bluuebunny/crossref_metadata_2025 huggingface dataset:
Retrospective Analysis for Dose Reduction to Organs at Risk with New Personalized Breast Holder (PERSBRA) in Left Breast IMRT
Authors: Chen Chiu-Ping , Chen Tung-Ho , Chiou Jeng-Fong , Chen Yi-Ju , Kuo Chia-Chun , Tseng Kuo-Hsiung , Chung Meng-Yun , Chen Chun-You , Wu Jeng-You , Lu Long-Sheng , Hsu Shih-Ming
Published: August 2022

This study evaluated dose differences in normal organs at risk, such as the lungs, heart, left anterior descending artery (LAD), right coronary artery, left ventricle, and right breast under personalized breast holder (PERSBRA), when using intensity-modulated radiation therapy (IMRT). This study evaluated the radiation protection offered by PERSBRA in left breast cancer radiation therapy. Here, we retrospectively collected data from 24 patients with left breast cancer who underwent breast-conserving surgery as well as IMRT radiotherapy. We compared the dose differences in target coverage and organs at risk with and without PERSBRA. For target coverage, tumor prescribed dose 95% coverage, conformity index, and homogeneity index were evaluated. For organs at risk, we compared the mean heart dose, mean left ventricle dose, LAD maximum and mean dose, mean left lung receiving 20 Gy, 10 Gy, and 5 Gy of left lung volume, maximum and mean coronary artery of the right, maximum of right breast, and mean dose. Good target coverage was achieved with and without PERSBRA. When PERSBRA was used with IMRT, the mean dose of the heart decreased by 42%, the maximum dose of LAD decreased by 26.4%, and the mean dose of LAD decreased by 47.0%. The mean dose of the left ventricle decreased by 54.1%, the volume (V20) of the left lung that received 20 Gy decreased by 22.8%, the volume (V10) of the left lung that received 10 Gy decreased by 19.8%, the volume (V5) of the left lung that received 5 Gy decreased by 15.7%, and the mean dose of the left lung decreased by 23.3%. Using PERSBRA with IMRT greatly decreases the dose to organs at risk (left lung, heart, left ventricle, and LAD). This study found that PERSBRA with IMRT can achieve results similar to deep inspiration breath-hold radiotherapy (DIBH) in terms of reducing the heart radiation dose and the risk of developing heart disease in patients with left breast cancer who cannot undergo DIBH.
Time Lag between COVID-19 Diagnosis and Symptoms Onset for Different Population Groups: Evidence That Self-Testing in Schools Was Associated with Timely Diagnosis among Children
Authors: Mellou Kassiani , Sapounas Spyros , Panagoulias Ioannis , Gkova Maria , Papadima Kalliopi , Andreopoulou Anastasia , Kalotychou Danai , Chatzopoulos Michalis , Gkolfinopoulou Kassiani , Papaevangelou Vassiliki , Tsiodras Sotirios , Panagiotakopoulos Georgios , Zaoutis Theoklis , Paraskevis Dimitrios
Published: August 2022

Early identification of COVID-19 cases has been vital for reducing transmission and enabling treatment. In Greece, in autumn 2021 when Delta was the predominant circulating variant, unvaccinated citizens had to be tested before attending activities, and self-testing was required twice a week for students (5–17 years). Here, we describe the time of diagnosis by age group and possible exposure to assess testing strategies (September to November 2021). Information on the presence of symptoms at the time of diagnosis was available for 69,298 cases; 24,855 (36%) were asymptomatic or tested the same day as onset (early diagnosis), 21,310 (31%) reported testing one day after, and 23,133 (33%) did so two or more days after the onset of symptoms. The median lag was 2 days (1–14). Early diagnosis significantly differed among age groups (p-value < 0.001) and was higher among children. For every one-year increase of age, the odds of an early diagnosis were reduced by 1%. Cases exposed during training activities or in settings such as accommodation centers and hospitals were more frequently diagnosed early. The percentage of persons having a positive self-test before a rapid test/PCR diagnosis ranged from 7% in the age group of 60 years and above to 86% in the age group of 5–17 years. The provision of self-tests in schools and increased testing in closed settings led to an earlier diagnosis and probably to a decreased transmission of the virus in the period during which Delta was the predominant variant in Greece. However, more effort is needed for early diagnosis of adults in the community, especially after the onset of symptoms.
Quantitative Values from Synthetic MRI Correlate with Breast Cancer Subtypes
Authors: Kazama Toshiki , Takahara Taro , Kwee Thomas C. , Nakamura Noriko , Kumaki Nobue , Niikura Naoki , Niwa Tetsu , Hashimoto Jun
Published: August 2022

The purpose of this study is to correlate quantitative T1, T2, and proton density (PD) values with breast cancer subtypes. Twenty-eight breast cancer patients underwent MRI of the breast including synthetic MRI. T1, T2, and PD values were correlated with Ki-67 and were compared between ER-positive and ER-negative cancers, and between Luminal A and Luminal B cancers. The effectiveness of T1, T2, and PD in differentiating the ER-negative from the ER-positive group and Luminal A from Luminal B cancers was evaluated using receiver operating characteristic analysis. Mean T2 relaxation of ER-negative cancers was significantly higher than that of ER-positive cancers (p < 0.05). The T1, T2, and PD values exhibited a strong positive correlation with Ki-67 (Pearson’s r = 0.75, 0.69, and 0.60 respectively; p < 0.001). Among ER-positive cancers, T1, T2, and PD values of Luminal A cancers were significantly lower than those of Luminal B cancers (p < 0.05). The area under the curve (AUC) of T2 for discriminating ER-negative from ER-positive cancers was 0.87 (95% CI: 0.69–0.97). The AUC of T1 for discriminating Luminal A from Luminal B cancers was 0.83 (95% CI: 0.61–0.95). In conclusion, quantitative values derived from synthetic MRI show potential for subtyping of invasive breast cancers.
Characterization of a mGluR5 Knockout Rat Model with Hallmarks of Fragile X Syndrome
Authors: Dahl Victoria , Helmbrecht Hawley , Rios Sigler Ana , Hildahl Kate , Sullivan Holly , Janakiraman Sanjana , Jasti Saahiti , Nance Elizabeth
Published: August 2022

