Miracle-dz/UniFAR-FTUs huggingface dataset:
Suggestion of active 3-chymotrypsin like protease (3CLPro) inhibitors as potential anti-SARS-CoV-2 agents using predictive QSAR model based on the combination of ALASSO with an ANN model

ABSTRACT The novel severe acute respiratory syndrome coronavirus (SARS CoV-2) was introduced as an epidemic in 2019 and had millions of deaths worldwide. Given the importance of this disease, the recommendation and design of new active compounds are crucial. 3-chymotrypsin-like protease (3 CLpro) inhibitors have been identified as potent compounds for treating SARS-CoV-2 disease. So, the design of new 3 CLpro inhibitors was proposed using a quantitative structure-activity relationship (QSAR) study. In this context, a powerful adaptive least absolute shrinkage and selection operator (ALASSO) penalized variable selection method with inherent advantages coupled with a nonlinear artificial neural network (ANN) modelling method were used to provide a QSAR model with high interpretability and predictability. After evaluating the accuracy and validity of the developed ALASSO-ANN model, new compounds were proposed using effective descriptors, and the biological activity of the new compounds was predicted. Ligand-receptor (LR) interactions were also performed to confirm the interaction strength of the compounds using molecular docking (MD) study. The pharmacokinetics properties and calculated Lipinski’s rule of five were applied to all proposed compounds. Due to the ease of synthesis of these suggested new compounds, it is expected that they have acceptable pharmacological properties.
Salting kinetics, salt diffusivities and proximate composition in osmotically dehydrated Pirarucu muscle

Pirarucu (Arapaima gigas Schinz) farming has been encouraged and, among meat preservation techniques, the salting process is a relatively simple and low-cost method. The objective of this work was to study the sodium chloride diffusion kinetics in Pirarucu during wet salting. Limited volumes of brine (20% w/w) were employed with wet salting assays carried at 3, 4 and 5 brine/muscle ratios, and brine temperatures of 10, 15 and 20 oC. The analytical solution of Fick's second law considering one-dimensional diffusion through an infinite slab in contact with a well-stirred solution of limited volume was used to calculate the effective salt diffusion coefficients. Salt diffusivities in muscle were found to be in the range of 2.07 and 8.80 ´ 10-10 m2/s. The wet salting of Pirarucu is greatly influenced by temperature and by the brine/muscle ratio by volume.Keywords: Pirarucu; Arapaima gigas Schinz; salt diffusion coefficients; brine.
A preliminary assessment of the link between anxiety sensitivity cognitive concerns and suicidal thoughts through dissociative symptoms

ABSTRACT Anxiety sensitivity (AS) and AS subfactors (physical, cognitive, and social) have been found to have robust associations with suicide risk. While the direct association between AS subfactors and suicide risk have been explored, little is known about how specific mechanisms, such as dissociation, might explain this relationship. This study aimed to run three analyses to examine the direct and indirect effects of suicidal thoughts and AS via dissociative symptoms. We predicted that dissociation would be a pathway through which AS physical concerns (ASPC) and AS cognitive concerns (ASCC) predicts suicidal ideation. Participants included 84 undergraduate students from a Southeastern University who were elevated on ASCC. Participants completed measures examining dissociative experiences, anxiety sensitivity, and current suicidal ideation. Results revealed that dissociation had a significant indirect effect with ASPC but not ASCC. The current preliminary study showed that ASCC had direct associations with suicide risk; however, those with lower levels of ASPC and dissociation may also be more likely to develop suicide risk. Future research should explore the possibility that the dissociation/ASPC and ASCC pathways are separate, but related, paths to suicidality.
Optimization of technical parameters for making temperature-increasing film from titanium dioxide and rice straw fiber

