bluuebunny/crossref_metadata_2025 huggingface dataset:
Effective use of an extraoral vacuum in preventing the dispersal of particulate matter from metal dental materials
Authors: Suito Hideki , Fujimoto Keiko , Goto Takaharu , Nagao Kan , Hosoki Hidehiko , Ichikawa Tetsuo
Published: June 2023

Objectives

When dentists adjust prostheses at the dental chairside, particulate matter (PM) from the dental material is dispersed. Little is known about the effective use of an extraoral vacuum (EOV) in preventing PM dispersal. This study aimed to evaluate the effective use of an EOV in preventing the dispersal of metal PM in dental offices.

Methods

The following experimental conditions were planned: the distance from the EOV to the metallic materials (50, 100, 150, and 200 mm), the horizontal angle between the long axis of the micromotor handpiece and EOV (0°, 45°, and 90°), and the operating time of the EOV (during grinding, during grinding and 1 min thereafter, during grinding and the preceding 1 min, 1 min before and after grinding, and during grinding). Carborundum and silicone points were used for grinding and PM dispersal. Diameters (0.3, 0.5, 1.0, and 3.0 μm) were measured using a laser particle counter.

Results

Depending on the instrument used to grind, there were undetectable PMs of different diameters (Carborundum point: 0.3 and 0.5 μm, Silicone point: 0.3 μm). PMNs were reduced as the distance from the EOV to metal materials decreased. Operating the EOV before grinding along the long axis of the micromotor handpiece was effective in reducing the PMNs.

Conclusion

PMNs dispersed when grinding metals were effectively reduced by positioning the EOV closer to the grinding surface (within 150 mm) along the long axis of the micromotor handpiece and operating the EOV before grinding.
Dexamethasone induces p21cip1/waf1 expression via FoxO3a independently of the Lamin A/C‐HDAC2 interaction in Ataxia Telangiectasia
Authors: Ricci Anastasia , Biancucci Federica , Morganti Gianluca , Magnani Mauro , Menotta Michele
Published: June 2023

Ataxia‐Telangiectasia (A‐T) is a very rare autosomal recessive multisystemic disorder which to date is still uncurable. The use of glucocorticoid analogs, such as dexamethasone (dex), can improve neurological symptoms in patients, but the molecular mechanism of action of these analogs remains unclear. Here, we report the effects of dex in regulating the interaction between Lamin A/C and HDAC2 in WT and A‐T cells. Upon administration of dex to A‐T cells, we first observed that the accumulation of HDAC2 on the CDKN1A promoter did not exert a repressive role on p21cip1/waf1 expression, and second, we established that HDAC2 accumulation was not dependent on Lamin A/C. Both of these results are contrary to previous reported outcomes in other cellular models. Furthermore, large amounts of LAP2α and FoxO3a were found to occupy the CDKN1A promoter with matched p21cip1/waf1 overexpression. Hence, in A‐T cells p21 could be activated as a result of a dex‐induced rearrangement of a multicomponent complex, composed of Lamin A/C, HDAC2, LAP2α, pRb, E2F1, and FoxO3a, at the CDKN1A gene promoter.
Sound Absorption Performance and Mechanism of Aluminum Foams with Double Main Pore‐Porous Cell Wall Structure
Authors: Huang Bei , Miao Qi , Zuo Xiaoqing , Yi Jianhong , Zhou Yun , Chen Song
Published: June 2023

To enhance the sound absorption performance of open‐cell aluminum foam, the double main pores‐porous cell walls (DMP‐PCW) aluminum foams via infiltration casting of preforms mixed with two sizes of NaCl particles are prepared. The pore structure, sound absorption performance, and mechanism of DMP‐PCW aluminum foam are investigated. The pore structure consists of double‐sized main pores similar to the NaCl particles and the cell wall pores formed by the connections between NaCl particles. It is found that the static flow resistivity of DMP‐PCW aluminum foam reaches an optimum value of 28105 Pa.s m−2 when the volume proportion of small main pores increases, the size of cell wall pores decreases, and the number of cell wall pores per unit main pore surface area (NPPA) increases. At 800–6300 Hz, the average absorption coefficient is 0.89. In addition, the Wilson model predicts the sound absorption properties of DMP‐PCW aluminum foam. The predicted values agree well with the measured values. The finite‐element acoustic simulations and dynamic viscous‐thermal permeability calculations reveal that the improved sound absorption performance of DMP‐PCW aluminum foam is correlated to the enhanced sound transmission caused by increased NPPA and increased viscous‐thermal loss due to the double main pore structure.
Combining Tailored Ionic Liquids with Ti3C2Tx MXenes for an Enhanced Load‐Carrying Capacity Under Boundary Lubrication
Authors: Grützmacher Philipp G. , Neuhauser Roman , Stagel Kristof , Bica-Schröder Katharina , Boidi Guido , Gachot Carsten , Rosenkranz Andreas
Published: June 2023