The number of reported cases of neurodevelopmental disorders has increased significantly in the last few decades, but the etiology of these diseases remains poorly understood. There is evidence of a fundamental link between genetic abnormalities and symptoms of autism spectrum disorders (ASDs), and the most common monogenetic inheritable form of ASDs is Fragile X Syndrome (FXS). Previous studies indicate that FXS is linked to glutamate signaling regulation by the G-protein-coupled metabotropic glutamate receptor 5 (mGluR5), which has been shown to have a regulatory role in neuroinflammation. We characterized the effect of knocking out mGluR5 in an organism known to have complex cognitive functions—the rat. The heterozygous phenotype is the most clinically relevant; therefore, we performed analysis in heterozygous pups. We showed developmental abnormalities in heterozygous mGluR5 knockout rats, as well as a significant increase in chemokine (C-X-C motif) ligand 1 (CXCL) expression, a hallmark indicator of early onset inflammation. We quantified an increase in microglial density in the knockout pups and quantified morphological phenotypes representative of greater reactivity in the male vs. female and postnatal day 28 heterozygous pups compared to postnatal day 14 heterozygous pups. In response to injury, reactive microglia release matrix metalloproteases, contribute to extracellular matrix (ECM) breakdown, and are responsible for eradicating cellular and molecular debris. In our study, the changes in microglial density and reactivity correlated with abnormalities in the mRNA expression levels of ECM proteins and with the density of perineuronal nets. We saw atypical neuropsychiatric behavior in open field and elevated plus tests in heterozygous pups compared to wild-type litter and age-matched controls. These results demonstrate the pathological potential of the mGluR5 knockout in rats and further support the presence of neuroinflammatory roots in ASDs.
Evolution of Fe-Rich Phases in Thermally Processed Aluminum 6061 Powders for AM Applications
Authors: Tsaknopoulos Kyle , Walde Caitlin , Tsaknopoulos Derek , Cote Danielle L.
Published: August 2022

Gas-atomized powders are frequently used in metal additive manufacturing (MAM) processes. During consolidation, certain properties and microstructural features of the feedstock can be retained. Such features include porosity, secondary phases, and oxides. Of particular importance to alloys such as Al 6061, secondary phases found in the feedstock powder can be directly related to those of the final consolidated form, especially for solid-state additive manufacturing. Al 6061 is a heat-treatable alloy that is commonly available in powder form. While heat treatments of 6061 have been widely studied in wrought form, little work has been performed to study the process in powders. This work investigates the evolution of the Fe-containing precipitates in gas-atomized Al 6061 powder through the use of scanning and transmission electron microscopy (SEM and TEM) and energy dispersive X-ray spectroscopy (EDS). The use of coupled EDS and thermodynamic modeling suggests that the as-atomized powders contain Al13Fe4 at the microstructure boundaries in addition to Mg2Si. After one hour of thermal treatment at 530 °C, it appears that the dissolution of Mg2Si and Al13Fe4 occurs concurrently with the formation of Al15Si2M4, as suggested by thermodynamic models.
High-κ van der Waals Oxide MoO3 as Efficient Gate Dielectric for MoS2 Field-Effect Transistors
Authors: Wang Junfan , Lai Haojie , Huang Xiaoli , Liu Junjie , Lu Yueheng , Liu Pengyi , Xie Weiguang
Published: August 2022

Two-dimensional van der Waals crystals (2D vdW) are recognized as one of the potential materials to solve the physical limits caused by size scaling. Here, vdW metal oxide MoO3 is applied with the gate dielectric in a 2D field-effect transistor (FET). Due to its high dielectric constant and the good response of MoS2 to visible light, we obtained a field effect transistor for photodetection. In general, the device exhibits a threshold voltage near 0 V, Ion/Ioff ratio of 105, electron mobility about 85 cm2 V−1 s−1 and a good response to visible light, the responsivity is near 5 A/W at low laser power, which shows that MoO3 is a potential material as gate dielectric.
Research on Soft Rock Damage Softening Model and Roadway Deformation and Failure Characteristics
Authors: Zeng Chunlin , Zhou Yuejin , Xiao Yuhang , Zhou Xin , Zhu Chaobin , Xu Yunong
Published: August 2022

To determine a reasonable control strategy for deep buried soft rock roadways, a study on deformation and failure characteristics was carried out. The Weibull distribution damage variable was introduced to construct a damage-softening model considering the lateral deformation of the rock mass, and the functional relationship between the model parameters F0 and m and the confining pressure were discussed. The nonlinear fitting method was used to correct the model parameters. Using the model, the failure characteristics of deep buried soft rock roadways were analyzed. A comprehensive and step-by-step joint support control strategy was proposed based on the numerical simulation results. The research results showed that the damage-softening model curve established could genuinely reflect the whole process of mudstone failure. The apparent stress concentration phenomenon occurred in the surrounding rock. The surrounding rock deformation showed that roadway floors had larger plastic failure areas than sides and vaults. The plastic failure depth could reach 2.45 m. After a comprehensive and step-by-step joint support control strategy was adopted, the deformation rate of the roadway at the section was less than 0.1 mm/d. The optimized support scheme can effectively improve the stability of the roadway.
Zirconium and Yttrium Co-Doped BaCo0.8Zr0.1Y0.1O3-δ: A New Mixed-Conducting Perovskite Oxide-Based Membrane for Efficient and Stable Oxygen Permeation
Authors: Xu Zixiang , Yu Jian , Wang Wei
Published: August 2022