The present work addresses the optimization of temperature-increasing, environmentally friendly biodegradable film with titanium dioxide and rice straw fiber using response surface methodology (RSM) analysis. The effects of the various process parameters (basis weight, neutral sizing agent, addition ratio of titanium dioxide, wet strength agent, and beating degree) on the dry tensile strength, wet tensile strength, and light-scattering coefficient of the fiber film are reported. The optimal technical parameters of the temperature-increasing film made from titanium dioxide and rice straw fiber included a 64 to 68 g/m2 basis weight, 1.55% to 1.60% wet strength agent, 0.9% neutral sizing agent, 18% addition ratio of titanium dioxide, and 35°SR beating degree. Under this condition, the dry tensile strength, wet tensile strength, and light-scattering coefficient were higher than 30 N, 10 N, and 45 m2/kg, respectively. The film was characterized using Fourier transform infrared (FTIR) spectroscopy. In addition, the resulting film met the requirements of mechanical properties for field mulching and agronomic requirements for crop growth. The results provided a reference for the preparation of fiber film suitable for the temperature required for crop growth.
Comparative clinical effectiveness and safety of tobacco cessation pharmacotherapies and electronic cigarettes: a systematic review and network meta‐analysis of randomized controlled trials

Abstract Aim To determine how varenicline, bupropion, nicotine replacement therapy (NRT) and electronic cigarettes compare with respect to their clinical effectiveness and safety. Method Systematic reviews and Bayesian network meta‐analyses of randomized controlled trials, in any setting, of varenicline, bupropion, NRT and e‐cigarettes (in high, standard and low doses, alone or in combination) in adult smokers and smokeless tobacco users with follow‐up duration of 24 weeks or greater (effectiveness) or any duration (safety). Nine databases were searched until 19 February 2019. Primary outcomes were sustained tobacco abstinence and serious adverse events (SAEs). We estimated odds ratios (ORs) and treatment rankings and conducted meta‐regression to explore covariates. Results We identified 363 trials for effectiveness and 355 for safety. Most monotherapies and combination therapies were more effective than placebo at helping participants to achieve sustained abstinence; the most effective of these, estimated with some imprecision, were varenicline standard [OR = 2.83, 95% credible interval (CrI) = 2.34–3.39] and varenicline standard + NRT standard (OR = 5.75, 95% CrI = 2.27–14.88). Estimates were higher in smokers receiving counselling than in those without and in studies with higher baseline nicotine dependence scores than in those with lower scores. Varenicline standard + NRT standard showed a high probability of being ranked best or second‐best. For safety, only bupropion at standard dose increased the odds of experiencing SAEs compared with placebo (OR = 1.27, 95% CrI = 1.04–1.58), and we found no evidence of effect modification. Conclusions Most tobacco cessation monotherapies and combination therapies are more effective than placebo at helping participants to achieve sustained abstinence, with varenicline appearing to be most effective based on current evidence. There does not appear to be strong evidence of associations between most tobacco cessation pharmacotherapies and adverse events; however, the data are limited and there is a need for improved reporting of safety data.
Charge-Transport Mechanisms in Azurin-Based Monolayer Junctions

We study the transport mechanisms of different types of azurin (Az) monolayer heterojunctions with a variety of metal substituents. The systems include Holo-Az (Cu-substituted), Apo-Az (no metal), and Ni-, Co- and Zn-substituted azurins. Our theoretical analysis is based on measurements of the voltage and temperature dependencies of the current and attempts to reproduce both dependencies using a common mechanism and corresponding set of parameters. Our results strongly suggest that for Holo-Az the transport mechanism depends on the protein monolayer/heterojunction setup. In one type of heterojunction, transport is dominated by resonant incoherent hopping through the Cu redox site, whereas in the other it is mediated by off-resonant tunneling. For the unsubstituted (Apo-Az) and other metal-substituted azurins, the dominant transport mechanism at low temperatures is off-resonant tunneling, with an average tunneling barrier that depends on the type of metal dopant, and at the highest temperatures, it is thro.
Immunological age prediction in HIV-infected, ART-treated individuals

