bluuebunny/crossref_metadata_2025_split huggingface dataset:
Two ionic oxo‐vanadate and dioxo‐molybdate complexes of dinitro‐aroylhydrazone derivative: Effective catalysts for epoxidation reactions, biological activity, ctDNA binding, density functional theory, andin silicoinvestigations
Authors: Adam Mohamed Shaker S. , Shaaban Saad , El‐Metwaly Nashwa M. 
Published: May 2022

To meet the ecological demand for synthesis of ecofriendly metalated organic compounds, two new green dinitro‐aroylhydrazone derivatives (HLZNa) were used for the synthesis of vanadate(IV) andcis‐molybdate(VI) complexes (VOLZNa and MoO2LZNa). TheN,O‐bidentate ligand and its M‐pincer chelates were characterized using various spectroscopic tools. Infrared spectra exhibited a high shift of the CH=N band with the disappearance of the O–H band of HLZNa after its coordination with V4+and Mo6+in VOLZNa and MoO2LZNa, respectively.1H NMR spectra supported this observation for HLZNa compared with that of MoO2LZNa for the spectral signal of CH=N and O–H groups. In the UV–Vis. spectra, VOLZNa showed an additional spectral band at 741 nm for the d → d transition, which accomplished such complexation. Catalytically, VOLZNa exhibited slightly more catalytic action, with 92% yield after 2 h, compared with the MoO2LZNa catalyst (4 h with 92% yield) in the oxygenation of 1,2‐cyclooctene, that is, the epoxidation, at 90 °C. A strong reversible electrochemical behavior of VOLZNa (V4+/V5+redox couple) enhanced the catalytic action of VOLZNa over MoO2LZNa, which is supported by spectroscopic analysis. The biological behavior of HLZNa, VOLZNa, and MoO2LZNa was examined through their binding ability to ctDNA via UV–Vis. spectroscopy and hydrodynamic measurements. Spectroscopically, the derived binding constant of VOLZNa and MoO2LZNa (Kb = 4.45 and 5.01 × 108 mol−1 dm3, respectively) was higher than that of the free ligand (HLZNa, 2.88 × 108 mol−1 dm3), which is attributed to their reactivity toward ctDNA. Also, the Gibbs free energy values ( ) for such an interaction illustrated their high potential against ctDNA over their ligand (−31.14, −32.22, and −32.52 kJ/mol for HLZNa, VOLZNa, and MoO2LZNa, respectively). The metal ions (V4+and Mo6+) in VOLZNa and MoO2LZNa, respectively, improved their antioxidant, antimicrobial, and antitumor activities over the free ligand. The structures of the current compounds were further elucidated using the DFT/B3LYP method, which confirmed the mode of bonding depending on the distribution of the coordinating functional groups. Some physical parameters were estimated to evaluate the probability of these compounds' reactivity biologically and catalytically. The catalytic role of the MoO2LZNa complex was confirmed computationally. Thein vitroobtains regarding the antimicrobial activity of the M‐chelates were tested usingin silicoapproaches. The outcomes reflected the high conformity of VOLZNa as an effective antimicrobial reagent.
Surface engineering of Si wafers with tunable surface morphology and stiffness via visible light induced thiol‐ene click polymerization with 4‐(N,N‐diphenylamino)benzaldehyde as an organocatalyst
Authors: Wang Yiran , Liao Qingyu , Fan Yuqing , Chen Dong , Ma Yuhong , Zhao Changwen , Yang Wantai 
Published: May 2022

AbstractA facile strategy is developed to fabricate a two‐layer grafted polymer coatings on silicon wafers, specifically soft crosslinked polythioether as middle damping layer and stiff poly(methyl methacrylate) (PMMA) as top protecting layer. At first, a highly crosslinked polythioether layer was constructed on the surface of the silicon wafer with tunable thickness and smooth morphology with trimethylolpropane tris(2‐mercaptoacetate) and pentaerythritol triallyl ether as monomers and 4‐(N,N‐diphenyl‐amino)benzaldehyde as an organocatalyst. The Young's modulus of the grafted crosslinked polythioether layer is about 300–400 MPa and the roughness is about 11.3 nm measured by atomic force microscope. There are about 9000 ea reactive –SH in a cuboid cell with 1 nm2 base area and 7–14 μm height in the grafted crosslinked polythiolether layer. Then, a flatten PMMA coating layer with Young's modulus as high as ~2.4 GPa was grafted from/onto the surface of the crosslinked polythiolether with surface –SH groups as initiating or chain transfer sites.
Role of Rim Functions in Recognition and Selectivity of Small‐Molecule Guests in Water‐Soluble Cavitand Hosts
Authors: Tang Min‐Min , Kanagaraj Kuppusamy , Rebek Julius , Yu Yang 
Published: May 2022