Oxygen permeation membranes (OPMs) are regarded as promising technology for pure oxygen production. Among various materials for OPMs, perovskite oxides with mixed electron and oxygen-ion (e−/O2−) conducting capability have attracted particular interest because of the high O2− conductivity and structural/compositional flexibility. However, BaCoO3−δ-based perovskites as one of the most investigated OPMs suffer from low oxygen permeation rate and inferior structural stability in CO2-containing atmospheres. Herein, zirconium and yttrium co-doped BaCoO3−δ (BaCo1−2xZrxYxO3−δ, x = 0, 0.05, 0.1 and 0.15) are designed and developed for efficient and stable OPMs by stabilizing the crystal structure of BaCoO3−δ. With the increased Zr/Y co-doping content, the crystal structural stability of doped BaCoO3−δ is much improved although the oxygen permeation flux is slightly reduced. After optimizing the co-doping amount, BaCo0.8Zr0.1Y0.1O3−δ displays both a high rate and superior durability for oxygen permeation due to the well-balanced grain size, oxygen-ion mobility, crystal structural stability, oxygen vacancy concentration and surface exchange/bulk diffusion capability. Consequently, the BaCo0.8Zr0.1Y0.1O3−δ membrane delivers a high oxygen permeation rate of 1.3 mL min−1 cm−2 and relatively stable operation at 800 ∘C for 100 h. This work presents a promising co-doping strategy to boost the performance of perovskite-based OPMs, which can promote the industrial application of OPM technology.
Novel PDMS-b-PPO Membranes Modified with Graphene Oxide for Efficient Pervaporation Ethanol Dehydration
Authors: Dmitrenko Mariia , Chepeleva Anastasia , Liamin Vladislav , Kuzminova Anna , Mazur Anton , Semenov Konstantin , Penkova Anastasia
Published: August 2022

Purification and concentration of bioalcohols is gaining new status due to their use as a promising alternative liquid biofuel. In this work, novel high-performance asymmetric membranes based on a block copolymer (BCP) synthesized from polydimethylsiloxane (PDMS) and poly(2,6-dimethyl-1,4-phenylene oxide) (PPO) were developed for enhanced pervaporation dehydration of ethanol. Improvement in dehydration performance was achieved by obtaining BCP membranes with a “non-perforated” porous structure and through surface and bulk modifications with graphene oxide (GO). Formation of the BCP was confirmed by Fourier-transform infrared (FTIR) and nuclear magnetic resonance (NMR) spectroscopies. The changes to morphology and physicochemical properties of the developed BCP and BCP/GO membranes were studied by scanning electron (SEM) and atomic force (AFM) microscopies, thermogravimetric analysis (TGA) and contact angle measurements. Transport properties of the developed membranes were evaluated by the pervaporation dehydration of ethanol over a wide concentration range (4.4–70 wt.% water) at 22 °C. The BCP (PDMS:PPO:2,4-diisocyanatotoluene = 41:58:1 wt.% composition) membrane modified with 0.7 wt.% GO demonstrated optimal transport characteristics: 80–90 g/(m2h) permeation flux with high selectivity (76.8–98.8 wt.% water in the permeate, separation factor of 72–34) and pervaporation separation index (PSI) of 5.5–2.9.
Design of Cu–Cr Alloys with High Strength and High Ductility Based on First-Principles Calculations
Authors: Xiong Huihui , Ma Yingying , Zhang Haihui , Chen Liyong
Published: August 2022

Designing a material to realize the simultaneous improvement in strength and ductility is very meaningful to its industrial application. Here, the first-principles calculations based on density functional theory (DFT) were adopted to investigate the stability, elastic properties and Debye temperature of binary Cu–Cr alloys; and the effect of micro-alloying elements on their mechanical properties, including the bulk modulus B, shear modulus G, Yong’s modulus E and Poisson’s ratio σ, was discussed. The elastic constants show that all the studied binary Cu–Cr alloys are mechanically stable, and the Cu–0.7Cr alloy has a combination of good strength and ductility. Moreover, the addition of Ag, Sn, Nb, Ti and Zr can improve the basic properties of Cu–0.7Cr alloy, and the Cu–0.7Cr–1.1Sn possess a large strength combined with improved ductility and strong covalent bonds due to the large Debye temperature. Additionally, the introduction of Y and In further improves the mechanical properties (strength and ductility) of the excellent Cu–0.7Cr–1.1Sn alloy. Our studied results can provide guidance for the theoretical design and experimental improvement of Cu-based alloys.
Identification of Medicinal Compounds of Fagopyri Dibotryis Rhizome from Different Origins and Its Varieties Using UPLC-MS/MS-Based Metabolomics
Authors: Zhang Chengcai , Jiang Yang , Liu Changzheng , Shi Linyuan , Li Jintong , Zeng Yan , Guo Lanping , Wang Sheng
Published: August 2022

Fagopyrum dibotrys, being native to southwest China, is widely distributed in Yunnan, Guizhou Provinces and Chongqing City. However, the quality of medicinal materials growing in different origins varies greatly, and cannot meet the market demand for high-quality F. dibotrys. In this study, 648 metabolites were identified, and phenolic compounds of F. dibotrys from different origins were clearly separated by principal component analysis (PCA). Our results suggested that the medicinal differences of F. dibotrys from different origins can be elucidated via the variations in the abundance of the phenolic and flavonoid compounds. We found that the epicatechin, total flavonoids and total tannin content in Yunnan Qujing (YQ) and Yunnan Kunming (YK) were higher than those in Chongqing Shizhu (CS), Chongqing Fuling (CF) and Guizhou Bijie (GB), suggesting that Yunnan Province can be considered as one of the areas that produce high-quality medicinal materials. Additionally, 1,6-di-O-galloyl-β-D-glucose, 2,3-di-O-galloyl-D-glucose and gallic acid could be used as ideal marker compounds for the quality control of F. dibotrys from different origins caused by metabolites, and the F. dibotrys planted in Yunnan Province is well worth exploiting.
Editorial for Special Issue on “Regulation and Effect of Taurine on Metabolism”
Authors: Miyazaki Teruo , Ito Takashi , Baseggio Conrado Alessia , Murakami Shigeru
Published: August 2022

