bluuebunny/crossref_metadata_2025 huggingface dataset:
The evolution of tribological properties of graphite and glass fiber reinforced novolac matrix hybrid composites
Authors: Kocaman Mücahit , Çuvalcı Hamdullah
Published: October 2022

Reinforcing the novolac matrix with glass fiber (GF) and graphite (Gr) was a promising method for producing high‐performance friction composites. In this context, the morphology of the matrix and additive particles used in the production of friction composites, microstructures, wear surfaces, and wear debris of friction composites were examined by scanning electron microscopy‐energy dispersive spectroscopy, while the crystal phases of the materials were scanned by X‐ray diffraction. Density measurements (Archimed's method), hardness, tensile behaviors, and thermal analyses (thermogravimetric analysis and differential scanning calorimetry) of friction composites were performed. The variations in coefficient of friction (COF) and temperature with the change in sliding time were observed in detail at different additive ratios. The tribological behaviors of these composites were tested using a computer supported block‐on ring machine at sliding speeds of 200, 250, 300, and 350 rpm, applied loads of 50, 100, 150, and 200 N and constant time of 1800 s under dry conditions. Results indicated that with increase in the GF and Gr content, the stability of the (COF) became more stable and effectively reduced the specific wear rate. In addition, the wear resistance increased in parallel with the increase in normal loads and sliding speeds for all conditions.
Correlation of chemical profiles obtained from 1H‐NMR and LC–MS metabolomics with α‐glucosidase inhibition activity for varietal selections of Ficus deltoidea
Authors: Kasim Noraini , Afzan Adlin , Mediani Ahmed , Low Kah Hin , Ali Abdul Manaf , Mat Nashriyah , Wolfender Jean‐Luc , Ismail Nor Hadiani
Published: October 2022

Introduction

Ficus deltoidea Jack (Moraceae) is a plant used in Malaysia to treat various ailments, including diabetes. The presence of several varieties raises essential questions regarding which is the potential bioactive variety and what are the bioactive metabolites.

Objectives

Here, we explored the phytochemical diversity of the seven varieties from Peninsular Malaysia using Nuclear Magnetic Resonance (NMR) and Liquid Chromatography–Mass Spectrometry (LC–MS) analyses and correlated it with the α‐glucosidase inhibitory activity.

Methodology

The Nuclear Overhauser Effect Spectroscopy (NOESY) One‐Dimensional (1D)‐NMR and LC–MS data were processed, annotated, and correlated with in vitro α‐glucosidase inhibitory using multivariate data analysis.

Results

The α‐glucosidase results demonstrated that different varieties have varying inhibitory effects, with the highest inhibition rate being F. deltoidea var. trengganuensis and var. kunstleri. Furthermore, diverse habitats and plant ages could also influence the inhibitory rate. The heat map from NMR and LC–MS profiles showed unique patterns according to varying levels of α‐glucosidase inhibition rate. The Partial Least Squares (PLS) model constructed from both NMR and LC–MS further confirmed the correlation between the α‐glucosidase inhibition rate of F. deltoidea varieties and its metabolite profiles. The Variable Influence on Projection (VIP) and correlation coefficient (p(corr)) values values were used to determine the highly relevant metabolites for explaining the anticipated inhibitory action.

Conclusion

NMR and LC–MS annotations allow the identification of flavan‐3‐ols and proanthocyanidins as the key bioactive factors. Our current results demonstrated the value of multivariate data analysis to predict the quality of herbal materials from both biological and chemical aspects.
A simple method for extraction of cellulose nanocrystals from green Luffa cylindrica biomaterial and their characteristics
Authors: Jantachum Punyarat , Phinyocheep Pranee
Published: October 2022

The utilization of cellulose nanocrystals (CNCs) extracted from natural fibers is one way to make the most use of renewable resources. Isolation of CNCs normally requires a multi‐step process that includes an alkali treatment, bleaching (using sodium chlorite) and acid hydrolysis (sulfuric or hydrochloric acid). Here, a new approach for extracting CNCs from green Luffa cylindrica biomaterial, one type of natural fiber found in tropical countries, was developed via an alkali treatment and oxidative degradation using sodium hypochlorite, without an acid hydrolysis step. The diameter and length of the obtained CNCs were about 7.5 ± 2.2 nm and 266.9 ± 25.2 nm, respectively, with a considerably higher percentage yield (40%) compared to the traditional hydrolyzed‐cellulose nanocrystals (H‐CNCs) (28%). The zeta potential of CNCs and H‐CNCs in neutral water was −29.2 ± 0.5 mV and −13.1 ± 0.5 mV, respectively. Negative charges on CNC surfaces play an important role in the reduced aggregation of CNC suspensions. The degrees of crystallinity of CNCs (78.5%) and H‐CNCs (79.2%) are comparable. Moreover, the degrees of polymerization of CNCs and H‐CNCs were 297.21 and 226.64, respectively. The method developed is considered an easy operation with low pollution, low‐cost chemicals and a time‐ and energy‐saving process. © 2022 Society of Industrial Chemistry.
Differential histone deacetylase inhibitor‐induced perturbations of the global proteome landscape in the setting of high‐grade serous ovarian cancer
Authors: Duda Jolene M. , Twigg Carly A. I. , Thomas Stefani N.
Published: October 2022