Anti-retroviral therapy (ART) improves life expectancy in people living with HIV (PWH), but it remains unclear how chronic HIV infection affects normal aging of the immune system. Plasma cell-free protein expression and immune phenotypes were assessed in blood from ART treated PWH (19-77yrs, n = 106) and age-matched, HIV-negative controls (HC, n = 103). Using univariate spearman correlation, we identified 277 and 491 age-associated parameters out of a total 1,357 in HC and PWH, respectively. PWH exhibited shared and distinct age-associated immune profiles compared to HC highlighting the effect of HIV infection on immunological aging. Our analysis resulted in an 8-parameter, plasma-detectable inflammatory index that correlated with chronological age of all study participants but was higher overall in PWH. Additionally, predictive modeling for age in HC participants and age-associated parameters generated a 25-parameter signature, IMAP-25, with 70% and 53% accuracy in HC and PWH, respectively. Applying the IMAP-25 signature to immunological data from PWH revealed accelerated aging in PWH by 5.6 yrs. Overall, our results demonstrate that immune signatures, easily monitored in human blood samples, can be used as an indicator of one’s ‘immunological age’ during ART-treated HIV infection and can be applied to other disease states that affect the immune system.
Relationship Between Actual and Perceived Locomotor and Ball Skills Competence Among Children: A Person–Centered Approach

ABSTRACT This study examined whether profiles varying in actual and perceived locomotor and ball skill competencies would be identified and whether these profiles would differ in relation to children’s characteristics. Participants were 127 (70 boys; 57 girls) French-speaking Canadian children (5–11 years). Actual and perceived motor competencies were, respectively, measured using the Test of Gross Motor Development – Third version and the pictorial scale of Perceived Movement Skill Competence. Latent profile analyses revealed four profiles: (1) Non-Alignment: Devaluation (children underestimated their slightly below average competencies; 17.9%); (2) Non-Alignment: Overestimation (children overestimated their slightly below average competencies; 24.7%); (3) Non-Alignment: Underestimation (children slightly underestimated their above average competencies; 24.9%); (4) Alignment: Low Competence (children displayed accurate but slightly below average competencies; 32.5%). Girls were more likely to correspond to profiles 1 and 4, older children and children more frequently involved in physical activity/sport practice were more likely to correspond to profile 3, and younger children were more likely to correspond to profile 2. These results emphasise the importance of considering the alignment between perceived and actual motor competencies. They also indicate that age and physical activity/sport practice were associated with higher competencies, whereas girls and younger children were associated with lower competencies.
Investigating the origins and evolution of a glyphosate‐resistant weed invasion in South America

The global invasion, and subsequent spread and evolution of weeds provides unique opportunities to address fundamental questions in evolutionary and invasion ecology. Amaranthus palmeri is a widespread glyphosate‐resistant (GR) weed in the USA. Since 2015, GR populations of A. palmeri have been confirmed in South America, raising questions about introduction pathways and the importance of pre‐ vs. post‐invasion evolution of GR traits. We used RAD‐sequencing genotyping to characterize genetic structure of populations from Brazil, Argentina, Uruguay and the USA. We also quantified gene copy number of the glyphosate target, 5‐enolpyruvyl‐3‐shikimate phosphate synthase (EPSPS), and the presence of an extrachromosomal circular DNA (eccDNA) replicon known to confer glyphosate resistance in USA populations. Populations in Brazil, Argentina and Uruguay were only weakly differentiated (pairwise FST ≤0.043) in comparison to USA populations (mean pairwise FST =0.161, range =0.068–0.258), suggesting a single major invasion event. However, elevated EPSPS copy number and the EPSPS replicon were identified in all populations from Brazil and Uruguay, but only in a single Argentinean population. These observations are consistent with independent in situ evolution of glyphosate resistance in Argentina, followed by some limited recent migration of the eccDNA‐based mechanism from Brazil to Argentina. Taken together, our results are consistent with an initial introduction of A. palmeri into South America sometime before the 1980s, and local evolution of GR in Argentina, followed by a secondary invasion of GR A. palmeri with the unique eccDNA‐based mechanism from the USA into Brazil and Uruguay during the 2010s.
Systematic Control of Negative Transconductance in Organic Heterojunction Transistor for High-Performance, Low-Power Flexible Ternary Logic Circuits.

