Miracle-dz/UniFAR-FTUs huggingface dataset:
Design, synthesis, DFT calculations, molecular docking and antimicrobial activities of novel cobalt, chromium metal complexes of heterocyclic moiety-based 1,3,4-oxadiazole derivatives

Abstract A Schiff base, 5-(4-methylphenyl)-4-[(pyridin-2-ylmethylidene)amino]-4H-1,2,4-oxadiazole as a bidentate ligand has been synthesized by the reaction between the 4-amino-5-(4-methylphenyl)-4H-1,3,4-oxadiazole and aromatic aldehyde. The Schiff base reacted with CoCl3·6H2O and CrCl3·6H2O in ethanol to yield 1,3,4-oxadiazole complexes. The structures of synthesized ligand and their complexes have been established on the basis of their IR, Mass and 1H-NMR spectra. Electronic and geometric structures of both cobalt and chromium complexes were investigated by density functional theory (DFT) and quantum theory of atoms in molecules (QTAIM) calculations. DFT-based reactivity calculations estimated the studied system as strong electrophile and/or strong nucleophile in polar organic reactions. Moreover, most reactive sites were predicted theoretically based on the delocalized and localized indexes. The nature of Ligand-Metal chemical bonding is discussed in terms of the natural bond orbital (NBO) and QTAIM analysis. Accordingly, the metal ions such as cobalt and chromium are bidentate coordinated with the Schiff base by nitrogen atoms of imine function and pyridine, to form stable complexes. Furthermore, the chromium ions have an affinity superior to the cobalt ions towards Schiff base ligand. In addition, the results of the antibacterial activity in-vitro show that the metal complexation confers an increase in the antibacterial activity of the complexed ligand compared to the free ligand against both Gram-positive and Gram-negative bacteria with broad spectrum activity. In silico molecular docking studies of the ligands and their complexes were applied to describe the probable binding modes into the active site of Escherichia coli (E. coli) FabH and Salmonella typhimurium LT2 neuraminidase (STNA) receptors. The increase in biological activity could be attributed to the high stability of the complexes and strong affinities to bacterial enzyme receptors. Communicated by Ramaswamy H. Sarma
Effects of Imidacloprid Applied Alone or in Combination With Organosilicone Surfactants on Biological Traits and Predatory Feeding of Chrysoperla nipponensis (Neuroptera: Chrysopidae)

Abstract Organosilicone adjuvants are widely used to increase insecticide application on targeted surfaces. In this work, our aim was to investigate side effects of imidacloprid treatment, either applied alone or in combination with organosilicone compounds, against Chrysoperla nipponensis, an important predator of aphids. Four types of organosilicones were mixed with imidacloprid at different concentrations. The toxicity of the mixture to C. nipponensis was measured under laboratory conditions. The LC50 and LC30 of imidacloprid applied alone and in combination with 0.05% organosilicone were determined. Imidacloprid (LC30) applied alone or in combination with 0.05% organosilicone was used to treat second instar larvae of C. nipponensis; thereafter, its effects on the growth, development, longevity, reproduction, and predatory ability of C. nipponensis were evaluated The results demonstrated that the organosilicone Silwet L-77 reduced the LC50 and LC30 of imidacloprid to 6.09 (95% CI: 2.31–9.42) and 10.95 mg/L (95% CI: 8.16–13.63), respectively, and enhanced imidacloprid toxicity to C. nipponensis, as reflected by the resulting extension of the growth and developmental period, reduction in female longevity, and inhibition of reproduction. When applied alone or in combination with an organosilicone, imidacloprid reduced the consumption of Corcyra cephalonica eggs by C. nipponensis. The functional response of C. nipponensis treated with imidacloprid alone or in combination with organosilicone was type II. Concomitantly, the attack rate was reduced and the handling time of prey increased.
Adaptive Prescribed Performance Control of A Flexible-Joint Robotic Manipulator With Dynamic Uncertainties