High‐grade serous ovarian cancer (HGSOC) is the most lethal gynecologic malignancy in women. Its low survival rate is attributed to late detection, relapse, and drug resistance. The lack of effective second‐line therapeutics remains a significant challenge. There is an opportunity to incorporate the use of histone deacetylase inhibitors (HDACi) into HGSOC treatment. However, the mechanism and efficacy of HDACi in the context of BRCA‐1/2 mutation status is understudied. Therefore, we set out to elucidate how HDACi perturb the proteomic landscape within HGSOC cells. In this work, we used TMT labeling followed by data‐dependent acquisition LC‐MS/MS to quantitatively determine differences in the global proteomic landscape across HDACi‐treated CAOV3, OVCAR3, and COV318 (BRCA‐1/2 wildtype) HGSOC cells. We identified significant differences in the HDACi‐induced perturbations of global protein regulation across CAOV3, OVCAR3, and COV318 cells. The HDACi Vorinostat and Romidepsin were identified as being the least and most effective in inhibiting HDAC activity across the three cell lines, respectively. Our results provide a justification for the further investigation of the functional mechanisms associated with the differential efficacy of FDA‐approved HDACi within the context of HGSOC. This will enhance the efficacy of targeted HGSOC therapeutic treatment modalities that include HDACi.
Area and borders of Antarctic and permafrost—A review and synthesis
Authors: Dobiński Wojciech , Szafraniec Joanna E. , Szypuła Bartłomiej
Published: October 2022

The Antarctic continent is a crucial area for ultimate determination of permafrost extent on Earth, and its solution depends on the theoretical assumptions adopted. In fact, it ranges from 0.022 × 106 to 14 × 106 km2. This level of inaccuracy is unprecedented in the Earth sciences. The novelty of the present study consists in determining the extent of Antarctic permafrost not based exclusively on empirical studies but on universal criteria resulting from the definition of permafrost as the thermal state of the lithosphere, which was applied for the first time to this continent. The area covered by permafrost in Antarctica is ca. 13.9 million km2, that is its entire surface. This result was also made possible due to the first clear determination of the boundaries and area of the continent. The Antarctic area includes (a) rocky subsurface with (b) continental ice‐sheets and (c) shelf glaciers, which, due to their terrigenous origin and belonging to the lithosphere, belongs to the continent in the same way. Antarctica is covered by continuous permafrost, either in a frozen or in a cryotic state. This also significantly influences delimitation of the global extent of permafrost, which can therefore be defined much more accurately. The proposed ice reclassification and its transfer from the hydrosphere to the lithosphere will allow the uniform treatment of ice in the Earth sciences, both on Earth and on other celestial bodies.
Allicin‐inspired disulfide derivatives containing quinazolin‐4(3H)‐one as a bacteriostat against Xanthomonas oryzae pv. oryzae
Authors: Zhu Mei , Li Yan , Chen Dan‐ping , Li Cheng‐peng , Ouyang Gui‐ping , Wang Zhen‐chao
Published: October 2022

BACKGROUND

Plant bacterial diseases have seriously affected the yield and quality of crops, among which rice bacterial leaf blight (BLB), caused by Xanthomonas oryzae pv. oryzae has seriously affected the yield of rice. As plant‐pathogenic bacteria gradually become resistant to existing bactericides, it is necessary to find effective bactericides with novel structures.

RESULTS

Herein, a series of compounds containing quinazolin‐4(3H)‐one and disulfide moieties were designed and synthesized using a facile synthetic method. The bioassay results revealed that most target compounds possessed noticeable antibacterial activity against Xanthomonas oryzae pv. oryzae. Particularly, compound 2‐(butyldisulfanyl) quinazolin‐4(3H)‐one (1) exhibited remarkable antibacterial activity with the half effective concentration (EC50) of 0.52 μg mL−1. Additionally, compound 1 was confirmed to inhibit the growth of the bacteria, change the bacterial morphology, and increase the level of reactive oxygen species. Proteomics, and RT‐qPCR analysis results indicated that compound 1 could downregulate the expression of Pil‐Chp histidine kinase chpA encoded by the pilL gene, and the potting experiments proved that compound 1 exhibits significant protective activity against BLB.

CONCLUSIONS

Compound 1 may weaken the pathogenicity of Xanthomonas oryzae pv. oryzae by inhibiting the bacterial growth and blocking the pili‐mediated twitching motility without inducing the bacterial apoptosis. This study indicates that such derivatives could be a promising scaffold to develop a bacteriostat to control BLB. © 2022 Society of Chemical Industry.
The sustainable development of mobility in the green transition: Renewable energy, local industrial chain, and battery recycling
Authors: D'Adamo Idiano , Gastaldi Massimo , Ozturk Ilhan
Published: October 2022

The transportation sector has a strong negative impact on the environment and therefore requires new sustainable development measures. This paper proposes a new indicator of sustainability in transport obtained through a multi‐criteria analysis based on Eurostat data and a panel of 10 academics. The results show a positive performance of Sweden in the period 2015–2019 and a small number of countries above the European average. Furthermore, a quantitative analysis based on these experts identifies the critical success factors associated with purchasing electric vehicles. The greatest importance is assigned to purchase cost, followed by battery autonomy. Our analysis proposes that electric vehicles are unable to achieve a sustainable transition unless three conditions are met: (i) use of renewable sources, (ii) local industrial development of the sector, and (iii) battery recycling. Therefore, Europe urgently needs to realize new industrial activities and avoid social unsustainability. The long‐term objective of a policy plan is to promote independence from external sources of energy, materials, and other resources.
Imidazoquinoxaline as a Privileged Fused Pharmacophore in Anticancer Drug Development: A Review of Synthetic Strategies and Medicinal Aspects
Authors: Goel Kapil Kumar , Rajput Satyendra Kumar , Kumar Ashwani , Nandi Nilay Kumar , Joshi Gaurav , Kharb Rajeev
Published: October 2022

