed improved solubility and reached a 30–40-fold greater selectivity for melanoma cells. Here, we report a detailed comparison of the activity of SQ1 and SQ2 in SK-MEL-28 and SK-MEL-147 cell lines, carrying the top melanoma-associated mutations, BRAFV600E and NRASQ61R, respectively. These studies provide a definitive report on the activity, viability, clonogenicity, dermcidin expression, autophagy, and apoptosis induction following exposure to SQ1 or SQ2. Overall, these studies showed that SQ1 and SQ2 demonstrated comparable activity and modulation of dermcidin expression. These studies are further supported through the evaluation of a panel of basal expression of key-genes related to autophagy and apoptosis, providing further insight into the role of these mutations. To explore this rather as a survival or death mechanism, autophagy inhibition sensibilized BRAF mutants to SQ1 and SQ2, whereas the opposite happened to NRAS mutants. These data suggest that the seriniquinones remain active, independently of the melanoma mutation, and suggest the future combination of their application with inhibitors of autophagy to treat BRAF-mutated tumors.
Determination of Chemical Composition, In Vitro and In Silico Evaluation of Essential Oil from Leaves of Apium graveolens Grown in Saudi Arabia
Authors: Foudah Ahmed I. , Alqarni Mohammed H. , Alam Aftab , Salkini Mohammad Ayman , Alam Pravej , Alkholifi Faisal K. , Yusufoglu Hasan S.
Published: December 2021

The aim of this study was to explore the composition and evaluate the in silico and in vitro antioxidants and antimicrobial and anti-inflammatory effects of Apium graveolens var. dulce leaves essential oil (AGO) collected from Al-Kharj (Saudi Arabia). AGO was isolated using the hydro-distillation method, and its composition was studied using gas-chromatography-mass Spectrometry (GC–MS), antimicrobial activities using well diffusion assay, and antioxidant and anti-inflammatory activities using spectrophotometric methods. The pharmacological activities of their major compounds were predicted using PASS (prediction of activity spectra for substances) and drug-likening properties by ADME (absorption, distribution, metabolism, and excretion) through web-based online tools. Isocnidilide (40.1%) was identified as the major constituent of AGO along with β-Selinene, Senkyunolide A, Phytyl acetate, and 3-Butylphthalide. AGO exhibited a superior antibacterial activity, and the strongest activity was detected against Gram-positive bacteria and Candida albicans. Additionally, it exhibited a weaker antioxidant potential and stronger anti-inflammatory effects. PASS prediction supported the pharmacological finding, whereas ADMET revealed the safety of AGO. The molecular docking of isocnidilide was carried out for antibacterial (DNA gyrase), antioxidant (tyrosinase), and anti-inflammatory (cyclooxygenase-2) activities. The docking simulation results were involved hydrophilic interactions and demonstrated high binding affinity of isocnidilide for anti-inflammatory protein (cycloxygenase-2). The presence of isocnidilide makes AGO a potential anti-inflammatory and antimicrobial agent. AGO, and its major metabolite isocnidilide, may be a suitable candidate for the future drug development.
Boiling Technique-Based Food Processing Effects on the Bioactive and Antimicrobial Properties of Basil and Rosemary
Authors: Salamatullah Ahmad Mohammad , Hayat Khizar , Arzoo Shaista , Alzahrani Abdulhakeem , Ahmed Mohammed Asif , Yehia Hany M. , Alsulami Tawfiq , Al-Badr Nawal , Al-Zaied Bandar Ali M , Althbiti Mohammed Musaad
Published: December 2021