To improve the efficiency and lifetime of mechanical components, new lubrication systems are needed. Two complementary material classes, which have demonstrated a promising tribological performance, are ionic liquids and MXenes (2D transition metal carbides and nitrides). Herein, Ti3C2Tx MXenes are used as additives in ionic liquids (ILs) to improve their load‐carrying capacity under boundary lubrication. The specifically synthesized ILs share the same cation (trioctyl(methyl)phosphonium) but different anions (dimethyl phosphate and dibutyl phosphate for IL1 and IL2, respectively) to assess the effect of the anion's alkyl chain length. The wear reduction performance is tested with a cylinder‐on‐ring contact in a standardized Brugger tester, which is suitable to study boundary lubrication and to assess the antiwear ability of the IL/MXene lubricant blends. MXenes indicate an excellent dispersibility in both ILs over 24 h. It is found that, irrespective of the used IL, the addition of MXenes always increases the load‐carrying capacity. Particularly, significantly reduced wear and thus a high load‐carrying capacity are observed for the combination IL2/MXenes, which also outperform fully formulated commercially available lubricants such as turbine oils.
Incorporation of Heteroatomic Fe Activates Rapid Catalytic Behaviors of Co3O4 Hollow Nanoplates Toward Advanced Lithium–Sulfur Batteries
Authors: Liu Jiabing , Li Gaoran , Luo Dan , Li Jianhui , Zhang Xinyu , Li Qiang , Li Haipeng , Zhang Yongguang , Chen Zhongwei
Published: June 2023

Lithium–sulfur (Li–S) battery is a highly attractive energy storage system due to its high capacity and great affordability. However, the parasitic shuttle effect and sluggish redox kinetics are perplexing the fulfillment of efficient battery electrochemistry. To tackle these challenges, herein, a hierarchical and hollow nanoplate assembled by Fe‐doped Co3O4 nanosheets (Fe–Co3O4 HHNPs) is meticulously designed as an advanced sulfur nanoreactor. The interlaced nanosheets establish a robust and porous network for fast charge transfer and efficient active site exposure. More importantly, the heteroatomic Fe incorporation tailors the electronic structure via local structure distortion and electron redistribution, contributing to massive active sites that lower the energy barrier for sulfur conversions. The resulting sulfur adsorption and catalyzation endow the Li–S cells with minimum capacity decay of 0.08% per cycle over 500 cycles and decent rate performance up to 5 C. Moreover, a high areal capacity of 9.0 mAh cm−2 after 55 cycles is also achievable under raised sulfur loading of 11 mg cm−2 and limited electrolyte (E/S = 3.9 µL mg−1). This work provides an elaborate and instructive paradigm for designing catalytic nanoreactors toward superior Li–S electrochemistry.
Highly Tuneable Photochromic Sodalites for Dosimetry, Security Marking and Imaging
Authors: Byron Hannah Charlotte , Swain Claudia , Paturi Pyry , Colinet Pauline , Rullan Raphaël , Halava Vesa , Le Bahers Tangui , Lastusaari Mika
Published: June 2023

Photochromic sodalites are considered for a plethora of possible applications, such as UV indexing and X‐ray imaging, but for many of these the materials are yet to be optimized. UV indexing can be improved through incremental adjustment of the activation energy of coloration from 300 to 410 nm through replacement of sulfur with selenium. By combining this and other methods of tuning presented in the literature, the excitation threshold and photochromism color can be tuned independently of one another. The range of possible absorption maxima is expanded to 420–680 nm, or almost the entire visible spectrum. Mixing low‐cost and easy‐to‐synthesize sodalites further broadens the possible range of colors and facilitates development of a unique sodalite mix capable of quantifying the doses of two types of UV radiation simultaneously. Finally, the response to X‐rays of these highly tuned sodalites is investigated, and it is found that they can be sensitized to produce clear, high‐contrast X‐ray images at significantly lower doses of radiation than those required by classic photochromic sodalite, Na8(AlSiO4)6(Cl,S)2.
Smartly Engineered Casein Manganese Oxide Nanobiomaterials and Its Potential Therapeutic Angiogenesis Applications for Wound Healing and Limb Ischemia
Authors: Haque Shagufta , Kotcherlakota Rajesh , Bhamidipati Pranav , Muralidharan Kathirvel , Sreedhar Bojja , Amanchy Ramars , Patra Chitta Ranjan
Published: June 2023

Recent research offers several approaches for the advancement of manganese‐based nanomaterials for its therapeutic use. The present research paper reports the development of smartly engineered casein manganese oxide nanobiomaterials (CMnNP) using manganese chloride and casein under alkaline condition at room temperature. The CMnNP are systematically characterized by various analytical techniques. The biocompatibility of these nanomaterials is observed by in vitro cell viability and in vivo hemolysis assay. The nanomaterials (CMnNP) exhibit the pro‐angiogenic properties, established through various in vitro assays in endothelial cells and in vivo experiments. The interaction of manganese with different enzymes and angiogenic proteins is identified through in silico analysis that is further validated through in vitro western blot studies. This study also demonstrates the application of therapeutic angiogenesis of CMnNP for wound healing as well as hindlimb ischemia in C57BL/6J and BALB/c mouse model, respectively. The formation of redox signaling molecules (especially H2O2, O2˙−, and NO) in endothelial cells may be one of the plausible mechanisms for CMnNP‐mediated angiogenesis. Considering the results, the current study offers a nanomedical perspective for the therapy of various ischemic diseases as well as wound healing where angiogenesis involves is a crucial step.
Effect of Sodium Dodecyl Sulfate on Stability of MXene Aqueous Dispersion
Authors: Fan Baomin , Zhao Xiaoqi , Zhang Peng , Wei Yi , Qiao Ning , Yang Biao , Soomro Razium A. , Zhang Ran , Xu Bin
Published: June 2023