Taurine (2-aminoethanesulfonic acid) is well known to be abundantly contained in almost all the tissues and cells of various mammals, fish, and shellfish [...]
MXene-Chitosan Composites and Their Biomedical Potentials
Authors: Iravani Parisa , Iravani Siavash , Varma Rajender S.
Published: August 2022

Today, MXenes with fascinating electronic, thermal, optical, and mechanical features have been broadly studied for biomedical applications, such as drug/gene delivery, photothermal/photodynamic therapy, antimicrobials/antivirals, sensing, tissue engineering, and regenerative medicine. In this context, various MXene-polymer composites have been designed to improve the characteristics such as physiological stability, sustained/controlled release behaviors, biodegradability, biocompatibility, selectivity/sensitivity, and functionality. Chitosan with advantages of ease of modification, biodegradability, antibacterial activities, non-toxicity, and biocompatibility can be considered as attractive materials for designing hybridized composites together with MXenes. These hybrid composites ought to be further explored for biomedical applications because of their unique properties such as high photothermal conversion efficiency, improved stability, selectivity/sensitivity, stimuli-responsiveness behaviors, and superior antibacterial features. These unique structural, functional, and biological attributes indicate that MXene-chitosan composites are attractive alternatives in biomedical engineering. However, several crucial aspects regarding the surface functionalization/modification, hybridization, nanotoxicological analyses, long-term biosafety assessments, biocompatibility, in vitro/in vivo evaluations, identification of optimization conditions, implementation of environmentally-benign synthesis techniques, and clinical translation studies are still need to be examined by researchers. Although very limited studies have revealed the great potentials of MXene-chitosan hybrids in biomedicine, the next steps should be toward the extensive research and detailed analyses in optimizing their properties and improving their functionality with a clinical and industrial outlook. Herein, recent developments in the use of MXene-chitosan composites with biomedical potentials are deliberated, with a focus on important challenges and future perspectives. In view of the fascinating properties and multifunctionality of MXene-chitosan composites, these hybrid materials can open significant new opportunities in the future for bio- and nano-medicine arena.
Ultra-Sensitive Impedimetric Immunosensor Using Copper Oxide Quantum Dots Grafted on the Gold Microelectrode for the Detection of Parathion
Authors: Nagabooshanam Shalini , Talluri Bhusankar , Thomas Tiju , Krishnamurthy Satheesh , Mathur Ashish
Published: August 2022

The extensive use of organophosphates (OPs) pollutes the environment, leading to serious health hazards for human beings. The current need is to fabricate a sensing platform that will be sensitive and selective towards the detection of OPs at trace levels in the nM to fM range. With this discussed in the present report, an ultra-sensitive immunosensing platform is developed using digestive-ripened copper oxide quantum dots grafted on a gold microelectrode (Au-µE) for the impedimetric detection of parathion (PT). The copper oxide quantum dots utilized in this study were of ultra-small size with a radius of approximately 2 to 3 nm and were monodispersed with readily available functional groups for the potential immobilization of antibody parathion (Anti-PT). The miniaturization is achieved by the utilization of Au-µE and the microfluidic platform utilized has the sample holding capacity of about 2 to 10 µL. The developed immunosensor provided a wide linear range of detection from 1 µM to 1 fM. The lower Limit of Detection (LoD) for the developed sensing platform was calculated to be 0.69 fM, with the sensitivity calculated to be 0.14 kΩ/nM/mm2. The stability of the sensor was found to be ~40 days with good selectivity. The developed sensor has the potential to integrate with a portable device for field applications.
Statistical Classification for Raman Spectra of Tumoral Genomic DNA
Authors: Durastanti Claudio , Cirillo Emilio N. M. , De Benedictis Ilaria , Ledda Mario , Sciortino Antonio , Lisi Antonella , Convertino Annalisa , Mussi Valentina
Published: August 2022

We exploit Surface-Enhanced Raman Scattering (SERS) to investigate aqueous droplets of genomic DNA deposited onto silver-coated silicon nanowires, and we show that it is possible to efficiently discriminate between spectra of tumoral and healthy cells. To assess the robustness of the proposed technique, we develop two different statistical approaches, one based on the Principal Components Analysis of spectral data and one based on the computation of the ℓ2 distance between spectra. Both methods prove to be highly efficient, and we test their accuracy via the Cohen’s κ statistics. We show that the synergistic combination of the SERS spectroscopy and the statistical analysis methods leads to efficient and fast cancer diagnostic applications allowing rapid and unexpansive discrimination between healthy and tumoral genomic DNA alternative to the more complex and expensive DNA sequencing.
On-Skin Flexible Pressure Sensor with High Sensitivity for Portable Pulse Monitoring
Authors: Zheng Weihao , Xu Hongcheng , Wang Meng , Duan Qikai , Yuan Yangbo , Wang Weidong , Gao Libo
Published: August 2022