AbstractGroups on the upper rim of cavitands can play major roles in the recognition of small molecules. Water‐soluble deep cavitands 1, 2 or 3 bearing the walls upper rim of imidazole, urea, and methyl urea, respectively, were synthesized and characterized as hosts of small‐molecule guests. The vase forms of 1 or 2 are stabilized through H‐bonding to solvent water molecules between adjacent walls. Various small alkyl organic molecules – alcohols, halides, cycloalkane derivatives and heterocycles – are efficiently bound in 1. For n‐alcohols (C5 to C12), the −OH end is fixed at the upper rim and the alkyl parts are in the hydrophobic cavity. The longer alcohol guests (C7–C12) show coiling. Cycloalkane guests rotate rapidly on all 3 axes within the host cavity, while heterocycles show orientations placing their heteroatoms near the cavitand rim. Competition studies between alkyl chlorides, bromides and iodides showed preference for binding of iodides in 1. Competition between cavitands for hexyl halide guests halide showed the order 2>1>3.
Broadcast control of radar surveillance systems for unexpected drones
Authors: Fujishima Yasuo , Azuma Shun‐ichi 
Published: May 2022

SummaryIn this paper, we propose a new antidrone surveillance system with multiple vehicles and bistatic radars whose antennas are mounted in each vehicle. The proposed system is based on the broadcast control technique recently proposed. We show that our method provides the optimal formation in terms of the received signal level of echoes from the drone intruders, without the information about the relation among the signal level, the locations of vehicles, and the locations of intruders. The proposed system is demonstrated by numerical simulation.
Associations between sleep problems and domains relevant to daytime functioning and clinical symptomatology in autism: A meta‐analysis
Authors: Han Gloria T. , Trevisan Dominic A. , Abel Emily A. , Cummings Elise M. , Carlos Carter , Bagdasarov Armen , Kala Shashwat , Parker Termara , Canapari Craig , McPartland James C. 
Published: May 2022

AbstractAutistic individuals experience significantly higher rates of sleep problems compared to the general population, which negatively impacts various aspects of daytime functioning. The strength of associations across domains of functioning has not yet been summarized across studies. The present meta‐analysis examined the strength of associations between sleep problems and various domains of daytime functioning in autistic individuals. Searches were conducted in EMBASE, PubMed, Web of Science, and Google Scholar through May 2020. Inclusion criteria were: an index of sleep disturbance in individuals diagnosed with autism spectrum disorder (ASD); data collected prior to any sleep‐related intervention; statistical data indicating relations between sleep problems and outcomes relevant to behavior, cognition, and physical or mental health. Exclusion criteria were: statistics characterizing the relationship between sleep disturbance and outcome variables that partialled out covariates; studies examining correlations between different measures of sleep disturbance. Participants totaled 15,074 from 49 published articles and 51 samples, yielding 209 effect sizes. Sleep problems were significantly associated with more clinical symptomatology and worse daytime functioning. Subgroup analyses demonstrated that sleep problems were most strongly associated with internalizing and externalizing symptoms and executive functioning, followed by core autism symptoms, family factors, and adaptive functioning. Findings highlight the far‐reaching consequences of sleep problems on daytime functioning for autistic individuals and support the continued prioritization of sleep as a target for intervention through integrated care models to improve wellbeing.Lay SummaryAutistic individuals experience higher rates of sleep problems, such as difficulty falling asleep and staying asleep, compared to the general population. We quantitatively summarized the literature about how sleep problems are related to different aspects of daytime functioning to identify areas that may be most affected by sleep. Sleep problems were related to all areas assessed, with the strongest associations for mood and anxiety symptoms. We recommend prioritizing sleep health in autistic individuals to improve wellbeing and quality of life.
Overexpression of the key genes in the biosynthetic pathways of lipid A and peptidoglycan in Escherichia coli
Authors: Guo Yong , Ji Fan , Qiao Jun , Dong Xiaofei , Wu Yuanming , Wang Xiaoyuan 
Published: May 2022