Rosemary (Rosmarinus officinalis) and basil (Ocimum sanctum Linn) are mostly used as herbal teas, made by steeping whole or ground herbs in boiling water. Hence, it is important to know the effect of boiling time on the bioactivity of these herbs. The effect of different boiling times (5, 10, and 15 min) on the antioxidant and antimicrobial properties, and some selected phenolic compounds of these herbs was examined in this study. Experimental results revealed that basil displayed the highest total polyphenol content (TPC), total flavonoid content (TFC), and antioxidant activity when it was boiled for 5 min, and the lowest TPC was obtained when it was boiled for 15 min. On the other hand, rosemary had the highest TPC, TFC, and antioxidant potential after being boiled for 15 min, while it had the lowest after being boiled for 5 min. There was no growth inhibition of rosemary extracts against gram-negative bacteria, whereas higher growth inhibition was observed against gram-positive bacteria. The MIC and MBC of rosemary ethanolic extract against Listeria monocytogenes were 5 and 5 mg/mL and against B. subtilis were 10 and 10 mg/mL, respectively. While MIC and MBC of methanolic extract against L. monocytogenes were 5 and 5 mg/mL and against Bacillus subtilis were and 5 and 5 mg/mL, respectively. Salicylic acid was the most abundant (324.7 mg/100 g dry weight (dw)) phenolic compound in the rosemary sample boiled for 5 min, and acetyl salicylic acid was the most abundant (122.61 mg/10 g dw) phenolic compound in the basil sample boiled for 15 min.
Visible-Light-Induced Catalytic Selective Halogenation with Photocatalyst
Authors: Luu Truong Giang , Jung Yongju , Kim Hee-Kwon
Published: December 2021

Halide moieties are essential structures of compounds in organic chemistry due to their popularity and wide applications in many fields such as natural compounds, agrochemicals, and pharmaceuticals. Thus, many methods have been developed to introduce halides into various organic molecules. Recently, visible-light-driven reactions have emerged as useful methods of organic synthesis. Particularly, halogenation strategies using visible light have significantly improved the reaction efficiency and reduced toxicity, as well as promoted reactions under mild conditions. In this review, we have summarized recent studies in visible-light-mediated halogenation (chlorination, bromination, and iodination) with photocatalysts.
Development of New Efficient Adsorbent by Functionalization of Mg3Al-LDH with Methyl Trialkyl Ammonium Chloride Ionic Liquid
Authors: Țolea Samuel Nick , Cocheci Laura , Lupa Lavinia , Vodă Raluca , Pode Rodica
Published: December 2021

The present paper describes a new way of obtaining an efficient adsorbent material by functionalization of Mg3Al layered double hydroxides (LDH) with methyl trialkyl ammonium chloride-ionic liquid (IL) using two methods: ultrasound and cosynthesis. Layered double hydroxides are good solid support for the functionalization with ionic liquids due to their well-ordered structure. The immobilization of the ILs in suitable solid supports combine the advantages of the ILs with the properties of the solid supports bringing more benefits such as use of lower quantity of ILs and avoiding of ILs loss in the aqua phase which overall decrease the treatment costs. In case of ultrasound method of functionalization is assured a uniform distribution of IL on the solid surface, but through immobilization by cosynthesis due to the tunable properties of LDH, is assured an intercalation of the ILs between the LDH layers. This fact was highlighted by the X-ray diffraction (RXD), scanning electron microscopy (SEM) analyses and Fourier-transform infrared (FTIR) spectroscopy of the obtained adsorbent. The added value brought by the functionalization of Mg3Al with the studied IL was underlined by the adsorption studies conducted in the treatment process of water with diclofenac content. Kinetic, thermodynamic, and equilibrium studies were performed. DCF adsorption onto the studied materials correspond to a chemisorption, the pseudo-second-order kinetic model describing the most accurately the experimental data. DCF adsorption onto the studied materials occurs as a heterogeneous process, with the experimental data fitting best with the SIPS isotherm. The sample obtained through cosynthesis developed a maximum adsorption capacity of 648 mg/g.
Computational Simulation of HIV Protease Inhibitors to the Main Protease (Mpro) of SARS-CoV-2: Implications for COVID-19 Drugs Design
Authors: Yu Wei , Wu Xiaomin , Zhao Yizhen , Chen Chun , Yang Zhiwei , Zhang Xiaochun , Ren Jiayi , Wang Yueming , Wu Changwen , Li Chengming , Chen Rongfeng , Wang Xiaoli , Zheng Weihong , Liao Huaxin , Yuan Xiaohui
Published: December 2021