Cancer, the uncontrolled growth of cells, is not a single but a multifaceted disorder with malignant behavior, metastasis, and invasion, medically known as malignant neoplasm. The number of cases and morbidity due to cancer is rising alarmingly worldwide, causing around 21 % annually. Imidazoquinoxaline is a privileged scaffold with a wide range of pharmacological activities that is well explored for its anticancer potential. As a synthon, imidazoquinoxaline presents a large number of possibilities for structural modifications, which have attained the attention of many researchers for the development of new anticancer molecules with diverse improved target specificity and efficiency. Development of imiquimod followed by EAPB203 and EAPB503 derivatives further enhanced the popularity of this structural pharmacophore. In this report, we have focused on the anticancer potential of newly reported imidazoquinoxaline derivatives, along with their SAR studies and therapeutic potential. We have also enlisted the synthetic schemes reported for the synthesis of imidazoquinoxaline derivatives. The lead structural features described in this review will assist the researchers in designing and developing the novel imidazoquinoxaline pharmacophore containing anticancer compounds possessing the potential to interfere with various factors or mediators which are responsible for the progression of cancer. This report will also help in identifying the potent compounds which can be further evaluated in clinical trials for the development of new anticancer drugs with minimal to no side effects.
The Rise of Carbon‐based Leaving Groups
Authors: Paul Dipankar , Chatterjee Paresh Nath
Published: October 2022

Inconspicuous yet carbon‐based leaving groups has presented us with novel C−C bond cleaving avenues for organic transformations over the past few years. This initial review of the emerging field aims to highlight the chemistry that allows C−C bond cleavage in unstrained molecules in mild and sometimes metal‐free reaction conditions. A wide variety of carbon‐based leaving groups has been reported that demonstrate its vast utility for the formation of new C−H, C−N, C−C, C−O, and C−S bonds. The review has been divided in three main sections discussing the leaving group aptitude of active methylene compounds, active methyl compounds and electron‐rich arenes. With uncomplicated pre‐requisites for a carbon‐based fragment to act as leaving groups, we expect more such efficient leaving groups will be identified in the near future.
Natural Biomass Derived Microporous Activated Carbon Electrodes for Highly Efficient Supercapacitor Applications
Authors: Shetty Ajay Kalale Mahadeva , Dinesh Muniyappa Nanjundaiah , Yashaswini Manjappa , Gopalakrishna Byatarayappa , Kathyayini Nagaraju , Sundarayya Yanamandra , Vijeth Hebri
Published: October 2022

The present work aims to synthesize microporous activated carbon nanostructure using natural biomass materials such as Bamboo, Sugarcane bagasse, and Orange peel precursors and to study its structural and morphological properties for energy storage applications. The carbonization temperature is maintained at 400 °C for all the precursors under a nitrogen atmosphere, and potassium hydroxide was used as the activating agent in the synthesis of activated carbon. These prepared samples were analysed by X‐ray Diffraction (XRD), Scanning Electron Microscopy‐Elemental Dispersive Spectrum (SEM‐EDS), and Brunner Emmett Teller (BET) surface area analysis. The KOH activated carbon was found to possess micropores with a high surface area of 1273 m2 g−1 for the Bamboo derived Activated Carbon (BAC), which is much higher than that of Sugarcane Bagasse derived Activated Carbon (SBAC‐ 1069 m2 g−1) and Orange Peel derived Activated Carbon (OPAC‐ 915 m2 g−1). The porous structure of the activated carbon material when used as electrodes in a supercapacitor led to a highest specific capacitance of 492 Fg−1 at 2 mVs−1 for BAC whereas the SBAC (486 Fg−1) and OPAC (145 Fg−1) composites.
Synthesis and Characterization of Water Soluble Diethylenetriamine‐β‐Cyclodextrin/Ethinylestradiol Inclusion Complex
Authors: Gong Fengrong , Lv Rongyao , Ma Jiayue , Wang Xuehan , Qu Yanmei , Zhang Cong , Xu Juan , Wang Ting
Published: October 2022

Ethinylestradiol (EE), is widely used to treat conditions such as breast cancer, prostate cancer and climacteric syndrome. However, due to the low water solubility of EE, the bioavailability of EE is low. Herein, to improve the bioavailability of EE, a hydrosoluble cyclodextrin drug carrier system, diethylenetriamine‐β‐cyclodextrin/ethinylestradiol (DETA‐β‐CD/EE) was prepared. High performance liquid chromatography (HPLC), fourier transform infrared (FTIR), 2D rotating frame overhauser effect spectroscopy (ROESY) spectrum and scanning electron microscope (SEM) were used to characterize the DETA‐β‐CD/EE. HPLC test showed that DETA‐β‐CD was the optimal host molecule, which can improve the solubility of EE to 496 mg L−1. Phase solubility indicated the formation of a soluble inclusion complex with 1 : 1 stoichiometry. In terms of practical application, the solubility and stability of DETA‐β‐CD/EE in blood was proved by dissolution rate studies. Overall, by the encapsulation in polysaccharide DETA‐β‐CD, the water solubility of EE is increased by 100 times. The establishment of hydrosoluble cyclodextrin drug carrier system provides support for the sustained release system or large dose drug delivery.
Synthesis ofC2‐Formamide(thiophene)pyrazolyl‐C4’‐carbaldehyde and their Transformation to Schiff's Bases and Stereoselectivetrans‐β‐Lactams: Mechanistic and Theoretical Insights
Authors: Saini Preety , Bari Shamsher S. , Yadav Pooja , Khullar Sadhika , Mandal Sanjay K. , Bhalla Aman
Published: October 2022