MXenes suffer from severe oxidation and progressive degradation in aqueous media due to its poor chemical stability. Herein, sodium dodecyl sulfate (SDS) is employed as an efficient protectant for long‐term storage of Ti3C2Tx‐MXene aqueous dispersion. Experimental data support SDS's capability to protect oxidation‐prone sites on Ti3C2Tx nanosheets, providing extended colloidal stability of up to 213 days. Concentration‐dependent anti‐oxidation effect articulates that 1.5 mg mL−1 is deemed as an ideal SDS dose for Ti3C2Tx to achieve optimal oxidation‐resistance in aqueous solution. Additionally, a chroma strategy is developed to instantly and precisely measure the oxidation degree of Ti3C2Tx. Adsorption‐driven anti‐oxidation efficacy of SDS is further confirmed by optimized conformations with interaction energies of SDS on termination‐free and surface‐defective Ti3C2Tx through multiscale simulations. This proposed route is a step forward in broadening the horizons of experimental and theoretical investigations of MXenes with promising implications for long‐term storage and reliable applications.
Stabilizing Aerodynamic Dampers for Cooperative Transport of a Suspended Payload with Aerial Robots
Authors: Dong Kaixu , Ding Runze , Bai Songnan , Cai Xinyu , Chirarattananon Pakpong
Published: June 2023

The current paper addresses the problem of stabilizing multiple aerial robots cooperatively transporting a cable‐suspended payload by an aeromechanic method. Instead of relying on global navigation satellite systems (GNSS) or vision and communication for agents to actively estimate and control the state of the multibody dynamics, lightweight air dampers to make the multiagent system inherently stable at its equilibrium state, permitting the robots to safely carry a load at a constant velocity are employed. This is achieved without additional state estimation or active correction. The proposed framework is proven stable and verified by simulations and extensive flight experiments. Lightweight mechanical dampers (under 7 g) are shown to be effective in attenuating undesired oscillations and overcoming disturbances. To this end, a team of four robots cooperatively transporting a payload over 20 m in open space is demonstrated, and three robots safely transporting a point‐mass payload over a distance of 45 m outdoors. The promising outcomes highlight the benefits of the passive strategy, which demands minimal hardware components and computation to realize the sophisticated aerial transport task.
Unique drought resistance strategies occur among monkeyflower populations spanning an aridity gradient
Authors: FitzPatrick Joshua A. , Doucet Braden I. , Holt Stacy D. , Patterson Courtney M. , Kooyers Nicholas J.
Published: June 2023

Premise

Annual plants often exhibit drought‐escape and avoidance strategies to cope with limited water availability. Determining the extent of variation and factors underlying the evolution of divergent strategies is necessary for determining population responses to more frequent and severe droughts.

Methods

We leveraged five Mimulus guttatus populations collected across an aridity gradient within manipulative drought and quantitative genetics experiments to examine constitutive and terminal‐drought induced responses in drought resistance traits.

Results

Populations varied considerably in drought‐escape‐ and drought‐avoidance‐associated traits. The most mesic population demonstrated a unique resource conservative strategy. Xeric populations exhibited extreme plasticity when exposed to terminal drought that included flowering earlier at shorter heights, increasing water‐use efficiency, and shifting C:N ratios. However, plasticity responses also differed between populations, with two populations slowing growth rates and flowering at earlier nodes and another population increasing growth rate. While nearly all traits were heritable, phenotypic correlations differed substantially between treatments and often, populations.

Conclusions

Our results suggest drought resistance strategies of populations may be finely adapted to local patterns of water availability. Substantial plastic responses suggest that xeric populations can already acclimate to drought through plasticity, but populations not frequently exposed to drought may be more vulnerable.
Cross Relaxation Channel Tailored Temperature Response in Er3+‐rich Upconversion Nanophosphor
Authors: Wu Kefan , Wang Enhui , Yuan Jun , Zuo Jing , Zhou Ding , Zhao Haifeng , Luo Yongshi , Zhang Ligong , Li Bin , Zhang Jiahua , Tu Langping , Zhang Hong
Published: June 2023

Recently high doping of lanthanide ions (till 100 %) is realized unprecedentedly in nanostructured upconversion (UC) phosphors. However, oddly enough, this significant breakthrough did not result in a corresponding UC enhancement at ambient temperature, which hinders the otherwise very interesting applications of these materials in various fields. In this work, taking the Er3+‐rich UC nanosystem as an example, we confirm unambiguously that the phonon‐assisted cross relaxation (CR) is the culprit. More importantly, combining the theoretical modeling and experiments, the precise roles of different CR channels on UC energy loss are quantitatively revealed. As a result, lowering the temperature can exponentially enhance the relevant UC luminescence by more than two orders of magnitude. Our comprehension will play an important role in promoting the UC performance and further application of high doping rare earth materials. As a proof of concept, an Er3+‐rich core/multi‐shell nanophosphor is exploited which demonstrates the great potential of our finding in the field of ultra‐sensitive temperature sensing.
Tandem Guest‐Host‐Receptor Recognitions Precisely Guide Ciprofloxacin to Eliminate Intracellular Staphylococcus aureus
Authors: Zhan Wenjun , Xu Lingling , Liu Zhiyu , Liu Xiaoyang , Gao Ge , Xia Tiantian , Cheng Xiaotong , Sun Xianbao , Wu Fu‐Gen , Yu Qian , Liang Gaolin
Published: June 2023