SARS-CoV-2 is highly homologous to SARS-CoV. To date, the main protease (Mpro) of SARS-CoV-2 is regarded as an important drug target for the treatment of Coronavirus Disease 2019 (COVID-19). Some experiments confirmed that several HIV protease inhibitors present the inhibitory effects on the replication of SARS-CoV-2 by inhibiting Mpro. However, the mechanism of action has still not been studied very clearly. In this work, the interaction mechanism of four HIV protease inhibitors Darunavir (DRV), Lopinavir (LPV), Nelfinavir (NFV), and Ritonavire (RTV) targeting SARS-CoV-2 Mpro was explored by applying docking, molecular dynamics (MD) simulations, and MM–GBSA methods using the broad-spectrum antiviral drug Ribavirin (RBV) as the negative and nonspecific control. Our results revealed that LPV, RTV, and NFV have higher binding affinities with Mpro, and they all interact with catalytic residues His41 and the other two key amino acids Met49 and Met165. Pharmacophore model analysis further revealed that the aromatic ring, hydrogen bond donor, and hydrophobic group are the essential infrastructure of Mpro inhibitors. Overall, this study applied computational simulation methods to study the interaction mechanism of HIV-1 protease inhibitors with SARS-CoV-2 Mpro, and the findings provide useful insights for the development of novel anti-SARS-CoV-2 agents for the treatment of COVID-19.
Inorganic Materials and Metal–Organic Frameworks: Editorial Announcement
Authors: Zamora Félix
Published: December 2021

Dear Readers, [...]
Long-Time Behavior of Surface Properties of Microstructures Fabricated by Multiphoton Lithography
Authors: Dudziak Mateusz , Topolniak Ievgeniia , Silbernagl Dorothee , Altmann Korinna , Sturm Heinz
Published: December 2021

The multiphoton lithography (MPL) technique represents the future of 3D microprinting, enabling the production of complex microscale objects with high precision. Although the MPL fabrication parameters are widely evaluated and discussed, not much attention has been given to the microscopic properties of 3D objects with respect to their surface properties and time-dependent stability. These properties are of crucial importance when it comes to the safe and durable use of these structures in biomedical applications. In this work, we investigate the surface properties of the MPL-produced SZ2080 polymeric microstructures with regard to the physical aging processes during the post-production stage. The influence of aging on the polymeric microstructures was investigated by means of Atomic Force Microscopy (AFM) and X-ray Photoelectron Spectroscopy (XPS). As a result, a time-dependent change in Young’s Modulus, plastic deformation, and adhesion and their correlation to the development in chemical composition of the surface of MPL-microstructures are evaluated. The results presented here are valuable for the application of MPL-fabricated 3D objects in general, but especially in medical technology as they give detailed information of the physical and chemical time-dependent dynamic behavior of MPL-printed surfaces and thus their suitability and performance in biological systems.
Detailed Calorimetric Analysis of Mixed Micelle Formation from Aqueous Binary Surfactants for Design of Nanoscale Drug Carriers
Authors: Juhász Ádám , Seres László , Varga Norbert , Ungor Ditta , Wojnicki Marek , Csapó Edit
Published: December 2021

While numerous papers have been published according to the binary surfactant mixtures, only a few articles provide deeper information on the composition dependence of the micellization, and even less work attempts to apply the enhanced feature of the mixed micelles. The most important parameter of the self-assembled surfactants is the critical micelle concentration (cmc), which quantifies the tendency to associate, and provides the Gibbs energy of micellization. Several techniques are known for determining the cmc, but the isothermal titration calorimetry (ITC) can be used to measure both cmc and enthalpy change (ΔmicH) accompanying micelle formation. Outcomes of our calorimetric investigations were evaluated using a self-developed routine for handling ITC data and the thermodynamic parameters of mixed micelle formation were obtained from the nonlinear modelling of temperature- and composition- dependent enthalpograms. In the investigated temperature and micelle mole fractions interval, we observed some intervals where the cmc is lower than the ideal mixing model predicted value. These equimolar binary surfactant mixtures showed higher solubilization ability for poorly water-soluble model drugs than their individual compounds. Thus, the rapid and fairly accurate calorimetric analysis of mixed micelles can lead to the successful design of a nanoscale drug carrier.
Near-Ambient Pressure XPS and MS Study of CO Oxidation over Model Pd-Au/HOPG Catalysts: The Effect of the Metal Ratio
Authors: Bukhtiyarov Andrey V. , Prosvirin Igor P. , Panafidin Maxim A. , Fedorov Alexey Yu. , Klyushin Alexander Yu. , Knop-Gericke Axel , Zubavichus Yan V. , Bukhtiyarov Valery I.
Published: December 2021