Radial artery pulse pressure contains abundant cardiovascular physiological and pathological information, which plays an important role in clinical diagnosis of traditional Chinese medical science. However, many photoelectric sensors and pressure sensors will lose a large number of waveform features in monitoring pulse, which will make it difficult for doctors to precisely evaluate the patients’ health. In this letter, we proposed an on-skin flexible pressure sensor for monitoring radial artery pulse. The sensor consists of the MXene (Ti3C2Tx)-coated nonwoven fabrics (n-WFs) sensitive layer and laser-engraved interdigital copper electrodes. Benefiting from substantially increased conductive paths between fibers and electrodes during normal compression, the sensor obtains high sensitivity (3.187 kPa−1), fast response time (15 ms), low detection limit (11.1 Pa), and long-term durability (20,000 cycles). Furthermore, a flexible processing circuit was connected with the sensor mounted on wrist radial artery, achieving wirelessly precise monitoring of the pulse on smart phones in real time. Compared with the commercial flexible pressure sensor, our sensor successfully captures weak systolic peak precisely, showing its great clinical potential and commercial value.
Fluid Inclusions and C–H–O–S–Pb Isotopes of the Huoluotai Porphyry Cu (Mo) Deposit in the Northern Great Xing’an Range, NE China: Implications for Ore Genesis
Authors: Sun Yonggang , Li Bile , Chen Xusheng , Meng Fanbo , Ding Qingfeng , Qian Ye , Wang Linlin
Published: August 2022

The Huoluotai Cu (Mo) deposit is a recently discovered porphyry Cu deposit in the northern Great Xing’an Range, NE China. Fluid inclusion (FI) micro-thermometry results and the C–H–O–S–Pb isotope compositions of the Huoluotai Cu (Mo) deposit are presented in this study. The ore-forming process consists of the sulfide-barren quartz stage (I), the quartz + chalcopyrite ± pyrite ± molybdenite stage (II), the quartz + polymetallic sulfide stage (III), and the quartz + calcite ± pyrite ± fluorite stage (IV). Cu mineralization occurred mainly in stage II. Four types of FIs were recognized: liquid-rich two-phase FIs (L-type), vapor-rich two-phase FIs (V-type), daughter-mineral-bearing three-phase FIs (S-type), and CO2-bearing FIs (C-type). In stage I, the ore-forming fluids belong to an H2O−NaCl−CO2 system. In stages II, III, and IV, the ore-forming fluids belong to an H2O−NaCl system. The results of the FI micro-thermometry and H–O isotope analysis show that the ore-forming fluids originated from a magmatic origin in stage I and mixed with meteoric water from stages II to IV. The S–Pb isotope results suggest that the source of the ore-forming materials has the characteristics of a crust–mantle-mixing origin. Fluid boiling occurred in stages I and II. The FI micro-thermometric data further show that Cu was mainly deposited below 400 °C in stage II, suggesting that fluid boiling occurring below 400 °C may be the primary factor for Cu precipitation in the Huoluotai Cu (Mo) deposit.
Fluorine Controls Mineral Assemblages of Alkaline Metasomatites
Authors: Mikhailova Julia A. , Pakhomovsky Yakov A. , Konopleva Natalia G. , Kalashnikov Andrey O. , Yakovenchuk Victor N.
Published: August 2022

In the Khibiny and Lovozero alkaline massifs, there are numerous xenoliths of the so-called ‘aluminous hornfelses’ composed of uncommon mineral associations, which, firstly, are ultra-aluminous, and secondly, are highly reduced. (K,Na)-feldspar, albite, hercynite, fayalite, minerals of the phlogopite-annite and cordierite-sekaninaite series, corundum, quartz, muscovite, sillimanite, and andalusite are rock-forming minerals. Fluorite, fluorapatite, ilmenite, pyrrhotite, ulvöspinel, troilite, and native iron are characteristic accessory minerals. The protolith of these rocks is unknown. We studied in detail the petrography, mineralogy, and chemical composition of these rocks and believe that hornfelses were formed as a result of the metasomatic influence of foidolites. The main reason for the formation of an unusual aluminous association is the high mobility of aluminum promoted by the formation of fluid expelled from foidolites of the Na-Al-OH-F complexes. Thus, it is fluorine that controls the mobility of aluminum in the fluid and, consequently, the mineral associations of alkaline metasomatites. The gain of alkalis and aluminum to rocks of protolith was the reason for the intense crystallization of (K,Na)-feldspar. As a result, a SiO2 deficiency was formed, and Si-poor, Al-rich silicates and/or oxides crystallized.
Quench Products of K-Ca-Mg Carbonate Melt at 3 and 6 GPa: Implications for Carbonatite Inclusions in Mantle Minerals
Authors: Arefiev Anton V. , Shatskiy Anton , Bekhtenova Altyna , Litasov Konstantin D.
Published: August 2022

Alkali-rich carbonate melts are found as inclusions in magmatic minerals, mantle xenoliths, and diamonds from kimberlites and lamproites worldwide. However, the depth of their origin and bulk melt composition remains unclear. Here, we studied quench products of K-Ca-Mg carbonate melt at 3 and 6 GPa. The following carbonates were detected at 3 GPa: K2CO3, K2Ca(CO3)2 bütschliite (R3¯2/m), o-K2Ca3(CO3)4 (P212121), K2Ca2(CO3)3 (R3), K2Mg(CO3)2 (R3¯m), Mg-bearing calcite, dolomite, and magnesite. At 6 GPa, the variety of quench carbonate phases includes K2CO3, K2Ca(CO3)2 bütschliite (R3¯2/m), d-K2Ca3(CO3)4 (Pnam), K2Mg(CO3)2 (R3¯m), aragonite, Mg-bearing calcite, dolomite, and magnesite. The data obtained indicate that alkali-bearing carbonate melts quench to the alkaline earth and double carbonates that are thermodynamically stable at quenching pressure and can be used as markers reflecting the pressure of their entrapment. Further, in this study, we established the fields of melt compositions corresponding to the distinct quench assemblages of carbonate minerals, which can be used for the reconstruction of the composition of carbonatitic melts entrapped by mantle minerals.
Single-Atom Nanozymes: Fabrication, Characterization, Surface Modification and Applications of ROS Scavenging and Antibacterial
Authors: Song Haihan , Zhang Mengli , Tong Weijun
Published: August 2022

