bluuebunny/crossref_metadata_2025_split huggingface dataset:
Comparison of Target Pocket Similarity and Progress into Research on Inhibitors of Picornavirus 3C Proteases
Authors: Wan Li , Wang Xiaobo , Wang Tangle , Yuan Xiaolan , Liu Wei , Huang Yan , Deng Changyong , Cao Shuang 
Published: February 2023

AbstractThe 3C protease (3C Pro) plays a significant role in the life cycle of picornaviruses from replication to translation, making it an attractive target for structure‐based design of drugs against picornaviruses. The structurally related 3C‐like protease (3CL Pro) is an important protein involved in the replication of coronaviruses. With the emergence of COVID‐19 and consequent intensive research into 3CL Pro, development of 3CL Pro inhibitors has emerged as a popular topic. This article compares the similarities of the target pockets of various 3C and 3CL Pros from numerous pathogenic viruses. This article also reports several types of 3C Pro inhibitors that are currently undergoing extensive studies and introduces various structural modifications of 3C Pro inhibitors to provide a reference for the development of new and more effective inhibitors of 3C Pro and 3CL Pro.
Phytochemical Profiling, in Vitro Biological Activities and in Silico Molecular Docking Studies of the Crude Extract of Crambe orientalis, an Endemic Plant in Turkey
Authors: Bakir Boga Ozlem , Bugra Ortaakarsu Ahmet , Kadırustaoglu Beyzanur , Basaran Kurbanoglu Esabi 
Published: February 2023

AbstractIn this study, total phenolic and flavonoid analyses of flower, leaf, and stem aqueous extracts of C. orientalis were performed. Total phenolic contents of C. orientalis extracts ranged from 12.2±0.06 to 19.0±0.07 mg GAE/g extract. Total flavonoid values range between 2.0±0.11 and 6.6±0.19 mg CE/g extract. Urease, collagenase, tyrosinase, and α‐glucosidase inhibition activities were determined in vitro and the relationship between them was examined. IC50 results for all enzymes were obtained between 0.18 and 3.53 μg/mL. The aqueous extract of the plant C. orientalis showed potent cytotoxic effects against the human colon cancer cell lines DLD‐1. As the extract concentration increases, cell death increases. The main fatty acid composition by GC/MS analysis is erucic acid (36.5 %). The potential binding modes of the fatty acids in the plant extract to the enzymes and possible inhibition mechanisms were determined by molecular docking calculation.
Mechanism and Techno‐Economic Analysis of the Electrochemical Process
Authors: Ranga Monica , Sinha Shishir 
Published: February 2023

AbstractThe textile industry utilizes numerous chemicals ranging from solvents to resins and caustic soda to bleach, having a harsh environmental impact. A large amount of colored dye in wastewater is released. Non‐biodegradable heavy metals and chlorine accumulate in organs of marine and terrestrial life, leading to various diseases. So, there is an urgent need to treat textile wastewater. Up to date, techno‐economic analyses of all electrochemical processes have not been reviewed for textile wastewater treatment. In this review, the focus is on the tertiary treatment methods, mainly on electrochemical treatments, i.e., electrocoagulation, electro‐Fenton, electrooxidation, photoelectrochemical (PEC) process, and solar electrophoto‐Fenton process (SPEF) with their mechanisms and techno‐economic analyses. SPEF treatment was found to be advantageous in terms of efficiency and economic perspective as it utilizes solar energy instead of electrical energy and the cost of the PEC process can also be recovered by the generation of hydrogen.
Keeping you on your toes: Smith–Lemli–Opitz Syndrome is an easily missed cause of developmental delays
Authors: Coupe Simone , Hertzog Ashley , Foran Carolyn , Tolun Adviye Ayper , Suthern Megan , Chung Clara W. T. , Ellaway Carolyn 
Published: February 2023

AbstractSmith‐Lemli‐Opitz syndrome (SLOS) is a relatively common genetic cause of developmental delay and may only present in conjunction with 2,3 toe syndactyly. This case series illustrates a milder phenotype of SLOS, where the predominant findings are neurocognitive in the presence of 2,3 toe syndactyly.
Pyrolysis Processes and Physiochemical Properties of Liquid Hydrocarbon Fuel from Waste Plastics
Authors: Singh Man Vir 
Published: February 2023