Herein, we describe synthesis of functionalized thiophenyl acetyl‐hydrazones using acetyl‐thiophene derivative as precursor which further underwent Vilsmeier‐Haack reaction in an unexpected manner, providing three‐carbon atoms to the molecular framework. The mechanistic view explained formation ofC2‐formamide(thiophene)pyrazolyl‐C4’‐carbaldehyde by three consecutive actions in single‐pot: 1) nucleophilic amino toC2‐iminium ion generation, 2) cyclization to pyrazole ring and 3) nucleophilic attack by pyrazole toC4’‐iminium ion which finally leads to dual formylation in the system. This product burst to primary amines to synthesize highly substitutedC2‐formamide(thiophene)pyrazolyl‐C4’‐Schiff's bases. Further, the reactivity of synthesized Schiff's bases underwent metal‐free ring closure with diverse heteroatomic ketene sources which exposed the emergence of stereoselectivetrans‐β‐lactams. The broad functional groups encircled monocyclic β‐lactams were achieved in moderate to excellent yields under gentle conditions. Additionally, theoretical calculations on B3LYP/6‐31G(d,p) level of some representative compounds are also investigated to support mechanistic explanation with their stabilized structures and physical properties.
Effect of Morphology on the Drug Sustained‐Release Performance of HA/β‐TCP Composite
Authors: Wang Li‐li , Tian Cheng‐yuan , Feng Li‐na , Wang Xiu‐feng , Hou Xu‐ri
Published: October 2022

Hydroxyapatite/tricalcium phosphate (HA/β‐TCP) has been widely studied as a drug carrier, but the drug loading and release rate of the composites with different morphology significantly vary. In this paper, needle‐shaped, rod‐shaped, and ordered porous HA/β‐TCP composite was prepared by chemical co‐precipitation method, and ibuprofen (IBU) was used as a drug model to study the sustained‐release properties of IBU in vitro. The results showed that morphology of the HA/β‐TCP composite had a significant effect on the drug loading of IBU. The IBU loading of the ordered porous composite was as high as 101.3 mg/g, which was 2.2 times and 3.46 times higher than that of the rod‐shaped and needle‐shaped composite to IBU, respectively. The drug release test of IBU showed that the release rate of the ordered porous HA/β‐TCP to IBU was slower than that of the rod‐shaped and needle‐shaped composite in the initial 10 h, and reached the drug release equilibrium after the subsequent 30 h. The cumulative release of the ordered porous HA/β‐TCP composite to IBU reached 83.79 %, which was significantly smaller than that of the needle‐shaped and the rod‐shaped, showing better slow‐release performance for IBU. The ordered porous HA/β‐TCP composite have great application potential in quantitative drug delivery systems.
Facile Fabrication of Fluorine‐free Silica‐based Superhydrophobic Coating Using Acid‐catalyzed Silica Adhesive
Authors: Ren Tingting , Yuan Biao , Tang Gongwen , Zhao Man , Yang Yang , Yan Zhishan , Ma Linrong , Huang Xin
Published: October 2022

Eco‐friendly, easy, fast and scalable strategies for robust superhydrophobic coatings are of great significance for industrial application. Herein, a robust fluorine‐free superhydrophobic coating is prepared via spraying the mixed suspension which consist of silica nanoparticles and hydrophobic acid‐catalyzed silica sol. The adhesive which is synthesized through hydrolyzation and condensation of silane precursors (TEOS, MTMS, HDTMS) shows good compatibility with silica nanoparticles. When the mass ratio of SiO2/adhesive was 0.025 : 1, the prepared coating exhibited good non‐wettability with a WCA of 164° and a RA of 2°. Moreover, due to the hydrophobic acid‐catalyzed silica sol which bonds silica nanoparticles together, the coatings also demonstrate well mechanical robustness. After 60 g sand impacted on the surface of as‐prepared coating from a height of 1 m, the surface still showed superhydrophobicity with a WCA of 152° and a RA of 6°. And the as‐prepared coating could endure the sandpaper abrasion for 80 cm. Furthermore, the adhesion of as‐prepared coatings to substrates can reach the highest 5 A level. The current work provides an easy and promising approach to meet the challenges in practical applications simultaneously posed by the fluorine‐free, low‐cost, mechanical robustness as well as large‐scale preparation of silica‐based superhydrophobic coatings.
Efficient Synthesis of Highly Photo‐stable N‐doped Carbon Quantum Dots and their Applications in Detection and Cellular Imaging of Mercury Ions
Authors: Wu Shunwei , Yin Yongzheng , Sun Chunyan , Song Weijun
Published: October 2022