Nanozymes are nanomaterials with intrinsic natural enzyme-like catalytic properties. They have received extensive attention and have the potential to be an alternative to natural enzymes. Increasing the atom utilization rate of active centers in nanozymes has gradually become a concern of scientists. As the limit of designing nanozymes at the atomic level, single-atom nanozymes (SAzymes) have become the research frontier of the biomedical field recently because of their high atom utilization, well-defined active centers, and good natural enzyme mimicry. In this review, we first introduce the preparation of SAzymes through pyrolysis and defect engineering with regulated activity, then the characterization and surface modification methods of SAzymes are introduced. The possible influences of surface modification on the activity of SAzymes are discussed. Furthermore, we summarize the applications of SAzymes in the biomedical fields, especially in those of reactive oxygen species (ROS) scavenging and antibacterial. Finally, the challenges and opportunities of SAzymes are summarized and prospected.
Efficacy of 2-Hydroxyflavanone in Rodent Models of Pain and Inflammation: Involvement of Opioidergic and GABAergic Anti-Nociceptive Mechanisms
Authors: Khan Faiz Ali , Ali Gowhar , Rahman Khista , Khan Yahya , Ayaz Muhammad , Mosa Osama F. , Nawaz Asif , Hassan Syed Shams ul , Bungau Simona
Published: August 2022

The current work examined the pharmacological potential of a selected flavanone derivative 2-hydroxyflavanone as a promising remedy for the treatment and management of pain. The selected flavanone derivative (2-HF) was evaluated for its analgesic and anti-inflammatory potentials following standard pharmacological protocols including hot plate, acetic acid-induced writhing and tail immersion tests. Naloxone and pentylenetetrazol were used to evaluate the potential implication of GABAergic and opioidergic mechanisms. The anti-inflammatory potential of 2-HF was confirmed using carrageenan-, serotonin- and histamine-induced paw edema models as well as a xylene-induced ear edema model. Furthermore, the anti-neuropathic potential of 2-HF was tested using a cisplatin-induced neuropathic pain model. Our sample, at the tested concentrations of 15, 30 and 45 mg kg−1, showed considerable analgesic, anti-inflammatory effects, as well as efficacy against neuropathic pain. Naloxone and pentylenetetrazol at 1 and 15 mg kg−1 antagonized the anti-nociceptive activities of 2-hydroxyflavanone indicating the involvement of opioidergic and GABAergic mechanisms. In the static allodynia model, combination of gabapentin 75 mg kg−1 with 2-HF at 15, 30, 45 mg kg−1 doses exhibited considerable efficacy. In cold allodynia, 2-hydroxyflavanone, at doses of 15, 30 and 45 mg kg−1 and in combination with gabapentin (75 mg kg−1), demonstrated prominent anti-allodynic effects. The paw withdrawal latency was considerably increased in gabapentin + cisplatin treated groups. Moreover, cisplatin + 2-hydroxyflavanone 15, 30, 45 mg kg−1 showed increases in paw withdrawal latency. Likewise, considerable efficacy was observed for 2-hydroxyflavanone in thermal hyperalgesia and dynamic allodynia models. Our findings suggest that 2-hydroxyflavanone is a potential remedy for pain syndrome, possibly mediated through opioidergic and GABAergic mechanisms.
Anticancer Drugs: Recent Strategies to Improve Stability Profile, Pharmacokinetic and Pharmacodynamic Properties
Authors: Ioele Giuseppina , Chieffallo Martina , Occhiuzzi Maria Antonietta , De Luca Michele , Garofalo Antonio , Ragno Gaetano , Grande Fedora
Published: August 2022

In past decades, anticancer research has led to remarkable results despite many of the approved drugs still being characterized by high systemic toxicity mainly due to the lack of tumor selectivity and present pharmacokinetic drawbacks, including low water solubility, that negatively affect the drug circulation time and bioavailability. The stability studies, performed in mild conditions during their development or under stressing exposure to high temperature, hydrolytic medium or light source, have demonstrated the sensitivity of anticancer drugs to many parameters. For this reason, the formation of degradation products is assessed both in pharmaceutical formulations and in the environment as hospital waste. To date, numerous formulations have been developed for achieving tissue-specific drug targeting and reducing toxic side effects, as well as for improving drug stability. The development of prodrugs represents a promising strategy in targeted cancer therapy for improving the selectivity, efficacy and stability of active compounds. Recent studies show that the incorporation of anticancer drugs into vesicular systems, such as polymeric micelles or cyclodextrins, or the use of nanocarriers containing chemotherapeutics that conjugate to monoclonal antibodies can improve solubility, pharmacokinetics, cellular absorption and stability. In this study, we summarize the latest advances in knowledge regarding the development of effective highly stable anticancer drugs formulated as stable prodrugs or entrapped in nanosystems.
Density Functional Theory Study on NiNx (x = 1, 2, 3, 4) Catalytic Hydrogenation of Acetylene
Authors: Hou Cuili , Kang Lihua , Zhu Mingyuan
Published: August 2022

In this study, using the application of density functional theory, the mechanism of graphene-NiNx (x = 1, 2, 3, 4) series non-noble metal catalysts in acetylene hydrogenation was examined under the B3LYP/6-31G** approach. With the DFT-D3 density functional dispersion correction, the effective core pseudopotential basis set of LANL2DZ was applied to metallic Ni atoms. The reaction energy barriers of NiNx catalysts are different from the co-adsorption structure during the catalytic hydrogenation of graphene-NiNx (x = 1, 2, 3, 4). The calculated results showed that the energy barrier and selectivity of graphene-NiN4 for ethylene production were 25.24 kcal/mol and 26.35 kcal/mol, respectively. The low energy barrier and high activity characteristics showed excellent catalytic performance of the catalyst. Therefore, graphene-NiN4 provides an idea for the direction of catalytic hydrogenation.
Development and Validation of a Sensitive and Specific LC-MS/MS Method for IWR-1-Endo, a Wnt Signaling Inhibitor: Application to a Cerebral Microdialysis Study
Authors: Nair Sreenath , Davis Abigail , Campagne Olivia , Schuetz John D. , Stewart Clinton F.
Published: August 2022