AbstractPyrolysis of blended waste plastics into valuable chemicals such as fuel by using various catalysts is a vital and successful method at 350–500 °C. Virgin plastic can be recycled in plastic products once or twice only due to the loss of mechanical properties. The pyrolysis process is an important method for minimizing waste plastics and the need for alternative fuel sources that can at least replenish petrochemical resources. The quality of liquid green fuel depends on the distillation method of plastics with a heating range. Physiochemical parameters determined the qualities of the fuel, and their results were found to be equal to commercial fuel. This green fuel can be used as a transportation fuel and chemical feedstock for refineries without any upgrading. Liquid petrochemicals as fuel from waste plastics have been found to have good density values.
Towards Promotion of Graphene/Titania‐Based Electrode via Ultrafast and Self‐Expansion Reduction for Li‐ion Battery
Authors: Kędzierski Tomasz , Baranowska Daria , Zielińska Beata , Mijowska Ewa 
Published: February 2023

AbstractIn this study, a facile strategy to promote electrochemical performance of free‐standing Li‐ion battery electrode composed of titanium dioxide (TiO2) via composite formation with reduced graphene oxide (RGO) using ultrafast and self‐expansion reduction reaction (USER) was proposed. This approach induced self‐expansion through rapid heating providing abundance of cavities/empty spaces to alleviate volume change during charge/discharge process resulting in boosted storage and conversion response of the system (765 mAh g−1 at 0.05 A g−1) and accelerated Coulombic efficiency. Detailed electrochemical, microscopic and structural analyses (ex‐situ) of the film prove that this internal expansion delivers enhanced ionic diffusion and shielding material from volume changes during charge/discharge process. Therefore, we believe that this simple and very fast strategy offers a venue to overcome one of the main bottleneck in promotion of electrochemical performance of other active materials which are sensitive to volume expansion during lithiation/delithiation process.
Plasmonic Photocatalysis for CO2 Reduction: Advances, Understanding and Possibilities
Authors: Wang Fangmu , Lu Zhehong , Guo Hu , Zhang Guangpu , Li Yan , Hu Yubing , Jiang Wei , Liu Guigao 
Published: February 2023

AbstractPlasmonic photocatalysis for CO2 reduction is attracting increasing attention due to appealing properties and great potential for real applications. In this review, the fundamentals of plasmonic photocatalysis and the most recent developments regarding its application in driving CO2 reduction are reported. Firstly, we present the review on the mechanism of plasmonic photocatalytic CO2 reduction, the energy transfer of plasmon, and the CO2 reduction process on the catalyst surface. Then, the modulation on the plasmonic nanostructures and also the semiconductor counterpart to regulate CO2 photoreduction is discussed. Next, the influence of the core‐shell structure and the interface between the plasmonic metal and semiconductor on the CO2 photoreduction performance is also outlined. In addition, the latest progress on the emerging direction regarding the plasmonic photocatalysis for methane dry reforming with CO2 is especially emphasized. Finally, a summary on the challenges and prospects of this promising field are provided.
Cooperativity‐Driven Reactivity of a Dinuclear Copper Dimethylglyoxime Complex
Authors: Petrikat Raphael I. , Steiger Sophie T. , Barani Elham , Boden Pit J. , Huber Maximilian E. , Ringenberg Mark R. , Niedner‐Schatteburg Gereon , Fink Karin , Becker Sabine 
Published: February 2023

AbstractIn this report, we present the dinuclear copper(II) dimethylglyoxime (H2dmg) complex [Cu2(H2dmg)(Hdmg)(dmg)]+(1), which, in contrast to its mononuclear analogue [Cu(Hdmg)2] (2), is subject to a cooperativity‐driven hydrolysis. The combined Lewis acidity of both copper centers increases the electrophilicity of the carbon atom in the bridgingμ2‐O−N=C‐group of H2dmg and thus, facilitates the nucleophilic attack of H2O. This hydrolysis yields butane‐2,3‐dione monoxime (3) and NH2OH that, depending on the solvent, is then either oxidized or reduced. In ethanol, NH2OH is reduced to NH4+, yielding acetaldehyde as the oxidation product. In contrast, in CH3CN, NH2OH is oxidized by CuIIto form N2O and [Cu(CH3CN)4]+. Herein are presented the combined synthetic, theoretical, spectroscopic and spectrometric methods that indicate and establish the reaction pathway of this solvent‐dependent reaction.
Controlling the Flexibility of Carbazole‐Based Metal–Organic Frameworks by Substituent Effects
Authors: Sugamata Koh , Shirai Akihiro , Minoura Mao 
Published: February 2023