AbstractGram‐negative bacterium Escherichia coli has a tripartite cell envelope with a cytoplasmic membrane, a peptidoglycan layer, and an asymmetric outer membrane containing lipopolysaccharide in its outer leaflet. The biogenesis of peptidoglycan and lipopolysaccharide shares the same substrate UDP‐GlcNAc. From UDP‐GlcNAc, MurA catalyzes the first reaction for peptidoglycan biosynthesis, while LpxA catalyzes the first reaction for lipopolysaccharide biosynthesis. This study demonstrates that murA overexpression in E. coli MG1655 inhibited the cell growth and increased the cell length, whereas lpxA overexpression in MG1655 neither inhibited the cell growth nor increased the cell length. Further study showed that individual overexpression of the other eight genes encoding the enzymes to catalyze the initial reactions in the biosynthetic pathway of lipopolysaccharide did not inhibit the cell growth. When MG1655/pBad‐lpxA, MG1655/pBad‐lpxD, and MG1655/pBad‐lpxH were transformed with pFW01‐thrA*BC‐rhtC that contains the key genes for L‐threonine biosynthesis and transport, the L‐threonine production was increased. The L‐threonine production in MG1655/pFW01‐thrA*BC‐rhtC/pBad‐lpxH increased 46.1% as compared to the control MG1655/pFW01‐thrA*BC‐rhtC/pBad.
Molecular dynamics study of H4TTP crystal morphology
Authors: Chen Jing , Li Jun , Li Yongxiang , Liu Qiao'e , Zhang Xuan , Ruan Jian , Wang Xiaojun , Liu Wendong , Kim Chan Kyung 
Published: May 2022

AbstractTo understand the role of dimethyl sulfoxide (DMSO) on the crystal growth morphology of 2,3,5,6‐tetra(1H‐tetrazol‐5‐yl)pyrazine (H4TTP), the vacuum morphology of H4TTP crystal was predicted by the Bravais–Friedel–Donnay–Harker (BFDH) and the attachment energy (AE) models. The growth morphology of H4TTP in DMSO solvent was predicted using a modified AE model. The results show that the main growth surfaces of H4TTP in vacuum are (1 0 0), (0 0 2), (0 1 1), and (1 1 0) surfaces. Among them, (1 0 0) surface is the most important growth surface. (0 0 2) surface is the roughest crystal surface, while (1 1 0) surface is the flattest. (1 1 0) surface grows rapidly, and (1 0 0) surface has the greatest morphological importance. The analysis of radial distribution function shows that (1 0 0) surface has the strongest hydrogen bonding interactions in the interface between H4TTP and DMSO solvent.
Density functional theory and time‐dependent density functional theory studies on optoelectronic properties of fused heterocycles with cyclooctatetraene
Authors: Kumar Vipin , Tripathi Anuj , Choi Seyong , Chitumalla Ramesh Kumar , Seo Ji‐Youn , Jang Joonkyung , Chetti Prabhakar 
Published: May 2022

AbstractWe establish a structure–property relation for the system having a cyclooctatetraene (COT) ring fused with four five‐membered heterocyclic rings. The two five‐membered heterocycles selected are furan and selenophene and their fused structure with COT is known as cyclooctatetrafuran (COF) and cyclooctatetraselenophene (COSe), respectively. We found 15 geometrical isomers of each COF and COSe and their structural stability and optoelectronic properties have been evaluated by quantum chemical simulations. The density functional theory (DFT) and time‐dependent DFT simulations were employed for a systematic review of all isomers. Electronic excitations, hole reorganization energies, electron reorganization energies, ionization potentials, and electron affinities, of all the isomers, were reported. Based on our comparative study, it is shown that one of the isomers is suggested as a better charge transport material.
Expressional and prognostic value of HPCAL1 in cholangiocarcinoma via integrated bioinformatics analyses and experiments
Authors: Ma Mingjian , Zeng Guangyan , Li Jinhui , Liang Jiahua , Huang Li , Chen Jiancong , Lai Jiaming 
Published: May 2022