IWR-1-endo, a small molecule that potently inhibits the Wnt/β-catenin signaling pathway by stabilizing the AXIN2 destruction complex, can inhibit drug efflux at the blood–brain barrier. To conduct murine cerebral microdialysis research, validated, sensitive, and reliable liquid chromatography–tandem mass spectrometry (LC-MS/MS) methods were used to determine IWR-1-endo concentration in the murine plasma and brain microdialysate. IWR-1-endo and the internal standard (ISTD) dabrafenib were extracted from murine plasma and microdialysate samples by a simple solid-phase extraction protocol performed on an Oasis HLB µElution plate. Chromatographic separation was executed on a Kinetex C18 (100A, 50 × 2.1 mm, 4 µm particle size) column with a binary gradient of water and acetonitrile, each having 0.1% formic acid, pumped at a flow rate of 0.6 mL/min. Detection by mass spectrometry was conducted in the positive selected reaction monitoring ion mode by monitoring mass transitions 410.40 > 344.10 (IWR-1-endo) and 520.40 > 307.20 (ISTD). The validated curve range of IWR-1-endo was 5–1000 ng/mL for the murine plasma method (r2 ≥ 0.99) and 0.5–500 ng/mL for the microdialysate method (r2 ≥ 0.99). The lower limit of quantification (LLOQ) was 5 ng/mL and 0.5 ng/mL for the murine plasma and microdialysate sample analysis method, respectively. Negligible matrix effects were observed in murine plasma and microdialysate samples. IWR-1-endo was extremely unstable in murine plasma. To improve the stability of IWR-1-endo, pH adjustments of 1.5 were introduced to murine plasma and microdialysate samples before sample storage and processing. With pH adjustment of 1.5 to the murine plasma and microdialysate samples, IWR-1-endo was stable across several tested conditions such as benchtop, autosampler, freeze–thaw, and long term at −80 °C. The LC-MS/MS methods were successfully applied to a murine pharmacokinetic and cerebral microdialysis study to characterize the unbound IWR-1-endo exposure in brain extracellular fluid and plasma.
N-Formylsaccharin: A Sweet(able) Formylating Agent in Mechanochemistry
Authors: Cuccu Federico , Basoccu Francesco , Fattuoni Claudia , Porcheddu Andrea
Published: August 2022

The acylation of amines has always attracted a deep interest as a synthetic route due to its high versatility in organic chemistry and biochemical processes. The purpose of this article is to present a mechanochemical acylation procedure based on the use of acyl-saccharin derivatives, namely N-formylsaccharin, N-acetylsaccharin, and N-propionylsaccharin. This protocol furnishes a valuable solvent-free alternative to the existing processes and aims to be highly beneficial in multi-step procedures due to its rapid and user-friendly workup.
Chemical Composition and Antioxidant, Antiviral, Antifungal, Antibacterial and Anticancer Potentials of Opuntia ficus-indica Seed Oil
Authors: Alqurashi Abeer S. , Al Masoudi Luluah M. , Hamdi Hamida , Abu Zaid Abeer
Published: August 2022

Opuntia ficus-indica (OFI) is a cactus that is widely cultivated in the Kingdom of Saudi Arabia especially in the Taif region due to its favorable weather for growing, and it has benefits as a food and traditional medicine. The aim of the current study was to chemically characterize Opuntia ficus-indica seed oil from Taif, Kingdom of Saudi Arabia, using GC-MS and HPLC analysis and evaluate its antioxidant, antiviral, antifungal, antibacterial and anticancer activities. Linolenic acid was the dominating fatty acid in OFI oil, followed by oleic acid, linoleic acid, palmitic acid and stearic acid. Total tocopherol (α-, β-, Ɣ-tocopherol) was found to be 24.02 μg/mL. Campesterol was the main phytosterol, followed by γ- & β -sitosterol, and Stigmasterol. The phenolic components scored 30.5 mg gallic acid equivalent per ml of oil with 89.2% antioxidant activity (% DPPH radical inhibition) at 200 µL/mL of OFI oil. OFI oil showed an inhibition efficacy against microbial strains especially Saccharomyces cervisiae with a diameter (28.3 ± 0.4), MBC (15 µg/mL) and MIC bacteriostatic (10 µg/mL). While OFI oil had no effect against Aspergillus niger, OFI oil showed weak inhibitory activity against A-2780 (Ovarian carcinoma) cell line, although it showed significant inhibitory activity against PC-3 (Prostate carcinoma) cell line. OFI oil exhibited an antiviral effect (22.67 ± 2.79%) at 300 µg/mL of Oil against herpes simplex type 2 (HSV-2) virus. The bioactive compounds of OFI oil, as well as its main biological activities, make it a promising candidate for the non-communicable disease management.
New Myrtenal–Adamantane Conjugates Alleviate Alzheimer’s-Type Dementia in Rat Model
Authors: Dragomanova Stela , Lazarova Maria , Munkuev Aldar , Suslov Evgeniy , Volcho Konstantin , Salakhutdinov Nariman , Bibi Amina , Reynisson Jóhannes , Tzvetanova Elina , Alexandrova Albena , Georgieva Almira , Uzunova Diamara , Stefanova Miroslava , Kalfin Reni , Tancheva Lyubka
Published: August 2022