AbstractWe have developed highly porous Cu‐based metal–organic frameworks (MOFs) using carbazole‐type linkers. The novel topological structure of these MOFs was revealed by single‐crystal X‐ray diffraction analysis. Molecular adsorption/desorption experiments indicated that these MOFs are flexible and change their structure upon adsorption/desorption of organic solvents and gas molecules. These MOFs exhibit unprecedented properties that allow controlling their flexibility by adding a functional group onto the central benzene ring of the organic ligand. For example, the introduction of electron‐donating substituents increases the robustness of the resulting MOFs. These MOFs also exhibit flexibility‐dependent differences in gas‐adsorption and ‐separation performance. Thus, this study represents the first example of controlling the flexibility of MOFs with the same topological structure via the substituent effect of functional groups introduced into the organic ligand.
Molecular Shape, Electronic Factors, and the Ferroelectric Nematic Phase: Investigating the Impact of Structural Modifications
Authors: Tufaha Naila , Cruickshank Ewan , Pociecha Damian , Gorecka Ewa , Storey John M.D. , Imrie Corrie T. 
Published: February 2023

AbstractThe synthesis and characterisation of two series of low molar mass mesogens, the (4‐nitrophenyl) 2‐alkoxy‐4‐(4‐methoxybenzoyl)oxybenzoates (NT3.m) and the (3‐fluoro‐4‐nitrophenyl) 2‐alkoxy‐4‐(4‐methoxybenzoyl)oxybenzoates (NT3F.m), are reported in order to investigate the effect of changing the position of a lateral alkoxy chain from the methoxy‐substituted terminal ring to the central phenyl ring in these two series of materials based on RM734. All members of the NT3.m series exhibited a conventional nematic phase, N, which preceded the ferroelectric nematic phase, NF, whereas all the members of the NT3F.m series exhibited direct NF‐I transitions except for NT3F.1 which also exhibited an N phase. These materials cannot be described as wedge‐shaped, yet their values of the ferroelectric nematic‐nematic transition temperature, T
, exceed those of the corresponding materials with the lateral alkoxy chain located on the methoxy‐substituted terminal ring. In part, this may be attributed to the effect that changing the position of the lateral alkoxy chain has on the electronic properties of these materials, specifically on the electron density associated with the methoxy‐substituted terminal aromatic ring. The value of TNI decreased with the addition of a fluorine atom ortho to the nitro group in NT3F.1, however, the opposite behaviour was found when the transition temperatures of the NF phase were compared which are higher for the NT3F.m series. This may reflect a change in the polarity and polarizability of the NT3F.m series compared to the NT3.m series. Therefore, it is suggested that, rather than simply promoting a tapered shape, the role of the lateral chain in inhibiting anti‐parallel associations and its effect on the electronic properties of the molecules are the key factors in driving the formation of the NF phase.
A Cyclodextrin Polymer as Supramolecular Matrix for Scalable Green Photooxygenation of Hydrophobic Substrates in Homogeneous Phase
Authors: Agnes Marco , Mazza Arianna , Kalydi Eszter , Béni Szabolcs , Malanga Milo , Manet Ilse 
Published: February 2023

AbstractIn the quest for new therapies targeting hypoxia, aromatic endoperoxides have intriguing potential as oxygen releasing agents (ORAs) able to free O2 in tissues upon suitable trigger. Four aromatic substrates were synthesized and the formation of their corresponding endoperoxides was optimized in organic solvent upon selective irradiation of Methylene Blue, a low‐cost photocatalyst, producing the reactive singlet oxygen species. Complexation of the hydrophobic substrates within a hydrophilic cyclodextrin (CyD) polymer allowed their photooxygenation in homogeneous aqueous environment using the same optimized protocol upon dissolution in water of the three readily accessible reagents. Notably, reaction rates were comparable in buffered D2O and organic solvent and, for the first time, the photooxygenation of highly hydrophobic substrates was achieved for millimolar solutions in non‐deuterated water. Quantitative conversion of the substrates, straightforward isolation of the endoperoxides and recovery of the polymeric matrix were achieved. Cycloreversion of one ORA to the original aromatic substrate was observed upon thermolysis. These results hold great potential for the launch of CyD polymers both as reaction vessels for green, homogeneous photocatalysis and as carrier for the delivery of ORAs in tissues.
A Single‐Atom Nanozyme Cascade for Selective Tumor‐Microenvironment‐Responsive Nanocatalytic Therapy
Authors: Morajkar Rasmi , Fatrekar Adarsh P. , Vernekar Amit 
Published: February 2023