In this work, the nitrogen doped carbon quantum dots (N‐CQDs) were synthesized by a simple microwave hydrothermal method using citric acid (carbon source) and urea (dopant) and optimized the preparation conditions by orthogonal tests. The synthesized N‐CQDs emitted a bright blue fluorescence with specific selectivity for Hg2+. The study revealed a static quenching mechanism of Hg2+ on the N‐CQDs. The N‐CQDs showed good linear correlation in the range of 0–120 μM for the detection of Hg2+ with a low detection limit of 22.50 nM. We also demonstrated the suitability of the N‐CQDs for the detection of Hg2+ in tap water and industrial wastewater with spiked recoveries of 97.56 %–103.58 %. In addition, the synthesized N‐CQDs with high fluorescence intensity, good optical stability and biocompatibility were successfully applied to fluorescent inks and imaging of Hela cells. This indicated that the synthesized N‐CQDs have promising applications in Hg2+ detection, bioimaging, and fluorescence anti‐counterfeiting.
Selective Aminothiazole‐Derivative Probe for Detection of Phosphate in Freshwater
Authors: da Silva Janail Rodrigues , Bramante Gabriela Colosso , Nordi Cristina Souza Freire , Gonçalves Norberto S. , Bagatin Izilda A.
Published: October 2022

Phosphate anions have been used in agriculture, the food industry, and cleaning products, and their excess causes eutrophication of drinking water and aquatic systems, affecting the entire aquatic ecosystem. This study developed an aminothiazole‐derivative selective probe to recognize phosphate, even in high levels of contaminants, through hydrogen donor groups using UV‐Vis and NMR spectroscopies to overcome the challenges. Chemosensors 1 depicted high sensibility and selectivity for PO43− anion demonstrated by the UV‐Vis; the limit of detection (LOD) for PO43− (2.4×10−7 mol dm−3) validated it as a chemosensor with low concentrations detection for anions, and 1 was utilized to detect and analyze real water samples with recoveries of 91 % and 109 %. NMR titrations confirmed that the binding mechanism of the chemosensors 1 occurred by hydrogen bonding of the NH amide group with that ion. Chemosensor 1 exhibited a low‐cost, easy‐to‐use, and selective phosphate detection in freshwater, even in high nitrite and nitrate anions concentrations in eutrophic environments.
Photovoltaic Performance Improvement of All‐Inorganic CsPbBr3 Perovskite Solar Cells by Antisolvent Assisted Crystallization
Authors: Liu Chang , Liu Zhuang , Chen Jianlin , Tian Qiaoqiao , Wu Lin , Peng Zhuoyin , Chen Jian
Published: October 2022

All‐inorganic CsPbBr3 perovskite solar cells (PSCs) are expected to form semitransparent or top‐cell of tandem solar cells with Cu(In,Ga)Se2 or crystalline silicon solar cells owing to their outstanding environmental tolerance and wide bandgap. However, the commonly solution‐processed CsPbBr3 perovskite films usually suffer from inferior film quality. Herein, we propose antisolvent assisted crystallization method to prepare CsPbBr3 films by multi‐step spin‐coating process. During the spin‐coating step, the underlying PbBr2 layer is treated with anisole antisolvent in different amount of 0, 50, 100, 150, and 200 μl, respectively, and heated at 80 °C for 30 min. Thus, CsPbBr3 films with high crystallinity, less grain boundaries and good coverage are prepared. The champion power conversion efficiency (PCE) of devices based on antisolvent treatment reaches 6.5 %, compared to that of devices without antisolvent treatment (PCE 4.97 %). Moreover, the devices treated with antisolvent without encapsulation exhibit good stability under ambient conditions. The antisolvent assisted crystallization provides an effective route for improving the quality of CsPbBr3 films and promotes the commercialization of all‐inorganic CsPbBr3 PSCs.
Conformational Landscape and Properties of Psilocybin: A Computational Approach
Authors: Bhadoria Poonam , Ramanathan Venkatnarayan
Published: October 2022

The conformational manifold of psilocybin, a psychedelic molecule, was extensively explored using DFT method. Two most stable conformers were identified and the second most stable conformer was found to be 2.08 kcal/mol higher than the global minimum. The barrier of rotation between the two conformers was found to be 14.63 kcal/mol. The structural and spectroscopic parameters of both these conformers were similar. AIM (Atoms in molecule) calculation revealed very strong intramolecular H‐bond interactions in both the conformers. The structural parameters of these two conformers significantly matched with the earlier reported crystal structure of psilocybin. Further properties of these conformers were investigated using FMO (Frontier molecular orbital), AIM (Atoms in molecule), ESP (Electrostatic potential) calculations. UV (Ultraviolet)‐visible, IR (Infrared) and 1H‐NMR (Proton nuclear magnetic resonance) spectra were also computed. All the predicted results matched exceedingly well with the earlier reported literature.
Highly Chemoselective Reduction of Amides to Amines over a Ruthenium‐Molybdenum Bimetallic Catalyst
Authors: Zhang Yue , Zhang Fan , Li Lin , Liu Fei , Wang Aiqin
Published: October 2022