An adaptive fuzzy control strategy is proposed for a single-link flexible-joint robotic manipulator (SFRM) with prescribed performance, in which the unknown nonlinearity is identified by adopting the fuzzy-logic system. By designing a performance function, the transient performance of the control system is guaranteed. To stabilize the SFRM, a dynamic signal is applied to handle the unmodeled dynamics. To cut down the communication load of the channel, the event-triggered control law is developed based on the switching threshold strategy. The Lyapunov stability theory and backstepping technique are applied coordinately to design the control strategy. The semiglobally ultimately uniformly boundedness can be ensured for all signals in the closed-loop system. The designed control method can also guarantee that the tracking error can converge to a small neighborhood of zero within the prescribed performance boundaries. At the end of the article, two illustrative examples are shown to validate the designed event-triggered controller.
Paper-based Electrochemical Devices Coupled to External Graphene-Cu Nanoparticles Modified Solid Electrode through Meniscus Configuration and their Use in Biological Analysis

This paper demonstrates, for the first time, the use of paper-based electrochemical devices coupled to external solid working electrodes. The paper-based electrochemical cells were fabricated using inexpensive and largely available office paper, according to a simple protocol that consists on the creation of hydrophobic barriers using paraffinized paper and preheated metal stamp. The counter and reference electrodes were integrated to the paper platform through the deposition of carbon and silver inks, respectively. The electrochemical paper analytical device (ePAD) was coupled to external glassy carbon rod electrode modified with reduced graphene oxide doped with Cu nanoparticles through meniscus configuration. The analytical usefulness of this electrochemical approach was demonstrated through the simultaneous determination of paracetamol and caffeine in biological samples. The analytes were successfully quantified in real urine samples and limits of detection of 24.6 nM (paracetamol) and 36.1 nM (caffeine) were obtained. The paper platform showed good stability (RSD of 1.07 % for the peak currents and 1.43 % for the peak potentials) and satisfactory performance. The use of solid electrodes coupled to paper electrochemical devices, firstly demonstrated here, opens new possibilities for the utilization of ePADs in electrochemistry and electroanalytical chemistry and offers advantages such as the extremely reduced consumption of reagents and the minimal generation of wastes.
A Review: Uses of Gas Chromatography-Mass Spectrometry (GC-MS) Technique for Analysis of Bioactive Natural Compounds of Some Plants

Chromatography is the term used to describe a separation technique in which a mobile phase carrying a mixture is caused to move in contact with a selectively absorbent stationary phase. It also plays a fundamental role as an analytical technique for quality control and standardization of phyto therapeuticals. Gas Chromatography is used in the separation and analysis of multi component mixtures such as essential oils, hydrocarbons and solvents. Various temperature programs can be used to make the readings more meaningful; for example to differentiate between substances that behave similarly during the GC process. Intrinsically, with the use of the flame ionization detector and the electron capture detector (which have very high sensitivities) gas chromatography can quantitatively determine materials present at very low concentrations. Plants are a rich source of secondary metabolites with interesting biological activities. In general, these secondary metabolites are an important source with a variety of structural arrangements and properties. Gas chromatography - specifically gas-liquid chromatography - involves a sample being vapourised and injected onto the head of the chromatographic column. The sample is transported through the column by the flow of inert, gaseous mobile phase. The column itself contains a liquid stationary phase which is adsorbed onto the surface of an inert solid. The principle of gas chromatography is adsorption and partition. Within the family of chromatography- based methods gas chromatography (GC) is one of the most widely used techniques. GC-MS has become a highly recommended tool for monitoring and tracking organic pollutants in the environment. GC-MS is exclusively used for the analysis of esters, fatty acids, alcohols, aldehydes, terpenes etc. It is the key tool used in sports anti-doping laboratories to test athlete’s urine samples for prohibited performanceenhancing drugs like anabolic steroids. Several GC-MS have left earth for the astro chemistry studies. As a unique and powerful technology the GC-MS provides a rare opportunity to perform the analysis of new compounds for characterization and identification of synthesized or derivatized compound.
Catalysis at the Rim: A Mechanism for Low Temperature CO Oxidation over Pt3Sn