Alzheimer’s disease (AD) is a neurodegenerative disease associated with memory impairment and other central nervous system (CNS) symptoms. Two myrtenal–adamantane conjugates (MACs) showed excellent CNS potential against Alzheimer’s models. Adamantane is a common pharmacophore for drug design, and myrtenal (M) demonstrated neuroprotective effects in our previous studies. The aim of this study is to evaluate the MACs’ neuroprotective properties in dementia. Methods: Scopolamine (Scop) was applied intraperitoneally in Wistar rats for 11 days, simultaneously with MACs or M as a referent, respectively. Brain acetylcholine esterase (AChE) activity, noradrenaline and serotonin levels, and oxidative brain status determination followed behavioral tests on memory abilities. Molecular descriptors and docking analyses for AChE activity center affinity were performed. Results: M derivatives have favorable physicochemical parameters to enter the CNS. Both MACs restored memory damaged by Scop, showing significant AChE-inhibitory activity in the cortex, in contrast to M, supported by the modeling analysis. Moderate antioxidant properties were manifested by glutathione elevation and catalase activity modulation. MACs also altered noradrenaline and serotonin content in the hippocampus. Conclusion: For the first time, neuroprotective properties of two MACs in a rat dementia model were observed. They were stronger than the natural M effects, which makes the substances promising candidates for AD treatment.
Recent Advances in the Heterogeneous Photocatalytic Hydroxylation of Benzene to Phenol
Authors: Han Weiwei , Xiang Wei , Shi Jun , Ji Yue
Published: August 2022

Phenol is an important chemical material that is widely used in industry. Currently, phenol is dominantly produced by the well-known three-step cumene process, which suffers from severe drawbacks. Therefore, developing a green, sustainable, and economical strategy for the production of phenol directly from benzene is urgently needed. In recent years, the photocatalytic hydroxylation of benzene to phenol, which is economically feasible and could be performed under mild conditions, has attracted more attention, and development of highly efficient photocatalyst would be a key issue in this field. In this review, we systematically introduce the recent achievements of photocatalytic hydroxylation of benzene to phenol from 2015 to mid-2022, and various heterogeneous photocatalysts are comprehensively reviewed, including semiconductors, polyoxometalates (POMs), graphitic carbon nitride (g-C3N4), metal–organic frameworks (MOFs), carbon materials, and some other types of photocatalysts. Much effort is focused on the physical and chemical approaches for modification of these photocatalysts. The challenges and future promising directions for further enhancing the catalytic performances in photocatalytic hydroxylation of benzene are discussed in the end.
Myrcia paivae O.Berg (Myrtaceae) Essential Oil, First Study of the Chemical Composition and Antioxidant Potential
Authors: de Moraes Ângelo Antônio Barbosa , de Jesus Pereira Franco Celeste , Ferreira Oberdan Oliveira , Varela Everton Luiz Pompeu , do Nascimento Lidiane Diniz , Cascaes Márcia Moraes , da Silva Dehon Ricardo Pereira , Percário Sandro , de Oliveira Mozaniel Santana , de Aguiar Andrade Eloisa Helena
Published: August 2022

The Myrtaceae family is one of the most representative in the Amazon. Several species have high added-value pharmacological potential. In order to contribute to the knowledge of the aromatic profile of Myrtaceae species from the Amazon, the present study presents the first report on the productivity, chemical composition, and antioxidant profile of the essential oil (EO) of Myrcia paivae. Dry leaves of the species were submitted to hydrodistillation to obtain their EO. The EO performance was calculated on a moisture-free basis and the analysis of the chemical profile was carried out by GC/MS. The determination of the antioxidant capacity was assessed by means of the antioxidant capacity equivalent to the inhibition Trolox of the ABTS•+ and DPPH• radicals. The results indicate that EO performance was equivalent to 1.69%. As for the chemical composition, hydrocarbon monoterpenes were predominant in the sample (>77%); terpinolene (14.70%), α-phellandrene (14.69%), γ-terpinene (9.64%), sylvestrene (7.62%), α-thujene (6.46%), and α-pinene (6.39%) were the constituents with higher content. Regarding the antioxidant capacity, the results show that the EO presented good results in the inhibition of ABTS•+ (0.886 ± 0.226 mM L−1) and DPPH• (2.90 ± 0.083 mM L−1), which can be attributed to the high monoterpene content in the sample.
Direct Identification of Urinary Tract Pathogens by MALDI-TOF/TOF Analysis and De Novo Peptide Sequencing
Authors: Svetličić Ema , Dončević Lucija , Ozdanovac Luka , Janeš Andrea , Tustonić Tomislav , Štajduhar Andrija , Brkić Antun Lovro , Čeprnja Marina , Cindrić Mario
Published: August 2022

For mass spectrometry-based diagnostics of microorganisms, matrix-assisted laser desorption ionization time-of-flight mass spectrometry (MALDI-TOF MS) is currently routinely used to identify urinary tract pathogens. However, it requires a lengthy culture step for accurate pathogen identification, and is limited by a relatively small number of available species in peptide spectral libraries (≤3329). Here, we propose a method for pathogen identification that overcomes the above limitations, and utilizes the MALDI-TOF/TOF MS instrument. Tandem mass spectra of the analyzed peptides were obtained by chemically activated fragmentation, which allowed mass spectrometry analysis in negative and positive ion modes. Peptide sequences were elucidated de novo, and aligned with the non-redundant National Center for Biotechnology Information Reference Sequence Database (NCBInr). For data analysis, we developed a custom program package that predicted peptide sequences from the negative and positive MS/MS spectra. The main advantage of this method over a conventional MALDI-TOF MS peptide analysis is identification in less than 24 h without a cultivation step. Compared to the limited identification with peptide spectra libraries, the NCBI database derived from genome sequencing currently contains 20,917 bacterial species, and is constantly expanding. This paper presents an accurate method that is used to identify pathogens grown on agar plates, and those isolated directly from urine samples, with high accuracy.