In this study, the dependence of the catalytic activity of highly oriented pyrolytic graphite (HOPG)-supported bimetallic Pd-Au catalysts towards the CO oxidation based on the Pd/Au atomic ratio was investigated. The activities of two model catalysts differing from each other in the initial Pd/Au atomic ratios appeared as distinctly different in terms of their ignition temperatures. More specifically, the PdAu-2 sample with a lower Pd/Au surface ratio (~0.75) was already active at temperatures less than 150 °C, while the PdAu-1 sample with a higher Pd/Au surface ratio (~1.0) became active only at temperatures above 200 °C. NAP XPS revealed that the exposure of the catalysts to a reaction mixture at RT induces the palladium surface segregation accompanied by an enrichment of the near-surface regions of the two-component Pd-Au alloy nanoparticles with Pd due to adsorption of CO on palladium atoms. The segregation extent depends on the initial Pd/Au surface ratio. The difference in activity between these two catalysts is determined by the presence or higher concentration of specific active Pd sites on the surface of bimetallic particles, i.e., by the ensemble effect. Upon cooling the sample down to room temperature, the reverse redistribution of the atomic composition within near-surface regions occurs, which switches the catalyst back into inactive state. This observation strongly suggests that the optimum active sites emerge under reaction conditions exclusively, involving both high temperature and a reactive atmosphere.
Single-Walled Carbon Nanotube Synthesis Yield Variation in a Horizontal Chemical Vapor Deposition Reactor
Authors: Jo Sung-Il , Jeong Goo-Hwan
Published: December 2021

The controlled synthesis of single-walled carbon nanotubes (SWNTs) is essential for their industrial application. This study investigates the synthesis yield of SWNTs, which depends on the positions of the samples on a horizontal chemical vapor deposition (CVD) system. Methane and Fe thin films were used as the feedstock and catalyst for SWNTs synthesis, respectively. A high-resolution scanning electron microscope was used to examine the synthesis yield variation of the SWNTs along the axial distance of the reactor. The morphology and crystallinity of the fabricated SWNTs were evaluated by atomic force microscopy and Raman spectroscopy, respectively. We observed that the highest synthesis yield of the SWNTs was obtained in the rear region of the horizontal reactor, and not the central region. These results can be applied to the synthesis of various low-dimensional nanomaterials, such as semiconducting nanowires and transition metal dichalcogenides, especially when a horizontal CVD chamber is used.
Scavenger with Protonated Phosphite Ions for Incredible Nanoscale ZrO2-Abrasive Dispersant Stability Enhancement and Related Tungsten-Film Surface Chemical–Mechanical Planarization
Authors: Kim Seong-In , Jeong Gi-Ppeum , Lee Seung-Jae , Lee Jong-Chan , Lee Jun-Myeong , Park Jin-Hyung , Bae Jae-Young , Park Jea-Gun
Published: December 2021