Organic multi-valued logic (MVL) circuits can substantially improve the data processing efficiency in highly advanced wearable electronics. Organic ternary logic circuits can be implemented by utilizing the negative transconductance (NTC) of heterojunction transistors (H-TRs). To achieve high-performance organic ternary logic circuits, the range of NTC in H-TRs must be optimized in advance to ensure the well-defined intermediate logic state in ternary logic inverters (T-inverters). Herein, a simple and efficient strategy, which enables the systematic control of the range and position of NTC in H-TRs is presented. Each thickness of p-/n-type semiconductor in H-TRs is adjusted to control the channel conductivity. Furthermore, asymmetric source/drain (S/D) electrode structure is newly developed for H-TRs, which can adjust the amount of hole and electron injection, independently. Based on the semiconductor thickness variation and asymmetric S/D electrodes, the T-inverter exhibits full-swing operation with three distinguishable logic states, resulting in unprecedentedly high static noise margin (≈48% of the ideal value). Moreover, a flexible T-inverter with an ultrathin polymer dielectric is demonstrated, whose operating voltage is less than 8 V. The proposed strategy is fully compatible with the conventional integrated circuit design, which is highly desirable for broad applicability and scalability for various types of T-inverter production.
Photochemical Synthesis of Porous CuFeSe2/Au Heterostructured Nanospheres as SERS Sensor for Ultrasensitive Detection of Lung Cancer Cells and Their Biomarkers

Rapid and sensitive identification of tumor biomarker or cancer cells in their nascent stage based on surface-enhanced Raman scattering (SERS) is still an attractive challenge due to the low molecular affinity for the metal surface, the complexity of the sample, and low-efficiency use of hot spots in one- or two-dimensional geometries. Here, we demonstrated a novel kind of renewable CuFeSe2/Au heterostructured nanospheres that are hierarchically porous for specific and sensitive detection of lung cancer biomarkers of aldehydes and lung cancer cells. The heterostructured nanospheres were constructed by loading an Au shell formed by photoreduction on the CuFeSe2 frameworks. P-aminothiophenol (4-ATP) as a Raman-active probe molecule was first grafted on CuFeSe2/Au nanospheres, and then the gaseous aldehyde molecules were sensitively bonded onto the nanospheres by formation of a C═N bond with a detection limit of 1.0 ppb. Moreover, the resulting folic acid (FA)-conjugated nanospheres have a high SERS activity.
In Vitro Antifungal Combination of Terbinafine with Itraconazole against Isolates of Trichophyton Species

Terbinafine is used as the first-line therapy for dermatophytosis, but the incidence of terbinafine resistance is increasing. A combination of terbinafine with itraconazole was tested using the checkerboard method based on the EUCAST methodology for antifungal susceptibility testing against 9 terbinafine-susceptible and 7 terbinafine-resistant clinical isolates of Trichophyton spp. from India. ABSTRACT Terbinafine is used as the first-line therapy for dermatophytosis, but the incidence of terbinafine resistance is increasing. A combination of terbinafine with itraconazole was tested using the checkerboard method based on the EUCAST methodology for antifungal susceptibility testing against 9 terbinafine-susceptible and 7 terbinafine-resistant clinical isolates of Trichophyton spp. from India. Synergistic interactions were observed for 4/9 of the susceptible isolates, with fractional inhibitory concentration index (FICI) values of 0.3125 to 0.5, and for 4/7 of the resistant isolates, with FICI values of 0.032 to 0.3125.
Oil Yield and Quality Different Varieties of Indian Mustard (Brassica juncea L.) as Influenced by Organic Manures and Biofertilisers

The study was conducted at the Central Research Field of Sam Higginbottom University of Agriculture, Technology and Sciences, Allahabad during 2016-17 and 2017-18. The experiments consisting of two factors viz., 5 varieties and 10 fertiliser treatments was laid out in a factorial randomized block design with replicated thrice. The results of the study revealed that the oil yield was significantly highest with Rani variety while the oil content did not vary significantly amongst different varieties. The fatty acid composition such as palmitic acid, stearic acid, oleic acid, linoleic & linolenic acid, and arachidic acid contents showed non-significant variations amongst varieties. The biochemical characters viz., total chlorophyll, total soluble sugars and proline content was recorded at 45, and 60 DAS were significantly higher in Rani variety. Both protein content and protein yields were also significantly highest in Rani variety. Application of 75% N through vermicompost produced significantly highest oil content and oil yield, protein content and protein yield, biochemical Original Research Article Beenish and Lal; ARRB, 30(3): 1-6, 2018; Article no.ARRB. 43593 2 characters total chlorophyll, total soluble sugars and proline content recorded at 45 and 60 DAS, while palmitic acid, stearic acid and oleic acid were significantly highest with application of recommended dose of chemical fertilisers. Linoleic acid was significantly maximum with fertiliser treatment of 50% N through vermicompost + Azotobacter + Both linolenic and arachidic acid contents remained unaffected by the fertiliser treatments.
Predictors of social distancing compliance in an Australian sample