Staphylococcus aureus (S. aureus) is able to hide within host cells to escape immune clearance and antibiotic action, causing life‐threatening infections. To boost the therapeutic efficacy of antibiotics, new intracellular delivery approaches are urgently needed. Herein, by rational design of an adamantane (Ada)‐containing antibiotic‐peptide precursor Ada‐Gly‐Tyr‐Val‐Ala‐Asp‐Cys(StBu)‐Lys(Ciprofloxacin)‐CBT (Cip‐CBT‐Ada), we propose a strategy of tandem guest‐host‐receptor recognitions to precisely guide ciprofloxacin to eliminate intracellular S. aureus. Via guest‐host recognition, Cip‐CBT‐Ada is decorated with a β‐cyclodextrin‐heptamannoside (CD‐M) derivative to yield Cip‐CBT‐Ada/CD‐M, which is able to target mannose receptor‐overexpressing macrophages via multivalent ligand‐receptor recognition. After uptake, Cip‐CBT‐Ada/CD‐M undergoes caspase‐1 (an overexpressed enzyme during S. aureus infection)‐initiated CBT‐Cys click reaction to self‐assemble into ciprofloxacin nanoparticle Nano‐Cip. In vitro and in vivo experiments demonstrate that, compared with ciprofloxacin or Cip‐CBT‐Ada, Cip‐CBT‐Ada/CD‐M shows superior intracellular bacteria elimination and inflammation alleviation efficiency in S. aureus‐infected RAW264.7 cells and mouse infection models, respectively. This work provides a supramolecular platform of tandem guest‐host‐receptor recognitions to precisely guide antibiotics to eliminate intracellular S. aureus infection efficiently.
Exploring changes in family functioning when a child participates in a School‐Based Filial Therapy program
Authors: Cooper Jane , Yu Mong‐lin , MacKay Linda , Brown Ted
Published: June 2023

Child focus is a central construct within Bowen family systems theory (Bowen theory). A clinical implication is that mental health treatment focusing on a child may unwittingly reinforce the operation of child‐focused processes, which undermine rather than enhance child well‐being. The concept of child focus in Bowen theory presents significant implications for professionals working in school settings and in fields such as children's mental health, which are inherently child‐focused. Bowen theory is the guiding theoretical framework for School‐Based Filial Therapy (SBFT). SBFT is a play therapy intervention that was initially established in remote and outer‐regional New South Wales, Australia in response to the low availability of children's mental health services and the significant barriers associated with caregiver engagement in children's mental health treatment. It involves trained school personnel facilitating therapeutic play sessions with children experiencing emotional–behavioural problems. The intervention occurs on school grounds, during school hours, and children's family members do not participate in the intervention. This mixed‐methods study examines the impact of children's participation in SBFT upon family functioning. Interviews with caregivers (n = 10) of children who participated in 10 SBFT sessions were analysed using content analysis. Quantitative data were collected using the Differentiation of Self Inventory – Short Form and Visual Analogue Scale – Family Functioning. A Wilcoxon signed rank test was used to analyse the pre‐ and post‐data. Qualitative outcomes indicated changes in the categories of child functioning, caregiver functioning, and extended family functioning, whilst child‐focused processes remained dominant but changed in intensity and valence following SBFT.
Use of diformyl‐triazolo Schiff base for Zn2+ sensing and intracellular live cell imaging
Authors: Maity Mukul Bikash , Bhunia Suprava , Patra Arka , Sahoo Panchanan , Mishra Snehasis , Sinha Chittaranjan
Published: June 2023

A diformylphenol Schiff base of triazole‐amine, 4‐methyl‐2, 6‐bis‐[(1H‐[1,2,4] triazol‐3‐ylimino)‐methyl]‐phenol (PTR) has been synthesised and characterised by spectroscopic data (ESI‐MS, UV‐vis, FT‐IR, NMR spectra). The probe, PTR, emits at 610 nm upon excitation at 380 nm and the emission is strongly intensified on interacting with Zn2+ ion in DMSO‐water (99:1, v/v; HEPES buffer, pH, 7.2) solution even in the presence of 15 other cations (Cu2+, Mn2+, Co2+, Ni2+, Pd2+, Cd2+, Pb2+, Hg2+, Fe3+, Cr3+, Al3+, Na+, K+, Ba2+, Ca2+) and the emission band has been shifted to 530 nm. The limit of detection of Zn2+, 0.30 μM is much lower than WHO recommended value (76 μM). The binding constant (Kd) is 4.2585 × 104 M−1. Selective and sensitive chemosensing behaviour of PTR to Zn2+ has been explained by switching off ESIPT quenching of the keto‐enol tautomerisation of the probe along with the chelation enhancement of fluorescence (CHEF) by binding with Zn2+. The Job's plot and NMR titration have been extended to measure the 1:1 M composition [PTR + Zn2+]. The energy calculation by the DFT computation of keto and enol isomers supports easy tautomerisation and helps ESIPT quenching by proton transfer. Intracellular Zn2+ ions in living cells of HEK293 (PBS: phosphate buffer saline; pH, 7.2) have also been identified by the probe, PTR, using fluorescence microscopic imaging technique.
Synthesis, electrochemistry, and in vitro antileishmanial efficacy of novel ferrocenylazines
Authors: Möller Jennica , Kannigadu Christina , Aucamp Janine , Joseph Moegamat C. , Swarts Andrew J. , N'Da David D.
Published: June 2023