For scaling-down advanced nanoscale semiconductor devices, tungsten (W)-film surface chemical mechanical planarization (CMP) has rapidly evolved to increase the W-film surface polishing rate via Fenton-reaction acceleration and enhance nanoscale-abrasive (i.e., ZrO2) dispersant stability in the CMP slurry by adding a scavenger to suppress the Fenton reaction. To enhance the ZrO2 abrasive dispersant stability, a scavenger with protonate-phosphite ions was designed to suppress the time-dependent Fenton reaction. The ZrO2 abrasive dispersant stability (i.e., lower H2O2 decomposition rate and longer H2O2 pot lifetime) linearly and significantly increased with scavenger concentration. However, the corrosion magnitude on the W-film surface during CMP increased significantly with scavenger concentration. By adding a scavenger to the CMP slurry, the radical amount reduction via Fenton-reaction suppression in the CMP slurry and the corrosion enhancement on the W-film surface during CMP performed that the W-film surface polishing rate decreased linearly and notably with increasing scavenger concentration via a chemical-dominant CMP mechanism. Otherwise, the SiO2-film surface polishing rate peaked at a specific scavenger concentration via a chemical and mechanical-dominant CMP mechanism. The addition of a corrosion inhibitor with a protonate-amine functional group to the W-film surface CMP slurry completely suppressed the corrosion generation on the W-film surface during CMP without a decrease in the W- and SiO2-film surface polishing rate.
Experimental Investigation and Numerical Simulation for Corrosion Rate of Amorphous/Nano-Crystalline Coating Influenced by Temperatures
Authors: Al-Abboodi Hamid , Fan Huiqing , Mahmood Ibtihal A. , Al-Bahrani Mohammed
Published: December 2021

A high-velocity oxygen fuel (HVOF) system was employed to prepare a Fe49.7Cr18Mn1.9Mo7.4W1.6B15.2C3.8Si2.4 amorphous coating on mild steel. The electrochemical behavior of the resultant coatings, namely as-sprayed coating and vacuum heat-treated coating (at 650 °C and 800 °C), were investigated in a 3.5% NaCl solution at variable temperatures using scanning electron microscopy (SEM), electrochemical impedance spectroscopy (EIS), potentiodynamic polarization, optical microscopy (OM), and XRD diffraction. Moreover, COMSOL Multiphysics version 5.5 software were employed for predicting the galvanic corrosion of amorphous material immersed in an aqueous NaCl solution, using the software finite element kit. The experiments demonstrated that the coatings’ pitting resistance was significantly affected by temperature. The results also showed that temperature affected the pitting corrosion rate and changed the shape of the pits. However, the changes were not as extreme as those observed in stainless steel. Furthermore, there was no significant difference between the as-sprayed coating and the vacuum-heat-treated coating at 650 °C. At low NaCl concentrations at and temperatures below the critical pitting temperature, the resulting pits were significantly small with a hemisphere-like. By contrast, at a higher NaCl concentration at 70 °C, particularly in the case of heating at 650 °C, the pits appearing on the Fe-based amorphous coating were vast and sometimes featured a lacy cover.
Quantitative Assessment of Chirality of Protein Secondary Structures and Phenylalanine Peptide Nanotubes
Authors: Sidorova Alla , Bystrov Vladimir , Lutsenko Aleksey , Shpigun Denis , Belova Ekaterina , Likhachev Ilya
Published: December 2021

In this study we consider the features of spatial-structure formation in proteins and their application in bioengineering. Methods for the quantitative assessment of the chirality of regular helical and irregular structures of proteins are presented. The features of self-assembly of phenylalanine (F) into peptide nanotubes (PNT), which form helices of different chirality, are also analyzed. A method is proposed for calculating the magnitude and sign of the chirality of helix-like peptide nanotubes using a sequence of vectors for the dipole moments of individual peptides.
Special Issue: Application of SERS for Nanomaterials
Authors: Birke Ronald L.
Published: December 2021

Surface-enhanced Raman scattering (SERS) is now a relatively mature field of spectroscopy, with it having been almost 50 years since its first experimental demonstration [...]
Home-Based Monitoring of Eating in Adolescents: A Pilot Study
Authors: Idris Ghassan , Smith Claire , Galland Barbara , Taylor Rachael , Robertson Christopher John , Farella Mauro
Published: December 2021