The chemoselective reduction of amides is important in the synthesis of fine chemicals and inter‐mediates. However, the highly stable amide bond due to the orbital overlap between the nitrogen lone pair and the antibonding orbital of the carbonyl group poses a significant limitation in developing suitable heterogeneous catalysts. In this work, we have developed a highly efficient and robust Ru‐(0.2)Mo/TiO2 catalyst for the chemoselective reduction of primary amides. As a consequence, the catalyst afforded 83.1 % conversion with 80 % selectivity of the primary amine after reaction for 12 h for the HDO of cyclohexanecarboxamide at 160 °C. Moreover, the catalyst also presented excellent reusability and substrate diversity. The characterizations of the catalyst revealed that Ru promoted the reduction of Mo6+ to Mo5+ and Mo0, and the resultant low‐coordinated Mo5+ is responsible for the selective activation of the C=O bond of the amide, while RuMo alloy promoted the activation of hydrogen.
Nanozyme‐Enabled Treatment of Cardio‐ and Cerebrovascular Diseases
Authors: Zhang Yihong , Liu Wanling , Wang Xiaoyu , Liu Yufeng , Wei Hui
Published: October 2022

Cardio‐ and cerebrovascular diseases are two major vascular‐related diseases that lead to death worldwide. Reactive oxygen species (ROS) play a vital role in the occurrence and exacerbation of diseases. Excessive ROS induce cellular context damage and lead to tissue dysfunction. Nanozymes, as emerging enzyme mimics, offer a unique perspective for therapy through multifunctional activities, achieving essential results in the treatment of ROS‐related cardio‐ and cerebrovascular diseases by directly scavenging excess ROS or regulating pathologically related molecules. This review first introduces nanozyme‐enabled therapeutic mechanisms at the cellular level. Then, the therapies for several typical cardio‐ and cerebrovascular diseases with nanozymes are discussed, mainly including cardiovascular diseases, ischemia reperfusion injury, and neurological disorders. Finally, the challenges and outlooks for the application of nanozymes are also presented. This review will provide some instructive perspectives on nanozymes and promote the development of enzyme‐mimicking strategies in cardio‐ and cerebrovascular disease therapy.
Identifying safety issues from energy conservation requirements
Authors: Madala Kaushik , Do Hyunsook , Tenbergen Bastian
Published: October 2022

In cyber‐physical systems such as robots and automated vehicles that rely heavily on batteries, safety, and energy conservation can result conflicting requirements when not considered together. In systems engineering, the development begins at a concept phase where we have high‐level information of different components of the system. During the concept phase, we perform hazard analysis and risk assessment, define safety goals, and derive safety requirements. This means requirement engineering occurs at the end of the concept phase. However, energy conservation recommendations are not taken into consideration until the detailed design with specific hardware and software is known. Hence, it is possible to recommend energy conservation behaviors that can compromise system's safety. If we perform a trade‐off analysis between safety and energy conservation at a concept phase, we can propose various design alternatives and choose the best one that offers a safe and energy saving architecture. To achieve this goal, we propose an approach for identifying safety issues that can be caused by energy conservation recommendations. To evaluate the effectiveness of our approach, we performed an empirical study on four robotic systems. Our results show that we can find energy conservation recommendations that can compromise safety at a concept phase.
Uncovering the hidden diversity of the rosette‐forming Selaginella tamariscina group based on morphological and molecular data
Authors: Yang Jie , Xiang Qiao‐Ping , Zhang Xian‐Chun
Published: October 2022

Plants of the Selaginella tamariscina group are common rosette‐forming species showing great morphological variability across their distribution range. Integrating chloroplast genome data and morphological evidence, we studied the species delimitation within this group. We newly sequenced the complete chloroplast genomes of 53 individuals representing almost the entire geographical distribution of this group. Our phylogenetic analyses yielded a consistent topology dividing the S. tamariscina group into five major clades, which is further supported by principal component analysis of 18 morphological characters taken from 80 herbarium specimens. Based on the results of molecular analyses and morphological studies combined with the distribution information, we finally recognize five species in the S. tamariscina group, including two new species (S. algida sp. nov., S. graniticola sp. nov.), and one new subspecies (S. pulvinata subsp. qinbashanica subsp. nov.).
Socio‐economic, legal, and political context of offshore renewable energies
Authors: Salvador Santiago , Ribeiro Marta Chantal
Published: October 2022

Offshore renewable energies have been identified as important clean sources of energy in line with sustainable development goals. However, their use can generate conflicts with other maritime activities, as well as the protection of biodiversity and the marine environment. This article analyses the influence of regulatory frameworks and ocean governance in the implementation of such devices, from a legal–political point of view. In this sense, it studies how the law of the sea addresses potential international conflicts between ocean energy installations and other activities (e.g., navigation) developed by other states. It also studies the importance of preventive legal tools—marine spatial planning, strategic environmental assessment, and environmental impact assessment—to anticipate and reduce clashes with other sea users as well as environmental damages that may be caused by these structures. Likewise, this research analyses different national consent procedures and legal–economic supporting schemes, to identify those that boost the implementation of such projects more quickly. Finally, the relevance of enhancing the involvement of affected coastal communities and local stakeholders in the decision‐making processes, as well as in the socio‐economic benefits of offshore renewable energy projects to increase their social acceptance, is also emphasized.