Metal alloying is commonly used as a design strategy for catalyst optimization. The mechanistic understanding of this class of systems is, however, obscured by reaction induced segregation phenomena. Herein the case of CO oxidation over Pt3Sn is investigated using Density Functional Theory calculations combined with ab initio thermodynamics and first-principles based micro-kinetic modeling. It is found that Pt3Sn under typical operating conditions segregates into SnOX and an Sn deficient metal phase. The segregation is driven both by the stability of the metal oxide and the strong bonding of CO to Pt. The catalytic consequences of a metal supported SnO2 phase are explored by comparing CO oxidation at an SnOX/Pt interface with oxidation over Pt and Pt/Pt3Sn skin models. The reaction is found to proceed with lower barriers at the interface as compared to the metal-only systems. The co-catalytic role of the SnOX rim is manifested in high low temperature activity. The present work highlights effects of reacti.
Transferability of neural network clinical deidentification systems

OBJECTIVE Neural network deidentification studies have focused on individual datasets. These studies assume the availability of a sufficient amount of human-annotated data to train models that can generalize to corresponding test data. In real-world situations, however, researchers often have limited or no in-house training data. Existing systems and external data can help jump-start deidentification on in-house data; however, the most efficient way of utilizing existing systems and external data is unclear. This article investigates the transferability of a state-of-the-art neural clinical deidentification system, NeuroNER, across a variety of datasets, when it is modified architecturally for domain generalization and when it is trained strategically for domain transfer. MATERIALS AND METHODS We conducted a comparative study of the transferability of NeuroNER using 4 clinical note corpora with multiple note types from 2 institutions. We modified NeuroNER architecturally to integrate 2 types of domain generalization approaches. We evaluated each architecture using 3 training strategies. We measured transferability from external sources; transferability across note types; the contribution of external source data when in-domain training data are available; and transferability across institutions. RESULTS AND CONCLUSIONS Transferability from a single external source gave inconsistent results. Using additional external sources consistently yielded an F1-score of approximately 80%. Fine-tuning emerged as a dominant transfer strategy, with or without domain generalization. We also found that external sources were useful even in cases where in-domain training data were available. Transferability across institutions differed by note type and annotation label but resulted in improved performance.
REINVENTING THE INTERNET FOR CUSTOMIZED USER EXPERIENCE

-The basis of this research was to create a customized environment designed for the internet user, by the Internet Service Provider that would enhance their overall internet surfing experience. The idea was to develop a model that would meet the requirement of the internet for every single user in a distinguish manner. Using cross-platform technologies such as data mining, data analysis, machine learning and content development these environments were created. This study definitively gives enough of the information for Internet Service Providers to create the content and advertisement for customized environments as per needed by their user.
What organizational factors motivate environmental educators to perform their best?

Abstract Positive motivation to perform work tasks has been associated with better performance and outcomes in both the organizational and informal education literature. In environmental education (EE), this means that more motivated instructors are likely to provide better programs for their participants. In this exploratory study across 15 states in the USA, grounded in interviews with EE instructors and their supervisors, we examine the most salient factors motivating EE instructors to perform their work and how the practices of their organizations influenced those factors. Organizational practices related to enhancing EE instructors’ feelings of autonomy, competence, relatedness, and meaningfulness of their work each contributed to positive motivations. A strong sense of shared values and interests underpinned each of these factors. We discuss recommendations for maintaining and enhancing instructor motivations, including hiring and onboarding strategies, participatory evaluation processes, and professional development opportunities. We also consider subtle differences in motivations at different career stages. Supplemental data for this article is available online at http://dx.doi. org/10.1080/00958964.2021. 1924104
Libraries as Wellbeing Supportive Spaces in Contemporary Schools

Abstract Schools are increasingly concerned with the promotion of student wellbeing, and relatively little is known about school libraries as wellbeing supportive spaces in contemporary schools. This article draws on qualitative interview data from students and library managers to explore how students make use of the school library, and how this relates to the library as a safe space. It finds that school libraries can be highly valued for their capacity to foster belonging and sanctuary and allow exposure to books and opportunities for reading. Students also appreciated how libraries provided a space for relaxing and recharging, supporting lively and social activities as well as quietude. There was recognition of the role of supportive library staff, who created inviting and supportive environments with careful selection of furnishings and decorations.
New genomic markers for marker assisted breeding in mango (Mangifera indica L.)