Objectives: To investigate eating episodes in a group of adolescents in their home-setting using wearable electromyography (EMG) and camera, and to evaluate the agreement between the two devices. Approach: Fifteen adolescents (15.5 ± 1.3 years) had a smartphone-assisted wearable-EMG device attached to the jaw to assess chewing features over one evening. EMG outcomes included chewing pace, time, episode count, and mean power. An automated wearable-camera worn on the chest facing outwards recorded four images/minute. The agreement between the camera and the EMG device in detecting eating episodes was evaluated by calculating specificity, sensitivity, and accuracy. Main results: The features of eating episodes identified by EMG throughout the entire recording time were (mean (SD)); chewing pace 1.64 (0.20) Hz, time 10.5 (10.4) minutes, episodes count 56.8 (39.0), and power 32.1% (4.3). The EMG device identified 5.1 (1.8) eating episodes lasting 27:51 (16:14) minutes whereas the cameras indicated 2.4 (2.1) episodes totaling 14:49 (11:18) minutes, showing that the EMG-identified chewing episodes were not all detected by the camera. However, overall accuracy of eating episodes identified ranged from 0.8 to 0.92. Significance: The combination of wearable EMG and camera is a promising tool to investigate eating behaviors in research and clinical-settings.
The Association between Trajectories of Anthropometric Variables and Risk of Diabetes among Prediabetic Chinese
Authors: Li Fang , Chen Lizhang
Published: December 2021

In order to explore the association between trajectories of body mass index (BMI) and mid-upper arm circumference (MUAC) and diabetes and to assess the effectiveness of the models to predict diabetes among Chinese prediabetic people, we conducted this study. Using a national longitudinal study, 1529 cases were involved for analyzing the association between diabetes and BMI trajectories or MUAC trajectories. Growth mixture modeling was conducted among the prediabetic Chinese population to explore the trajectories of BMI and MUAC, and logistic regression was applied to evaluate the association between these trajectories and the risk of diabetes. The receiver operating characteristic curve (ROC) and the area under the curve (AUC) were applied to assess the feasibility of prediction. BMI and MUAC were categorized into 4-class trajectories, respectively. Statistically significant associations were observed between diabetes in certain BMI and MUAC trajectories. The AUC for trajectories of BMI and MUAC to predict diabetes was 0.752 (95% CI: 0.690–0.814). A simple cross-validation using logistic regression indicated an acceptable efficiency of the prediction. Diabetes prevention programs should emphasize the significance of body weight control and maintaining skeletal muscle mass and resistance training should be recommended for prediabetes.
Awareness of Fluid Losses Does Not Impact Thirst during Exercise in the Heat: A Double-Blind, Cross-Over Study
Authors: Capitán-Jiménez Catalina , Aragón-Vargas Luis F.
Published: December 2021

Background: Thirst has been used as an indicator of dehydration; however, as a perception, we hypothesized that it could be affected by received information related to fluid losses. The purpose of this study was to identify whether awareness of water loss can impact thirst perception during exercise in the heat. Methods: Eleven males participated in two sessions in random order, receiving true or false information about their fluid losses every 30 min. Thirst perception (TP), actual dehydration, stomach fullness, and heat perception were measured every 30 min during intermittent exercise until dehydrated by ~4% body mass (BM). Post exercise, they ingested water ad libitum for 30 min. Results: Pre-exercise BM, TP, and hydration status were not different between sessions (p > 0.05). As dehydration progressed during exercise, TP increased significantly (p = 0.001), but it was the same for both sessions (p = 0.447). Post-exercise water ingestion was almost identical (p = 0.949) in the two sessions. Conclusion: In this study, thirst was a good indicator of fluid needs during exercise in the heat when no fluid was ingested, regardless of receiving true or false water loss information.
Prospective Association of the Portfolio Diet with All-Cause and Cause-Specific Mortality Risk in the Mr. OS and Ms. OS Study
Authors: Lo Kenneth , Glenn Andrea J. , Yeung Suey , Kendall Cyril W. C. , Sievenpiper John L. , Jenkins David J. A. , Woo Jean
Published: December 2021