Abstract Pandemics are associated with high rates of morbidity and mortality, and the coronavirus disease (COVID-19) pandemic has been the most fatal coronavirus outbreak of the 21st century. To reduce person-to-person transmission, interventions such as social distancing have been recommended; however, it is anticipated that 80% compliance is required to control the outbreak. A questionnaire was used to assess the factors related to compliance with social distancing restrictions using a modified version of the Theory of Planned Behavior (TPB) that included participants’ understanding of restrictions. The questionnaire included 18 vignettes (violating, non-violating and ambiguous) to assess participants’ knowledge of the social distancing restrictions and intentions to violate them. Participants were also presented the social distancing restrictions relevant at the time of completion and they were asked to consider the restrictions when anticipating their behavior in the vignettes. In line with the predictions of the TPB, intentions to adhere to restrictions and perceived behavioral control predicted participants’ self-reported behaviors. Further, attitudes (ATT) toward social distancing restrictions and knowledge of the restrictions predicted intentions to adhere to them. Public health messaging should aim to increase the understanding of the restrictions, e.g. through the use of example scenarios of permitted and prohibited behaviors. This would be particularly beneficial when changes are implemented to promote the understanding of the restrictions and positive ATT toward them.
The Influence of Hypercapnia and Atmospheric Pressure on the Pao2/Fio2 Ratio—Pathophysiologic Considerations, a Case Series, and Introduction of a Clinical Tool*

OBJECTIVES: The ratio between Pao2 and Fio2 is used as a marker for impaired oxygenation and acute respiratory distress syndrome classification. However, any discrepancy between Fio2 and o2 fraction in the alveolus affects the Pao2/Fio2 ratio. Correcting the Pao2/Fio2 ratios using the alveolar gas equation may result in an improved reflection of the pulmonary situation. This study investigates the difference between standard and corrected Pao2/Fio2 in magnitude, its correlation with the mortality of acute respiratory distress syndrome classification, and trends over time. DESIGN: A register and a retrospective study combined with the development of a mathematical model to determine the difference between standard and corrected Pao2/Fio2 ratio for various levels of Paco2 and atmospheric pressure. SETTING: ICU in a secondary hospital in The Netherlands. PATIENTS: Patients admitted to the ICU for pneumonia or acute respiratory distress syndrome. Register cohort: January 1, 2010, till March 1, 2020 (n = 1008). Retrospective cohort: March 1, 2020, till June 1, 2020 (n = 34). MEASUREMENTS AND MAIN RESULTS: The register was used to determine the 7-day ICU mortality per acute respiratory distress syndrome classification based on the standard and corrected Pao2/Fio2 ratio. The retrospective dataset correlated the Paco2 with Pao2/Fio2 ratio over time in patients with assumed stable oxygenation. The model demonstrated an increased difference between the standard and corrected Pao2/Fio2 ratios by a lower Fio2 and atmospheric pressure and higher Pao2 and Paco2. Reclassification of severe acute respiratory distress syndrome resulted in an increase in mortality from 28.1% for standard Pao2/Fio2 to 30.6% for corrected Pao2/Fio2 ratios. Acute Physiology and Chronic Health Evaluation scores correlated better with 7-day ICU-mortality when corrected Pao2/Fio2 ratio was used for classification. For patients with Fio2 less than 50% (n = 55), change in Paco2 correlated with change in Pao2/Fio2 ratio (r = –0.388; p = 0.003). INTERVENTIONS: A corrected Pao2/Fio2 ratio was calculated. CONCLUSIONS: Correcting the Pao2/Fio2 ratio for the alveolar gas equation predominantly affects patients with high ratios between Pao2 and Fio2 and Paco2 and at low atmospheric pressure. Using the corrected Pao2/Fio2 ratio for acute respiratory distress syndrome classification results in improved correlation with the 7-day ICU mortality and increases generalization among acute respiratory distress syndrome studies. The authors provide a free, web-based tool.