Leishmaniasis is a zoonotic disease prevalent in 83–92 countries. This disease's current treatments are unsatisfactory because of a variety of shortcomings, including serious toxicity, variable efficacy, painful administration, and the occurrence of parasite resistance to these antileishmanial agents. The abovementioned limitations have urged the development of novel, reliable, and affordable agents to treat leishmaniasis. Ferrocenylazine derivatives were therefore synthesized for activity screening against Leishmania major and Leishmania donovani cell cultures. This emphasizes the urgent need for new effective antileishmanial agents. In search for such therapeutics, we synthesized and evaluated in vitro the antileishmanial activity of a series of azine derivatives based on the organometallic compound ferrocene. Two ferrocenylaldazines, 2l and 2q, were uncovered as mammalian cell nontoxic antileishmanial early leads, expressing submicromolar activity with IC50 values of 0.78 ± 0.03 and 0.46 ± 0.03 μM, respectively, against amastigote of L. donovani. Ferrocenylazines may therefore act as potential new antileishmanial agents, and the next objective will be the identification of the involved biological targets.
Excellent hydrophobic, superior ozone and UV resistant, and high thermal stable films from bio‐based natural rubber latex via fluorinating under mild conditions
Authors: Cheng Shihong , Liu Huan , Li Songyang , Cai Jiajun , Liao Shuangquan , Zhao Fuchun
Published: June 2023

As a renewable and widely applied bio‐based material, the relatively weak resistance of natural rubber (NR) resulting from the inherent unsaturated structure to the harsh environments limits their further applications in some special areas. Thus, the fluorinated natural rubber (FNR) latex was prepared with fluorinated acrylate as the monomer in aqueous emulsion system at ambient temperature. The fluorinating reaction, the structure and morphology of NR latex were examined. It was demonstrated that as the intrinsic surface layer of NR latex particles, the non‐rubber component hindered the penetrating of fluorinated monomer or initiator radicals into the inner NR Latex particles and reduce the grafting reactivity. The fluorination renders the resultant FNR latex film strong hydrophobicity and superior environmental resistance to UV, ozone, and heat. The defective time of the FNR latex film improved 65 times as long as the net NR latex film via ozone aging. The thermal decomposition temperature increased by 37.0°C compared with net NR latex film. This work provides a facile way for preparation of FNR with excellent stability under extreme environments such as high ozone concentration, high UV intensity and high temperature.
Uncovering the adult morphology of the forearm bones from the Sima de los Huesos Site in Atapuerca (Spain), with comments on biomechanical features
Authors: Rodríguez Laura , García‐González Rebeca , Arsuaga Juan Luis , Carretero José‐Miguel
Published: June 2023

The forearm skeleton is composed of two bones: the radius and the ulna. This is closely related to manipulative movements. The ulna is part of the elbow joint, whereas the radius and ulna together with the scaphoid and lunate bones, form the wrist joints. Thus, morphofunctional analysis of the adult Sima de los Huesos (SH) forearm bones, provides clues about manipulative activities in one Pleistocene population. From 1976 to the present, over 7000 human fossils have been recovered from the SH site. The radial sample comprised 98 labeled fragments, of which 49 belonged to adult individuals, representing at least 7 individuals. The ulnar sample included 31 labeled adult fossils representing at least nine individuals. In this study, we describe the SH radii and ulnae and analyze their functional implications for manipulative and forearm movements. We confirmed that the SH radii are long and curved, with variations in robusticity and radial tuberosity orientation. The SH ulnae are characterized by an anteriorly oriented trochlear notch, a massive olecranon process, an obliquely oriented radial notch, a blunt and short supinator crest, a gracile and curved diaphysis, and a round and anteriorly oriented pronator crests. In general, they exhibit Neanderthal morphology. The SH collection provides a unique opportunity to conduct morphological analyses of these bones in the Middle Pleistocene population.
Multitargeting in cardioprotection: An example of biaromatic compounds
Authors: Mokrov Grigory V.
Published: June 2023

A multitarget drug design approach is actively developing in modern medicinal chemistry and pharmacology, especially with regard to multifactorial diseases such as cardiovascular diseases, cancer, and neurodegenerative diseases. A detailed study of many well‐known drugs developed within the single‐target approach also often reveals additional mechanisms of their real pharmacological action. One of the multitarget drug design approaches can be the identification of the basic pharmacophore models corresponding to a wide range of the required target ligands. Among such models in the group of cardioprotectors is the linked biaromatic system. This review develops the concept of a “basic pharmacophore” using the biaromatic pharmacophore of cardioprotectors as an example. It presents an analysis of possible biological targets for compounds corresponding to the biaromatic pharmacophore and an analysis of the spectrum of biological targets for the five most known and most studied cardioprotective drugs corresponding to this model, and their involvement in the biological effects of these drugs.
Charging management and pricing strategy of electric vehicle charging station based on mean field game theory
Authors: Lin Runzi , Chu Hongqing , Gao Jinwu , Chen Hong
Published: June 2023

As an intermediary between the power grid and the electric vehicles (EVs) in the charging station, the charging pile promotes the exchange of electric energy between the power grid and EV group and also brings benefits to the charging station. It is difficult to accurately analyze the detailed energy trading behavior of a large number of charging piles with the power grid and EV group. Based on the theoretical framework of mean field game (MFG), this paper considers the battery degradation and charging efficiency taking into account the charging demand of EVs, the charging control problem of energy storage charging piles is proposed to achieve the goal of minimizing the cost of the charging station. In addition to modeling the interaction between the charging station and power grid and EVs as a finite‐time dynamic game problem, optimal decentralized energy scheduling control strategies are formulated for charging piles, and by introducing the mean field term, the optimal pricing strategy for power trading between the charging station and EVs is obtained under the mean field equilibrium condition. An iterative algorithm is proposed to solve the charging control problem, and the rationality of the problem and the effectiveness of the algorithm are verified by numerical simulation.
Efficient conversion of glucosamine and N‐acetyl‐glucosamine to 5‐hydroxymethylfurfural and levulinic acid
Authors: Jeong Gwi‐Taek
Published: June 2023