The Portfolio Diet has demonstrated its cardiovascular benefit from interventions, but the association between Portfolio Diet adherence and the risk of all-cause and cause-specific mortality has not been examined in Chinese population. The present study has collected Portfolio Diet adherence (assessed by food frequency questionnaire), lifestyle factors and mortality status of 3991 participants in the Mr. Osteoporosis (OS) and Ms. OS Study. Cox regression models were used to examine the association between the Portfolio Diet adherence and mortality risk (all-cause, cardiovascular disease or cancer). The highest quartile of the Portfolio Diet score was associated with a 28% lower risk of all-cause (hazard ratio, HR: 0.72) and cancer (HR: 0.72) mortality, respectively. The association between Portfolio Diet adherence and cardiovascular disease mortality did not reach statistical significance (HR: 0.90, 95% CI = 0.64, 1.26). Among male participants, the highest adherence to the Portfolio Diet was also associated with a lower risk of all-cause (HR: 0.63) and cancer mortality (HR: 0.59), and there was an inverse association between food sources of plant protein and the risk of cardiovascular mortality (HR: 0.50). However, most associations between the Portfolio Diet and mortality were not significant among females. The protection for cancer mortality risk might reach the plateau at the highest adherence to the Portfolio Diet for females. To conclude, greater adherence to the Portfolio Diet was significantly associated with a lower risk of mortality in Hong Kong older adults, and the associations appeared stronger among males.
“Now I Feel a Little Bit More Secure”: The Impact of SNAP Enrollment on Older Adult SSI Recipients
Authors: Savin Katie , Morales Alena , Levi Ronli , Alvarez Dora , Seligman Hilary
Published: December 2021

In June 2019, California expanded Supplemental Nutrition Assistance Program (SNAP) eligibility to Supplemental Security Income (SSI) beneficiaries for the first time. This research assesses the experience and impact of new SNAP enrollment among older adult SSI recipients, a population characterized by social and economic precarity. We conducted semi-structured, in-depth interviews with 20 SNAP participants to explore their experiences with new SNAP benefits. Following initial coding, member-check groups allowed for participants to provide feedback on preliminary data analysis. Findings demonstrate that SNAP enrollment improved participants’ access to nutritious foods of their choice, contributed to overall budgets, eased mental distress resulting from poverty, and reduced labor spent accessing food. For some participants, SNAP benefit amounts were too low to make any noticeable impact. For many participants, SNAP receipt was associated with stigma, which some considered to be a social “cost” of poverty. Increased benefit may be derived from pairing SNAP with other public benefits. Together, the impacts of and barriers to effective use of SNAP benefits gleaned from this study deepen our understanding of individual- and neighborhood-level factors driving health inequities among low-income, disabled people experiencing food insecurity and SNAP recipients.
Text Messages to Curb Sugar-Sweetened Beverage Consumption among Pregnant Women and Mothers: A Mobile Health Randomized Controlled Trial
Authors: Woo Baidal Jennifer A. , Nichols Kelsey , Charles Nalini , Chernick Lauren , Duong Ngoc , Finkel Morgan A. , Falbe Jennifer , Valeri Linda
Published: December 2021

Racial, ethnic, and socioeconomic disparities in childhood obesity in the United States (U.S.) originate in early life. Maternal sugar-sweetened beverage (SSB) consumption is an early life risk factor for later offspring obesity. The goal of this study was to test the effects of policy-relevant messages delivered by text messages mobile devices (mHealth) on maternal SSB consumption. In this three-arm 1-month randomized controlled trial (RCT), pregnant women or mothers of infants in predominantly Hispanic/Latino New York City neighborhoods were randomized to receive one of three text message sets: graphic beverage health warning labels, beverage sugar content information, or attention control. The main outcome was change in maternal self-reporting of average daily SSB consumption from baseline to one month. Among 262 participants, maternal SSB consumption declined over the 1-month period in all three arms. No intervention effect was detected in primary analyses. In sensitivity analyses accounting for outliers, graphic health warning labels reduced maternal SSB consumption by 28 kcal daily (95% CI: −56, −1). In this mHealth RCT among pregnant women and mothers of infants, graphic health warning labels and beverage sugar content information did not reduce maternal SSB consumption.