AbstractThe evolution of cancers to resist existing therapeutic strategies has constantly led researchers to design next‐generation therapeutics. Research on nanomedicine holds significant potential in developing newer cancer therapeutics. Nanozymes bearing the properties of enzymes can be promising anticancer agents due to their tunable enzyme‐like properties. In one such approach, a biocompatible cobalt‐single‐atom nanozyme (Co‐SAs@NC) bearing catalase and oxidase‐like activities that function in cascade at the tumor microenvironment has been reported recently. The current highlight discusses this investigation to unveil Co‐SAs@NC's mechanism in tumor cell apoptosis through in vivo studies.
Pharmacokinetics and Safety of Single and Multiple Daily Dosing of 75‐mg Rimegepant Orally Disintegrating Tablets in Healthy Chinese Adults: A Randomized Placebo‐Controlled Trial
Authors: Li Yan , Wang Xinghe , Ballesteros‐Perez Alex , Bertz Richard , Lu Zhihong 
Published: February 2023

AbstractRimegepant is an oral small‐molecule calcitonin gene‐related peptide antagonist for acute migraine treatment with or without aura and prevention of episodic migraine in adults. This was a rimegepant single‐ and multiple‐dose phase 1, randomized, placebo‐controlled, double‐blind study to evaluate the pharmacokinetics and confirm safety in healthy Chinese participants. Participants received a 75‐mg rimegepant orally disintegrating tablet (ODT) (N = 12) or matching placebo (N = 4) ODT on days 1 and 3–7 after fasting for pharmacokinetic assessments. Safety assessments included 12‐lead electrocardiograms, vital signs, clinical laboratory data, and adverse events (AEs). After a single dose (9 females, 7 males) median time to maximum plasma concentration was 1.5 hours; mean values were 937 ng/mL (maximum concentration), 4582 h*ng/mL (area under the concentration–time curve, 0 to infinity), 7.7 hours (terminal elimination half‐life), and 19.9 L/h (apparent clearance). Similar results were seen after 5 daily doses, with minimal accumulation. Six (37.5%) participants experienced ≥1 treatment‐emergent AE: 4 (33.3%) had received rimegepant and 2 (50.0%) had received placebo. All AEs were grade 1 and resolved by the end of the study with no deaths, serious/significant AEs, or AEs leading to discontinuation. Overall, single‐ and multiple‐dose rimegepant ODT 75 mg was safe and well‐tolerated in healthy Chinese adults with similar pharmacokinetics to non‐Asian healthy participants.Trial registration: This trial is registered with the China Center for Drug Evaluation (CDE): CTR20210569
Ni‐Ti Intercalated and Supported Bentonite for Selective Hydrogenation of Cinnamaldehyde
Authors: Xu Yiyuan , Su Tongming , Luo Xuan , Qin Zuzeng , Ji Hongbing 
Published: February 2023

AbstractNi‐Ti intercalated bentonite catalysts (Ni‐Ti‐bentonite) and Ni‐TiO2 supported bentonite catalysts (Ni‐TiO2/bentonite) were prepared, and the effects of Ni‐Ti supported and intercalated bentonite on the selective hydrogenation of cinnamaldehyde were investigated. Ni‐Ti intercalated bentonite enhanced the Brønsted acid sites strength, decreased the acid amount and Lewis's acid sites strength, which inhibited the activation of the C=O bond and contributed to selective hydrogenation of the C=C bond. When Ni‐TiO2 was supported on bentonite, the acid amount and Lewis's acid strength of the catalyst increased, providing additional adsorption sites and increased the acetals byproducts. Due to the higher surface area, mesoporous volume, and suitable acidity, compared with Ni‐TiO2/bentonite in methanol solvent, 2 MPa, 120 °C for 1 h, Ni‐Ti‐bentonite exhibited a higher cinnamaldehyde (CAL) conversion of 98.8 %, as well as a higher hydrocinnamaldehyde (HCAL) selectivity of 95 %, and no acetals were found in the product.
Supercritical CO2‐induced New Chemical Bond of C−O−Si in Graphdiyne to Achieve Robust Room‐Temperature Ferromagnetism
Authors: Yang Jian , Gao Bo , Liu Wei , Du Jiang , Xu Qun 
Published: February 2023

AbstractThe realization of ferromagnetic ordering of two‐dimensional (2D) carbon material graphdiyne (GDY) has attracted great attention due to its promising application in spin semiconductor devices. However, the absence of localized spins makes the pristine GDY intrinsically nonferromagnetic. Herein, we report the realization of robust room‐temperature (RT) ferromagnetism (FM) with Curie temperature (TC) up to 325 K for GDY Nanosheets (GDYNs) by supercritical CO2(SC CO2). Experimental and theoretical calculations reveal that the new chemical bond of C−O−Si can be formed because of the unique effect of SC CO2, which help to enhance the charge transfer and generates long‐range ferromagnetic order. The RT saturation magnetization (MS) reaches 1.125 emu/g, which is much higher than that of carbon‐based materials reported up to now. Meanwhile, by changing the conditions of SC CO2such as pressure, ferromagnetic responses can be manipulated, which is great for potential spintronics applications of GDY.
Combining local, landscape, and regional geographies to assess plant community vulnerability to invasion impact
Authors: Ibáñez Inés , Petri Laís , Barnett David T. , Beaury Evelyn M. , Blumenthal Dana M. , Corbin Jeffrey D. , Diez Jeffrey , Dukes Jeffrey S. , Early Regan , Pearse Ian S. , Sorte Cascade J. B. , Vilà Montserrat , Bradley Bethany 
Published: February 2023