ABSTRACT Our aim was to screen new hyper-variable mango SSRs (MSSRs) designed from Amrapali genome sequences to find polymorphic ones between Amrapali and Sensation parental genotypes. Out of 253 MSSRs screened against Amrapali and Sensation genotypes, 212 were polymorphic, of which 8 MSSRs showed aa, bb or bb, aa allelic patterns. MSSRs showing polymorphism in terms of homozygous for ‘a’ allele in Amrapali and homozygous ‘b’ allele for Sensation and vice versa were selected for assignment of parentage of hand-pollinated (Amrapali x Sensation) hybrids and open-pollinated Amrapali. MSSR markers were mapped back to the Amrapali genome version 3.0 NCBI GenBank database. MSSRs (M109, P125, M15, and M73) assigned parentage to more than 88.0% of hand-pollinated hybrids. P125 confirmed parentage of 93.61% progenies followed by M109 (90.43%), M15 (89.36%), and M73 (88.29%). Randomly three MSSRs, viz. M109, P125, and M73, were used for assignment of parentage of OP seedlings of Amrapali. Out of 22 OP seedlings, only 2 seedlings showed the identical heterozygous allelic pattern and their hybrid origin was confirmed. It is concluded that MSSRs (P125, M109, M15, and M73) from the Amrapali genome have immense value in MAS in mango and can be utilised for early stage selection of true hybrids.
On the identification of power-law creep parameters from conical indentation

Load and hold conical indentation responses calculated for materials having creep stress exponents of 1.15, 3.59 and 6.60 are regarded as input ‘experimental’ responses. A Bayesian-type statistical approach (Zhang et al. 2019 J. Appl. Mech. 86, 011002 (doi:10.1115/1.4041352)) is used to infer power-law creep parameters, the creep exponent and the associated pre-exponential factor, from noise-free as well as noise-contaminated indentation data. A database for the Bayesian-type analysis is created using finite-element calculations for a coarse set of parameter values with interpolation used to create the refined database used for parameter identification. Uniaxial creep and stress relaxation responses using the identified creep parameters provide a very good approximation to those of the ‘experimental’ materials with stress exponents of 1.15 and 3.59. The sensitivity to noise increases with increasing stress exponent. The uniaxial creep response is more sensitive to the accuracy of the predictions than the uniaxial stress relaxation response. Good agreement with the indentation response does not guarantee good agreement with the uniaxial response. If the noise level is sufficiently small, the model of Bower et al. (1993 Proc. R. Soc. Lond. A 441, 97–124 ()) provides a good fit to the ‘experimental’ data for all values of creep stress exponent considered, while the model of Ginder et al. (2018 J. Mech. Phys. Solids 112, 552–562 ()) provides a good fit for a creep stress exponent of 1.15.
Relationships between biodiversity and ecosystem functioning proxies strengthen when approaching chemosynthetic deep-sea methane seeps

As biodiversity loss accelerates globally, understanding environmental influence over biodiversity–ecosystem functioning (BEF) relationships becomes crucial for ecosystem management. Theory suggests that resource supply affects the shape of BEF relationships, but this awaits detailed investigation in marine ecosystems. Here, we use deep-sea chemosynthetic methane seeps and surrounding sediments as natural laboratories in which to contrast relationships between BEF proxies along with a gradient of trophic resource availability (higher resource methane seep, to lower resource photosynthetically fuelled deep-sea habitats). We determined sediment fauna taxonomic and functional trait biodiversity, and quantified bioturbation potential (BPc), calcification degree, standing stock and density as ecosystem functioning proxies. Relationships were strongly unimodal in chemosynthetic seep habitats, but were undetectable in transitional ‘chemotone’ habitats and photosynthetically dependent deep-sea habitats. In seep habitats, ecosystem functioning proxies peaked below maximum biodiversity, perhaps suggesting that a small number of specialized species are important in shaping this relationship. This suggests that absolute biodiversity is not a good metric of ecosystem ‘value’ at methane seeps, and that these deep-sea environments may require special management to maintain ecosystem functioning under human disturbance. We promote further investigation of BEF relationships in non-traditional resource environments and emphasize that deep-sea conservation should consider ‘functioning hotspots' alongside biodiversity hotspots.
A large and unusually thick-shelled turtle egg with embryonic remains from the Upper Cretaceous of China