To valorize crustacean shells, an aquatic organism‐derived food waste, this study was conducted to synthesize 5‐hydroxymethylfurfural (5‐HMF) and levulinic acid (LA) from d‐glucosamine (GlcN) and N‐acetyl‐d‐glucosamine (GlcNAc) using a Lewis acid (ZrCl4) as a catalyst. The Box–Behnken statistical approach was used to optimize the reaction conditions and to analyze the reciprocal relationships between reaction parameters. In the GlcN conversion, the highest LA yield of 38.4% was obtained under a condition with 200 °C for 25 min with 0.35 M GlcN and 25 mol% catalyst/substrate. However, in GlcNAc conversion, the highest 5‐HMF yield of 9.75% was obtained at 175 °C for 20 min with 0.2 mol L−1 GlcNAc and 15 mol% catalyst/substrate. Under the same reaction conditions, a higher yield of LA was obtained from GlcN compared with GlcNAc. It seems that GlcN can be transformed into 5‐HMF and then further rehydrated to LA more readily than GlcNAc. These findings suggest that GlcN and GlcNAc derived from crustacean shells may be an accessible feedstock for the synthesis of valuable chemical compounds.
Coming full circle: The potential utility of real‐world evidence to discern predictions from a physiologically based pharmacokinetic model
Authors: Grillo Joseph A. , McNair Douglas , Zhao Ping
Published: June 2023

Today real word data (RWD) are playing a greater role in informing health care decisions. A physiologically based pharmacokinetic model (PBPK) and observed exposure–risk relationship predicted an increased bleeding risk induced by rivaroxaban (RXB) in patients with mild to moderate chronic kidney disease (CKD) taking concomitant medications that are combined Pgp‐CYP3A inhibitors. In this commentary, we explore the potential use of RWD to assess the clinical consequence of this complex drug–drug interaction predicted from PBPK. This is a retrospective, case control, pilot study using a RWD dataset of 896,728 patients with mild to moderate chronic kidney disease and rivaroxaban use that was refined based upon combined Pgp‐CYP3A inhibitor exposure and report of drug‐induced bleeding (DIB). The odds ratio of patients with mild to moderate chronic kidney disease taking rivaroxaban with or without concurrent Pgp‐CYP3A inhibitor use having a DIB was calculated. The odds ratio for DIB was 2.04 (CI95 1.82, 2.3; p < 0.001) suggesting an approximate doubling of bleeding risk which is consistent with the rivaroxaban exposure changes predicted by the published PBPK model and observed exposure–risk relationship. This exploratory analysis demonstrated the potential utility of RWD to assess model‐based predictions as part of a drugs life cycle management.
PAQR proteins and the evolution of a superpower: Eating all kinds of fats
Authors: Pilon Marc , Ruiz Mario
Published: June 2023

Recently published work showed that members of the PAQR protein family are activated by cell membrane rigidity and contribute to our ability to eat a wide variety of diets. Cell membranes are primarily composed of phospholipids containing dietarily obtained fatty acids, which poses a challenge to membrane properties because diets can vary greatly in their fatty acid composition and could impart opposite properties to the cellular membranes. In particular, saturated fatty acids (SFAs) can pack tightly and form rigid membranes (like butter at room temperature) while unsaturated fatty acids (UFAs) form more fluid membranes (like vegetable oils). Proteins of the PAQR protein family, characterized by the presence of seven transmembrane domains and a cytosolic N‐terminus, contribute to membrane homeostasis in bacteria, yeasts, and animals. These proteins respond to membrane rigidity by stimulating fatty acid desaturation and incorporation of UFAs into phospholipids and explain the ability of animals to thrive on diets with widely varied fat composition. Also see the video abstract here: https://youtu.be/6ckcvaDdbQg
Burden of autism spectrum disorders in North Africa and Middle East from 1990 to 2019: A systematic analysis for the Global Burden of Disease Study 2019
Authors: Ebrahimi Meimand Sepideh , Amiri Zahra , Shobeiri Parnian , Malekpour Mohammad‐Reza , Saeedi Moghaddam Sahar , Ghanbari Ali , Tehrani Yeganeh Sharifnejad , Shokri Varniab Zahra , Pourabhari Langroudi Ashkan , Sohrabi Hanye , Foroutan Mehr Elmira , Rezaei Negar , Moradi‐Lakeh Maziar , H. Mokdad Ali , Larijani Bagher
Published: June 2023

Introduction

Autism spectrum disorders (ASD) encompass a range of neurodevelopmental disorders that affect the patient's communication and behavior. There are some reports about the increasing prevalence of ASD in recent decades, mostly due to the improvement in diagnosis and screening status. Few studies suggested a lower prevalence of ASD in North Africa and Middle East compared to more developed regions. The aim of this study is to provide a comprehensive outlook of ASD in the region.

Methods

We used Global Burden of Disease (GBD) data from 1990 to 2019 in North Africa and Middle East, which is one of the seven super regions of the GBD categorization. In this study, we reported the epidemiologic indices, including prevalence, incidence, and years lived with disability (YLDs) for ASD in the 21 countries of the super region. We also compared these indices between the countries based on their sociodemographic index (SDI) which was calculated according to income per capita, mean education, and fertility rate.