This article is categorized under:

Policy and Economics > Governance and Regulation

Policy and Economics > Energy Transitions

Policy and Economics > Regional and International Strategies
Correction to: The Impact of a Fantasy
Authors: Strand Roger
Published: October 2022

Chapter 16, “The Impact of Fantasy” was previously published non-open access. It has now been changed to open access under a CC BY 4.0 license and the copyright holder updated to ‘The Author(s)’. The book has also been updated with this change.
Chapter 1: Mathematical Preliminaries
Authors: Mathai Arak , Provost Serge , Haubold Hans
Published: October 2022

It is assumed that the reader has had adequate exposure to basic concepts in Probability, Statistics, Calculus and Linear Algebra. This chapter provides a brief review of the results that will be needed in the remainder of this book. No detailed discussion of these topics will be attempted. Some properties of vectors, matrices, determinants, Jacobians and wedge product of differentials to be utilized later on, are included in the present chapter. For the sake of completeness, we initially provide some elementary definitions.
Chapter 6: Hypothesis Testing and Null Distributions
Authors: Mathai Arak , Provost Serge , Haubold Hans
Published: October 2022

It is assumed that the readers are familiar with the concept of testing statistical hypotheses on the parameters of a real scalar normal distribution or independent real scalar normal distributions. The likelihood ratio criterion is employed for testing various hypotheses on the parameters of one or more real multivariate Gaussian (or normal) distributions. The tests are based on a simple random samples from a multivariate nonsingular Gaussian distribution. The corresponding test criteria for the complex Gaussian case are also provided for given hypotheses.
Chapter 8: The Distributions of Eigenvalues and Eigenvectors
Authors: Mathai Arak , Provost Serge , Haubold Hans
Published: October 2022

Our objective in this chapter is to examine the distributions of the eigenvalues and eigenvectors associated with a matrix-variate random variable. For instance, the distributions of the determinant and the trace of such a matrix are available from the distributions of simple functions of its eigenvalues. Actually, several statistical quantities are associated with eigenvalues or eigenvectors. In order to delve into such problems, we present additional properties of the matrix-variate gamma and beta distributions previously introduced in Chap. 5. The nonsingular and singular cases are considered, both in the real and complex domains. Particular attention is paid to the distribution of the eigenvalues and eigenvectors of a Wishart or gamma matrix.
Pushforwards via scattering equations with applications to positive geometries
Authors: Łukowski Tomasz , Moerman Robert , Stalknecht Jonah
Published: October 2022

Abstract

In this paper we explore and expand the connection between two modern descriptions of scattering amplitudes, the CHY formalism and the framework of positive geometries, facilitated by the scattering equations. For theories in the CHY family whose S-matrix is captured by some positive geometry in the kinematic space, the corresponding canonical form can be obtained as the pushforward via the scattering equations of the canonical form of a positive geometry defined in the CHY moduli space. In order to compute these canonical forms in kinematic spaces, we study the general problem of pushing forward arbitrary rational differential forms via the scattering equations. We develop three methods which achieve this without ever needing to explicitly solve any scattering equations. Our results use techniques from computational algebraic geometry, including companion matrices and the global duality of residues, and they extend the application of similar results for rational functions to rational differential forms.
A tale of two butterflies: an exact equivalence in higher-derivative gravity
Authors: Dong Xi , Wang Diandian , Weng Wayne W. , Wu Chih-Hung
Published: October 2022

Abstract

We prove the equivalence of two holographic computations of the butterfly velocity in higher-derivative theories with Lagrangian built from arbitrary contractions of curvature tensors. The butterfly velocity characterizes the speed at which local perturbations grow in chaotic many-body systems and can be extracted from the out-of-time-order correlator. This leads to a holographic computation in which the butterfly velocity is determined from a localized shockwave on the horizon of a dual black hole. A second holographic computation uses entanglement wedge reconstruction to define a notion of operator size and determines the butterfly velocity from certain extremal surfaces. By direct computation, we show that these two butterfly velocities match precisely in the aforementioned class of gravitational theories. We also present evidence showing that this equivalence holds in all gravitational theories. Along the way, we prove a number of general results on shockwave spacetimes.
Metabolic traits affecting the relationship between liver fat and intrapancreatic fat: a mediation analysis
Authors: Ko Juyeon , Sequeira Ivana R. , Skudder-Hill Loren , Cho Jaelim , Poppitt Sally D. , Petrov Maxim S.
Published: October 2022

Aims/hypothesis

The clinical importance of fat deposition in the liver and pancreas is increasingly recognised. However, to what extent deposition of fat in these two depots is affected by intermediate variables is unknown. The aim of this work was to conduct a mediation analysis with a view to uncovering the metabolic traits that underlie the relationship between liver fat and intrapancreatic fat deposition (IPFD) and quantifying their effect.

Methods

All participants underwent MRI/magnetic resonance spectroscopy on the same 3.0 T scanner to determine liver fat and IPFD. IPFD of all participants was quantified manually by two independent raters in duplicate. A total of 16 metabolic traits (representing markers of glucose metabolism, incretins, lipid panel, liver enzymes, pancreatic hormones and their derivatives) were measured in blood. Mediation analysis was conducted, taking into account age, sex, ethnicity and BMI. Significance of mediation was tested by computing bias-corrected bootstrap CIs with 5000 repetitions.

Results

A total of 353 individuals were studied. Plasma glucose, HDL-cholesterol and triacylglycerol mediated 6.8%, 17.9% and 24.3%, respectively, of the association between liver fat and IPFD. Total cholesterol, LDL-cholesterol, alanine aminotransferase, aspartate aminotransferase, alkaline phosphatase, γ-glutamyl transpeptidase, insulin, glucagon, amylin, C-peptide, HbA1c, glucagon-like peptide-1 and gastric inhibitory peptide did not mediate the association between liver fat and IPFD.