AbstractBackgroundHippocalcin‐like 1 (HPCAL1) is involved in the development of several cancer types. However, our understanding of the HPCAL1 activity in cholangiocarcinoma (CCA) remains limited.MethodsTwo microarray datasets were used to screen for differentially expressed genes (DEGs) involved in the development of CCA. The Cancer Genome Atlas (TCGA)/Gene Expression Omnibus (GEO) database was integrated to determine the prognostic significance of DEGs in CCA. The association between clinical characteristics and HPCAL1 expression levels was initially explored to assess the clinical profile of CCA. The prognostic value of HPCAL1 overexpression in the validation cohort was analyzed, followed by Gene Ontology (GO) term analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analysis of HPCAL1.ResultsThree upregulated genes and 10 downregulated genes were detected from two microarray‐based screenings. High expression of HPCAL1 as a poor prognostic factor of CCA was validated using TCGA/GEO integrated database and our database. Univariate and multivariate analyses along with Kaplan–Meier survival analysis showed that high HPCAL1 expression was an independent factor affecting the overall survival and relapse‐free survival in patients with CCA. The high expression of HPCAL1 was significantly associated with cancer antigen 125 (CA‐125) levels, number of tumors, lymph node invasion, and TNM stage. Analysis of the enriched GO terms and KEGG pathways revealed that the high expression of HPCAL1 was involved in the critical biological processes and molecular pathways, including modulation by a host of symbiont processes, the clathrin coat, actinin binding, and Rap1 signaling pathways.ConclusionHPCAL1 was enriched in CCA in our study and has the potential to be applied in the identification of patients with CCA with an unfavorable prognosis.
The Key Role of Competition between Orbital and Electrostatic Interactions in the Adsorption on Transition Metal Single‐Atom Catalysts Anchored by N‐doped Graphene
Authors: Zhang Nan‐Nan , Li Jun , Xiao Hai 
Published: May 2022

AbstractRational design of single‐atom catalyst (SAC) presents a promising route to precise heterogeneous catalysis, yet it requires us to understand the catalytic activity that often can be correlated with the adsorption energies. Here, we investigate the hydrogen adsorption on a series of 3d transition metal (TM) SACs anchored on the N4‐coordination site of N‐doped graphene (MN4/C), and find that the adsorption energies present a volcano curve that violates the d‐band theory. By decomposing the adsorption energies into two distinctive contributions, i. e., the orbital interaction (
) and electrostatic interaction (
), we find that it is the competition between the two that results in the volcano curve. We further identify that the trend of
is dictated by the TM 4 s orbital that is governed by bonding with the substrate, while
is regulated by the charge transfer from TM single‐atom to the N4/C substrate, which originates mainly from the bonding between the TM 3dxy orbital and the substrate. Furthermore, we establish the intrinsic dipole moment of active site as a quantitative descriptor for both
and
in the adsorption on MN4/C, and apply it to understanding the trends of adsorption energies on 4d and 5d TM‐based MN4/C SACs. Our findings provide deep insights into understanding the adsorption and thus the catalytic activity on TM‐based SACs.
Optimization of Drying Parameters for Hermetia illucens Using Oven Drying
Authors: Leong Siew Yoong , Yap Venn Hsien , Kutty Shamsul Rahman Mohamed 
Published: May 2022

AbstractInsects are frequently dried to retain their nutritional quality. The influence of drying temperature and drying time has an effect on the crude lipid yield. The greater moisture loss will lead to a higher lipid yield. Inactivation of larvae by means of freezing followed by oven drying indicates a high amount of free fatty acids. The total fatty acid concentration in Hermetia illucens prepupae was mainly comprised of saturated fatty acids followed by monounsaturated fatty acids and polyunsaturated fatty acids. A substantial amount of lauric acid was discovered and may be beneficial in animal feed. The optimum crude lipid yield and moisture loss temperature were determined.
Coca – Ein indigener Beitrag zur europäischen Wissenschaft
Authors: Wallau W. Martin , Pires Emerson L. 
Published: May 2022

ZusammenfassungDie Entdeckung der Cocapflanze und Entwicklung ihres Anbaus stellt eine einzigartige Kulturleistung der indigenen Bevölkerung im heutigen Bolivien und Peru dar. Für die europäische Wissenschaft war sie Grundlage für die Isolierung des Cocains, dessen Strukturaufklärung, industrielle Produktion und die Entwicklung von Ersatzstoffen erheblich zum Fortschritt der wissenschaftlichen und industriellen Chemie beitrugen. Ohne die Entdeckung der Lokalanästhesie durch Cocain, wäre auch die moderne Medizin undenkbar, da Lokalanästhetika im klinischen Bereich die mit am häufigsten eingesetzten Medikamente sind. Auf der anderen Seite wurden die Ursprungsländer in der 1. Hälfte des 20. Jahrhunderts vom wirtschaftlichen Erfolg des Cocains zunehmend ausgeschlossen. Der seitdem weltweit verbreitete Cocainismus ist als westliche Erfindung den Ursprungsländern nicht anzulasten, so dass es eine weitere Benachteiligung ist, dass ihnen durch die vielfache Gleichsetzung von Coca und Cocain die traditionelle Vermarktung der Coca als Genussmittel erschwert wird.
Experimental study on the effect of pressure decline rate on foamy oil flow characteristics in a heavy oil–CO2‐C3H8 system
Authors: Shen Chen , Zhou Xiang , Zou Binyang , Wang Bo , Zhang Kewei , Zeng Fanhua 
Published: May 2022