Results

Age‐standardized prevalence rate (ASPR) of ASD in the region is 304.4 (95% uncertainty interval 251.2–366.1) per 100,000 in 2019 with less than one percentage change since 1990. Age‐standardized YLDs and incidence rates were 46.4 (30.4–67.5) and 7.7 (6.3–9.3) per 100,000 in 2019. The ASPR was 2.9 times greater in males compared to females in 2019. The highest age‐standardized prevalence, incidence, and YLD rates among the countries were seen in Iran in 2019 (370.3, 9.3, and 56.4 per 100,000, respectively). High SDI countries had higher age‐standardized YLDs rates compared to the other countries of the region.

Conclusion

In conclusion, the trends of age‐standardized epidemiologic indices remained approximately steady through the years 1990–2019 in the region. Though, there was a wide discrepancy between the countries of the region. The difference of YLDs among the countries of this region is related to the SDI of the countries. Monetary and public awareness status are the SDI factors that may affect the quality of life of ASD patients in the region. This study provides valuable information for governments and health systems to implement policies for maintaining the improving trend, achieving more timely diagnosis, and bettering the supportive actions in this region.
Market structure, ESG performance, and corporate efficiency: Insights from Brazilian publicly traded companies
Authors: Moskovics Pedro , Wanke Peter , Tan Yong , Gerged Ali Meftah
Published: June 2023

Using a sample of Brazilian listed companies, our study investigates the directional cause–effect relationship between market structure, ESG performance, and firm efficiency under a Stochastic Structural Relationship Programming (SSRP) model. Our empirical evidence is threefold. First, our findings indicate that firms with better environmental performance are more efficient, whereas lower ESG performance and poorer corporate governance practices are associated with a higher level of efficiency. Second, our study suggests that market structure measures (i.e., competition, concentration, and market power) have heterogeneous impacts on various ESG indexes. Specifically, higher market competition is associated with a lower concentration, better ESG performance and environmental performance, but worse corporate governance performance, although market power can only enhance the environmental and governance performance of firms. Third, the market structure proxies employed in this study are significantly attributed to firm efficiency. Our findings provide practical implications for various stakeholders and suggest avenues for future studies that can build on our evidence.
Design, Synthesis, Molecular Docking, and Molecular Dynamics Simulation Studies of Novel 3‐Hydroxypyridine‐4‐one Derivatives as Potential Acetylcholinesterase Inhibitors
Authors: Asgarshamsi Mohammad Hossein , Fassihi Afshin , Dehkordi Mehrdad Mohammadpour
Published: June 2023

Researchers have focused on inhibiting acetylcholinesterase for Alzheimer's disease treatment. In this study, some novel AChE inhibitors were synthesized using hydroxypyridin‐4‐one plus benzylpiperidine scaffolds which were evaluated using Ellman's method. Accordingly, ((1‐(4‐methoxyphenethyl)piperidin‐4‐yl)amino)methyl)‐5‐hydroxy‐1‐methylpyridin‐4(1H)‐one (VIId) showed weaker but promising AChE inhibition compared to donepezil (IC50=143.090 nM). The average RMSD values of VIId was found to be 2.25 indicated less structural changes in the active site residues. The phenyl group of the phenyl‐ethyl‐N‐piperidine moiety of VIId formed hydrophobic interactions with Trp285 and Tyr340. There was a π‐cation interaction between nitrogen atom of piperidine ring and Phe294. Another π‐cation interaction was found between type 2 amine of linker and Trp85. Piperidine ring interacted with Tyr336, Tyr123, and Phe337 through hydrophobic interactions. Indeed, the VIId was predicted to be absorbed across the gastrointestinal tract, though it may be pumped out by P‐gp. Indeed, VIId can permeate through the blood brain barrier. MD simulation studies revealed that benzyloxy moiety plays a role similar to benzylpiperidine moiety of donepezil in binding to the active site residues. Also, carbonyl group functioned similar to indanone ketone group. Overall; further research on VIId may lead to introduction of a novel class of AChE inhibitors.
Possibility to Apply Strontium Aluminate to Produce Light‐Emitting Plants: Efficiency and Safety
Authors: Kanjanapokin Chutipa , Thiravetyan Paitip , Krobthong Sucheewin , Aonbangkhen Chanat , Yingchutrakul Yodying , Kittipornkul Piyatida , Treesubsuntorn Chairat
Published: June 2023

Light‐emitting plants (LEPs) provides light in areas without electricity. The phosphorescent compound was used as a lighting material for LEP development. However, using the phosphorescent compound for LEPs development required optimization and phytotoxicity evaluation. Strontium aluminate (SrAl2O4) is a phosphorescent compound that can glow for a long time and is easily recharged by visible light. In this study, using SrAl2O4 to develop LEPs was evaluated. Additionally, plant stress under SrAl2O4 was investigated. Metabolomic analysis can explain the possible mechanism of plants’ stress under SrAl2O4. After, injecting 3 mL of 5 % (w/v) SrAl2O4 products 1, 2, and 3 into the stem of Ipomoea aquatica, the result showed that SrAl2O4 products 2 and 3 caused oxidative stress. The metabolomic analysis also indicated that I. aquatica responded to SrAl2O4 product 1 by increasing pipecolic acid and salicylic acid, while I. aquatica injected with SrAl2O4 products 2 and 3 showed a decrease in salicylic acid around 0.005 and 0.061‐fold, respectively, compared to control plants. and an excess accumulation of MDA around 10.00–12.00 μmol g−1 FW. A 15 % concentration of SrAl2O4 can be used for LEPs development, enabling photoemission 18‐fold for 50 min. SrAl2O4 product 1 has the potential to be a material for LEPs.
Exploring the Potential of Metal‐Based Candidate Drugs as Modulators of the Cytoskeleton
Authors: Borutzki Yasmin , Skos Lukas , Gerner Christopher , Meier‐Menches Samuel M.
Published: June 2023