Conclusions/interpretation

At least one-quarter of the association between liver fat and IPFD is mediated by specific blood biomarkers (triacylglycerol, HDL-cholesterol and glucose), after accounting for potential confounding by age, sex, ethnicity and BMI. This unveils the complexity of the association between the two fat depots and presents specific targets for intervention.

Graphical abstract
Progress in bioleaching: fundamentals and mechanisms of microbial metal sulfide oxidation – part A
Authors: Vera Mario , Schippers Axel , Hedrich Sabrina , Sand Wolfgang
Published: October 2022

Bioleaching of metal sulfides is performed by diverse microorganisms. The dissolution of metal sulfides occurs via two chemical pathways, either the thiosulfate or the polysulfide pathway. These are determined by the metal sulfides’ mineralogy and their acid solubility. The microbial cell enables metal sulfide dissolution via oxidation of iron(II) ions and inorganic sulfur compounds. Thereby, the metal sulfide attacking agents iron(III) ions and protons are generated. Cells are active either in a planktonic state or attached to the mineral surface, forming biofilms. This review, as an update of the previous one (Vera et al., 2013a), summarizes some recent discoveries relevant to bioleaching microorganisms, contributing to a better understanding of their lifestyle. These comprise phylogeny, chemical pathways, surface science, biochemistry of iron and sulfur metabolism, anaerobic metabolism, cell–cell communication, molecular biology, and biofilm lifestyle. Recent advances from genetic engineering applied to bioleaching microorganisms will allow in the future to better understand important aspects of their physiology, as well as to open new possibilities for synthetic biology applications of leaching microbial consortia.

Key points

•Leaching of metal sulfides is strongly enhanced by microorganisms

•Biofilm formation and extracellular polymer production influences bioleaching

•Cell interactions in mixed bioleaching cultures are key for process optimization
Sleep quality in Behçet’s disease: a systematic literature review
Authors: Italiano N. , Di Cianni F. , Marinello D. , Elefante E. , Mosca M. , Talarico R.
Published: October 2022

Behçet’s Disease (BD) can be correlated with sleep impairment and fatigue, resulting in low quality of life (QoL); however, a comprehensive evaluation of this issue is still missing. We performed a systematic literature review (SLR) of existing evidence in literature regarding sleep quality in BD. Fifteen papers were included in the SLR. Two domains were mainly considered: global sleep characteristics (i) and the identification of specific sleep disorders (ii) in BD patients. From our analysis, it was found that patients affected by BD scored significantly higher Pittsburgh Sleep Quality Index (PSQI) compared to controls. Four papers out of 15 (27%) studied the relationship between sleep disturbance in BD and disease activity and with regards to disease activity measures, BD-Current Activity Form was adopted in all papers, followed by Behçet’s Disease Severity (BDS) score, genital ulcer severity score and oral ulcer severity score. Poor sleep quality showed a positive correlation with active disease in 3 out of 4 studies. Six papers reported significant differences between BD patients with and without sleep disturbances regarding specific disease manifestations. Notably, arthritis and genital ulcers were found to be more severe when the PSQI score increased. Our work demonstrated lower quality of sleep in BD patients when compared to the general population, both as altered sleep parameters and higher incidence of specific sleep disorders. A global clinical patient evaluation should thereby include sleep assessment through the creation and adoption of disease-specific and accessible tests.
State-of-the-art CT and MR imaging and assessment of atherosclerotic carotid artery disease: standardization of scanning protocols and measurements—a consensus document by the European Society of Cardiovascular Radiology (ESCR)
Authors: Saba Luca , Loewe Christian , Weikert Thomas , Williams Michelle C. , Galea Nicola , Budde Ricardo P. J. , Vliegenthart Rozemarijn , Velthuis Birgitta K. , Francone Marco , Bremerich Jens , Natale Luigi , Nikolaou Konstantin , Dacher Jean-Nicolas , Peebles Charles , Caobelli Federico , Redheuil Alban , Dewey Marc , Kreitner Karl-Friedrich , Salgado Rodrigo
Published: October 2022

The European Society of Cardiovascular Radiology (ESCR) is the European specialist society of cardiac and vascular imaging. This society’s highest priority is the continuous improvement, development, and standardization of education, training, and best medical practice, based on experience and evidence. The present intra-society consensus is based on the existing scientific evidence and on the individual experience of the members of the ESCR writing group on carotid diseases, the members of the ESCR guidelines committee, and the members of the executive committee of the ESCR. The recommendations published herein reflect the evidence-based society opinion of ESCR. We have produced a twin-papers consensus, indicated through the documents as respectively “Part I” and “Part II.” The first document (Part I) begins with a discussion of features, role, indications, and evidence for CT and MR imaging-based diagnosis of carotid artery disease for risk stratification and prediction of stroke (Section I). It then provides an extensive overview and insight into imaging-derived biomarkers and their potential use in risk stratification (Section II). Finally, detailed recommendations about optimized imaging technique and imaging strategies are summarized (Section III). The second part of this consensus paper (Part II) is focused on structured reporting of carotid imaging studies with CT/MR.

Key Points

• CT and MR imaging-based evaluation of carotid artery disease provides essential information for risk stratification and prediction of stroke.

• Imaging-derived biomarkers and their potential use in risk stratification are evolving; their correct interpretation and use in clinical practice must be well-understood.

• A correct imaging strategy and scan protocol will produce the best possible results for disease evaluation.