AbstractCO2‐based cyclic solvent injection (CSI) processes have gained great interest and have been piloted to enhance heavy oil recovery sustainably. Although the performance of pure CO2 injection is encouraging, it is still not commercially feasible. In order to improve the performance of the CSI process, CO2 (72%) and C3H8 (28%) were chosen to be mixed with a heavy oil sample, and then four pressure depletion tests were conducted to investigate the effects of decline rates on the enhanced oil recovery performance and foamy oil flow behaviour. The production behaviour can be divided into three phases: volume expansion production phase (7% contribution), foamy oil flow production phase (73% contribution), and solution‐gas drive phase (20% contribution). The experimental results showed that depletion rates positively correlated with oil recovery factors in the last two phases. Additionally, the foamy oil flow phase was further divided into two zones: Zone‐1 (bubble nucleation and growth dominant zone) and Zone‐2 (bubble coalescence and disengagement dominant zone). The results showed that higher pressure depletion rates lead to larger pressure differences which in turn resulted in an increasing bubble nucleation rate in Zone‐1. While coalesced bubbles in Zone‐2 lead to a stronger discontinuous gas flow and the relative permeability of the oil phase decreased sharply. Compared with relatively lower heavy oil recovery factors (19.4%) in pure heavy oil–CO2 system, the heavy oil–CO2‐C3H8 system took advantage of a higher oil recovery factor (23.44%). Furthermore, the relatively lower average gas recovery factor and cumulative gas–oil ratio (cGOR) indicated that CO2 can be sequested in heavy oil reservoirs more efficiently.
Targeted projection pursuit similarity based attribute selection for academic performance prediction
Authors: Ramanathan Kaviyarasi , Thangavel Balasubramanian 
Published: May 2022

AbstractThe performance of student in the academic field reveals the consideration over researchers to enhance student's weakness. With the consumption of high potential factors from the dataset, accurate student performance prediction is carried out. Targeted projection pursuit similarity based attribute selection (TPPS‐AS) technique is designed to improve the student academic performance prediction. TPPS is a machine learning technique that observes the given input. The relevant attributes from the multidimensional space is determined by TPPS. Several research works were recognized recently to conclude the high potential factors for observing student academic performances. A novel technique is designed in this research work to improve the student academic performance prediction in a taken dataset by choosing more relevant attributes. To detect the student academic performance with better accuracy and lesser time, proposed TPPS‐AS technique is employed. The performance of student academic performance prediction is improved by TPPS‐AS technique through the attribute selection with higher accuracy. With this proposed technique, prediction accuracy of the student academic performance is increased after the relevant attributes selection process.
Voltage control to maximize the transmission efficiency of a multi‐input and multi‐output wireless power transfer system
Authors: Zhao Yu , Yang Shiyou 
Published: May 2022

AbstractIn multi‐input and multi‐output (MIMO) wireless power transfer (WPT) systems, the destructive interference between multiple transmitters and receivers brings a serious impact on power transmission efficiency. This paper proposes a voltage control strategy to maximize the transmission efficiency of a MIMO WPT system by controlling the amplitude and phase of the transmitter voltages. However, the complexity of the realistic WPT circuit topology and the uncertainty in the related parameters obstruct the establishment of an accurate closed‐form description of the WPT model to optimize the transmission efficiency of the system. In this paper, a simple multi‐port network model is introduced to simulate a MIMO system to avoid the complex circuit topology and a large number of circuit elements. To determine the parameters of the proposed model, a simple yet efficient methodology, by sequentially changing the excitations of the input ports and sampling the responses at the out ports, is proposed. A voltage control methodology to optimize the transmission efficiency of a MIMO wireless power transfer system is finally developed. To validate the proposed model and voltage control methodology, a three‐input and three‐output WPT prototype is designed and fabricated and used as the experimental platform. The performances of the proposed voltage control methodology are compared to both the experimental ones and those without the proposed voltage control methodology.