AbstractInvasive species science has focused heavily on the invasive agent. However, management to protect native species also requires a proactive approach focused on resident communities and the features affecting their vulnerability to invasion impacts. Vulnerability is likely the result of factors acting across spatial scales, from local to regional, and it is the combined effects of these factors that will determine the magnitude of vulnerability. Here, we introduce an analytical framework that quantifies the scale‐dependent impact of biological invasions on native richness from the shape of the native species–area relationship (SAR). We leveraged newly available, biogeographically extensive vegetation data from the U.S. National Ecological Observatory Network to assess plant community vulnerability to invasion impact as a function of factors acting across scales. We analyzed more than 1000 SARs widely distributed across the USA along environmental gradients and under different levels of non‐native plant cover. Decreases in native richness were consistently associated with non‐native species cover, but native richness was compromised only at relatively high levels of non‐native cover. After accounting for variation in baseline ecosystem diversity, net primary productivity, and human modification, ecoregions that were colder and wetter were most vulnerable to losses of native plant species at the local level, while warmer and wetter areas were most susceptible at the landscape level. We also document how the combined effects of cross‐scale factors result in a heterogeneous spatial pattern of vulnerability. This pattern could not be predicted by analyses at any single scale, underscoring the importance of accounting for factors acting across scales. Simultaneously assessing differences in vulnerability between distinct plant communities at local, landscape, and regional scales provided outputs that can be used to inform policy and management aimed at reducing vulnerability to the impact of plant invasions.
Electrocatalytic Hydrogen Evolution of the Cobalt Triaryl Corroles Bearing Hydroxyl Groups
Authors: Lv Zhou‐Yan , Yang Gang , Ren Bao‐Ping , Liu Zheng‐Yan , Zhang Hao , Si Li‐Ping , Liu Hai‐Yang , Chang Chi‐Kwong 
Published: February 2023

AbstractThree isomeric A2B‐type new cobalt triaryl corroles bearing hydroxyphenyl substituents have been prepared and well characterized. Their activity and stability in the electrocatalytic hydrogen evolution reaction (HER) have been investigated. The results showed that the hydroxyl position of the phenyl group had significant influence on electrocatalytic HER. The ortho‐hydroxyphenyl substituted cobalt corrole (1) core displays the best HER activity using TsOH proton source, and the turnover frequency (TOF) and catalytic efficiency (C.E) reach 318.68 s−1 and 1.13, respectively. Moreover, a turnover number (TON) of 1447.39 and Faraday efficiency (FE) of 98.7 % have been observed in aqueous medium. The catalytic pathway is via EECEC, EECC or ECEC pathways depending on the acidity of acid proton source (E: electron transfer step, C: chemical step, in this case protonation). The catalytic HER performance of these cobalt corroles follows an order of o‐hydroxyl > p‐hydroxyl > m‐hydroxyl isomer, showing the o‐ and p‐hydroxyl of the phenyl groups are more efficient in accelerating proton relay.
Crystal Growth and Crystal Structures of Gold(V) Compounds: Cu(AuF6)2, Ag(AuF6)2, and O2(CuF)3(AuF6)4 ⋅ HF
Authors: Mazej Zoran , Goreshnik Evgeny 
Published: February 2023

AbstractCrystal growth from anhydrous hydrogen fluoride solutions of M2+(M=Cu, Ag) and [AuF6]−gave M(AuF6)2salts (M=Cu, Ag). Similar attempts to prepare single crystals of the corresponding nickel, zinc and magnesium salts failed. The crystal structure of Cu(AuF6)2consists of layers of Cu2+cations connected by [AuF6]−anions, thus forming slabs. Only van der Waals interactions exist between adjacent slabs. The crystal structure of Ag(AuF6)2consists of a three‐dimensional framework in which Ag+cations are linked by [AuF6]−anions. Both structures are members of the MII(XVF6)2family, in which seven different structure types have been observed to date. In the crystal structure of O2(CuF)3(AuF6)4 ⋅ HF, the bridging AuF6units connect [−Cu−F−Cu−F−]∞chains to form stacks between which O2+cations and HF molecules are located.