Turtle eggs containing embryos are exceedingly rare in the fossil record. Here, we provide the first description and taxonomic identification, to our knowledge, of a fossilized embryonic turtle preserved in an egg, a fossil recovered from the Upper Cretaceous Xiaguan Formation of Henan Province, China. The specimen is attributed to the Nanhsiungchelyidae (Pan-Trionychia), an extinct group of large terrestrial turtles (possibly the species Yuchelys nanyangensis). The egg is rigid, spherical, and is one of the largest and thickest shelled Mesozoic turtle eggs known. Importantly, this specimen allowed identification of other nanhsiungchelyid egg clutches and comparison to those of Adocidae, as Nanhsiungchelyidae and Adocidae form the basal extinct clade Adocusia of the Pan-Trionychia (includes living soft-shelled turtles). Despite the differences in habitat adaptations, nanhsiungchelyids (terrestrial) and adocids (aquatic) shared several reproductive traits, including relatively thick eggshells, medium size clutches and relatively large eggs, which may be primitive for trionychoids (including Adocusia and Carrettochelyidae). The unusually thick calcareous eggshell of nanhsiungchelyids compared to those of all other turtles (including adocids) may be related to a nesting style adaptation to an extremely harsh environment.
Characterization of oxysterols produced in macrophages and mechanisms of regulation

Macrophages play a key role in atherosclerosis. After massive uptake of oxidized LDL (oxLDL), subendothelial macrophages are overloaded with cholesterol thereby leading to the formation of foam cells, which is one characteristic of atherogenesis. Oxysterols, the oxidation products of cholesterol, are one of major components of oxLDL; they are involved in the regulation of cholesterol homeostasis, induction of cellular oxidative stress and cytotoxicity. Our works show that both LDL derived-cholesterol and cellular cholesterol can be strongly oxidized in human THP1 and murine RAW macrophages, especially during exposure of oxLDL. The major oxidative products are 7-ketocholesterol and 7α/β-hydroxycholesterol. Moreover, we demonstrate that both oxysterols derived from LDL cholesterol and cellular cholesterol can be exported to HDL, whereas not to apoA1. Then, we studied the functionality of modified HDL and diabetic HDL on oxysterols efflux. A decrease of oxysterols efflux was observed with oxidized and glycoxidized HDL. Compared to the HDL of healthy controls, the HDL of diabetic subjects are less efficient to efflux oxysterols. Taken together, the increased production of oxysterols in presence of oxLDL and their lower efflux by modified HDL support the detrimental role of these oxidative compounds in pathophysiological conditions like diabetes.
Ties That Remind: Known Family Connections to Past Events as Salience Cues and Collective Memory of Stalin’s Repressions of the 1930s in Contemporary Russia

Building on ideas of Halbwachs and others regarding how families shape collective memory, we argue that known family connections to past events serve as salience cues. Due to kin preference (humans’ tendency to empathize with family members more than strangers), awareness that a relative participated in a specific past event increases its visibility, moral relevance, and emotional resonance, compared to that of the vast number of other historical occurrences, with intuitive consequences for whether and how the event is remembered in the present. We illustrate this effect of known family connections to the past by analyzing whether and how contemporary Russians recall a controversial episode from the Soviet period: Stalin’s repressions of the 1930s. We use qualitative data from focus groups and unusually detailed survey data, collected in 2010, to illustrate this property of recognized family connections to a past mass trauma. We also propose four distinct components of perceptions of past events: awareness, knowledge, importance, and moral valence. Our findings confirm the strong influence of known family ties to victims, which exhibit more consistent connections to memories of the repressions than do other factors, although family socialization through childhood discussions, cohort differences, education, and exposure to official narratives also matter.