During recent years, accumulating evidence suggested that metal‐based candidate drugs are promising modulators of cytoskeletal and cytoskeleton‐associated proteins. This was substantiated by the identification and validation of actin, vimentin and plectin as targets of distinct ruthenium(II)‐ and platinum(II)‐based modulators. Despite this, structural information about molecular interaction is scarcely available. Here, we compile the scattered reports about metal‐based candidate molecules that influence the cytoskeleton, its associated proteins and explore their potential to interfere in cancer‐related processes, including proliferation, invasion and the epithelial‐to‐mesenchymal transition. Advances in this field depend crucially on determining binding sites and on gaining comprehensive insight into molecular drug‐target interactions. These are key steps towards establishing yet elusive structure‐activity relationships.
Deep electron cloud‐activity and field‐activity relationships
Authors: Xu Lu , Yang Qin
Published: June 2023

Chemists have been pursuing general mathematical laws to explain and predict molecular properties for a long time. However, most of the traditional quantitative structure‐activity relationship (QSAR) models have limited application domains; for example, they tend to have poor generalization performance when applied to molecules with parent structures different from those of the trained molecules. This paper attempts to develop a new QSAR method that is theoretically possible to predict various properties of molecules with diverse structures. The proposed deep electron cloud‐activity relationships (DECAR) and deep field‐activity relationships (DFAR) methods consist of three essentials: (1) a large number of molecule entities with activity data as training objects and responses; (2) three‐dimensional electron cloud density (ECD) or related field data by the accurate density functional theory methods as input descriptors; and (3) a deep learning model that is sufficiently flexible and powerful to learn the large data described above. DECAR and DFAR are used to distinguish 977 sweet and 1965 non‐sweet molecules (with 6‐fold data augmentation), and the classification performance is demonstrated to be significantly better than the traditional least squares support vector machine (LS‐SVM) models using traditional descriptors. DECAR and DFAR would provide a possible way to establish a widely applicable, cumulative, and shareable artificial intelligence‐driven QSAR system. They are likely to promote the development of an interactive platform to collect and share the accurate ECD and field data of millions of molecules with annotated activities. With enough input data, we envision the appearance of several deep networks trained for various molecular activities. Finally, we could anticipate a single DECAR or DFAR network to learn and infer various properties of interest for chemical molecules, which will become an open and shared learning and inference tool for chemists.
Evaluation of a handheld NIRS instrument for determining haylage dry matter
Authors: Cherney J. H. , Cherney D. J. R. , Digman M. F.
Published: June 2023

Accurate forage dry matter (DM) concentration estimation is essential for maximizing animal performance and minimizing feed costs. One possible method of estimating DM for rebalancing rations daily involves the use of hand‐held near infrared reflectance spectrometer instruments. The SCiO Cup is one of the hand‐held instruments that could be used to estimate forage DM, but a thorough evaluation of its effectiveness has not been conducted. Haylage samples (n = 600) from 143 bunker silos were collected across New York State over three years, and vacuum packed for eventual analysis using a SCiO Cup. Samples ranged from pure alfalfa (Medicago L.) to pure grass but were mostly from mixed species. All but one sample received a DM value estimated from several available calibrations pre‐loaded in the device. Sixty samples (representing 10% of the sample population) were too wet or dry to generate a result using the mixed silage calibration. For the remaining 90% of samples, SCiO Cup DM estimates were within 3.22%units of oven DM 80% of the time. Precision of the instrument evaluated with multiple scanning of samples using the mixed silage calibration was very good, with the average standard deviation of three values of 0.40 (n = 200). The mixed silage calibration was more effective for predicting DM of this set of haylages than either legume or grass silage calibrations.
The Role of Crystalline Intermediates in Mechanochemical Cyclorhodation Reactions Elucidated by in‐Situ X‐ray Powder Diffraction and Computation
Authors: Hernández José G. , Ardila‐Fierro Karen J. , Gómez Sara , Stolar Tomislav , Rubčić Mirta , Topić Edi , Hadad Cacier Z. , Restrepo Albeiro
Published: June 2023

The occurrence of crystalline intermediates in mechanochemical reactions might be more widespread than previously assumed. For example, a recent study involving the acetate‐assisted C−H activation of N−Heterocycles with [Cp*RhCl2]2 by ball milling revealed the formation of transient cocrystals between the reagents prior to the C−H activation step. However, such crystalline intermediates were only observed through stepwise intervallic ex‐situ analysis, and their exact role in the C−H activation process remained unclear. In this study, we monitored the formation of discrete, stoichiometric cocrystals between benzo[h]quinoline and [Cp*RhCl2]2 by ball milling using in‐situ synchrotron X‐ray powder diffraction. This continuous analysis revealed an initial cocrystal that transformed into a second crystalline form. Computational studies showed that differences in noncovalent interactions made the [Cp*RhCl2]2 unit in the later‐appearing cocrystal more reactive towards NaOAc. This demonstrated the advantage of cocrystal formation before the acetate‐assisted metalation–deprotonation step, and how the net cooperative action of weak interactions between the reagents in mechanochemical experiments can lead to stable supramolecular assemblies, which can enhance substrate activation under ball‐milling conditions. This could explain the superiority of some mechanochemical reactions, such as acetate‐assisted C−H activation, compared to their solution‐based counterparts.