Theoretical study of beryllium borohydride Be(BH₄)₂

Ab initio calculations using the B3LYP and CCSD(T) methods were employed in this work to explore the most stable structure of the intriguing compound Be(BH₄)₂, for which as many as seven different structures have been proposed in the literature. Use of the B3LYP density functional method with several large basis sets predicts the classic D[subscript 2d] structure to be the lowest energy form, but with a D[subscript 3d] configuration having an energy minimum only 353 cm⁻¹ higher in energy. Potential energy surfaces were calculated using BH₄ torsional and tumbling coordinates and these showed a low energy barrier of 553 cm⁻¹ for interconversion of the two forms. Similar calculations were done using the CCSD(T) method, which is usually considered the "gold standard" of quantum calculations. These were much more time intensive and gave the reverse ordering, with the D[subscript 3d] configuration 90 cm⁻¹ lower in energy than the D[subscript 2d] form. In all cases, inclusion of zero point energy calculated for both isomers tended to lower the ground state energy of the D[subscript 3d] structure relative to that of the D[subscript 2d] form. It is concluded that the D[subscript 3d] structure is the most stable form of Be(BH₄)₂ but that a substantial fraction of the molecules exist in the D[subscript 2d] form in the room temperature vapor. Recent versions of the Gaussian program used in this work allow calculations of anharmonic properties of a molecule and these were done to predict more accurate vibration-rotation parameters as well as infrared and Raman intensities. These were employed in a reexamination of several earlier experimental infrared spectra. Comparison of the predicted and experimental spectra of Be(BH₄)₂ vapor shows the clear presence of both forms in the room temperature vapor. When Be(BH₄)₂ is isolated in an argon matrix at 20 K, only infrared features attributable to the D[subscript 3d] form remain, a result consistent with the predictions of the CCSD(T) calculations. Previous infrared spectra of the vapor at 0.0015 cm⁻¹ resolution showed no resolvable vibration-rotation transitions, but concurrent studies in a cold jet revealed many sharp lines with width comparable to the resolution. The jet spectra were quite limited in range however, and efforts to simulate these using theoretical vibration-rotation parameters were unsuccessful. Possible reasons for the extreme congestion of features in both the jet and room temperature spectra are discussed

SARS-CoV-2 susceptibility and COVID-19 disease severity are associated with genetic variants affecting gene expression in a variety of tissues

Variability in SARS-CoV-2 susceptibility and COVID-19 disease severity between individuals is partly due to genetic factors. Here, we identify 4 genomic loci with suggestive associations for SARS-CoV-2 susceptibility and 19 for COVID-19 disease severity. Four of these 23 loci likely have an ethnicity-specific component. Genome-wide association study (GWAS) signals in 11 loci colocalize with expression quantitative trait loci (eQTLs) associated with the expression of 20 genes in 62 tissues/cell types (range: 1:43 tissues/gene), including lung, brain, heart, muscle, and skin as well as the digestive system and immune system. We perform genetic fine mapping to compute 99% credible SNP sets, which identify 10 GWAS loci that have eight or fewer SNPs in the credible set, including three loci with one single likely causal SNP. Our study suggests that the diverse symptoms and disease severity of COVID-19 observed between individuals is associated with variants across the genome, affecting gene expression levels in a wide variety of tissue types

Surgical site infection after gastrointestinal surgery in high-income, middle-income, and low-income countries: a prospective, international, multicentre cohort study

Background: Surgical site infection (SSI) is one of the most common infections associated with health care, but its importance as a global health priority is not fully understood. We quantified the burden of SSI after gastrointestinal surgery in countries in all parts of the world. Methods: This international, prospective, multicentre cohort study included consecutive patients undergoing elective or emergency gastrointestinal resection within 2-week time periods at any health-care facility in any country. Countries with participating centres were stratified into high-income, middle-income, and low-income groups according to the UN's Human Development Index (HDI). Data variables from the GlobalSurg 1 study and other studies that have been found to affect the likelihood of SSI were entered into risk adjustment models. The primary outcome measure was the 30-day SSI incidence (defined by US Centers for Disease Control and Prevention criteria for superficial and deep incisional SSI). Relationships with explanatory variables were examined using Bayesian multilevel logistic regression models. This trial is registered with ClinicalTrials.gov, number NCT02662231. Findings: Between Jan 4, 2016, and July 31, 2016, 13 265 records were submitted for analysis. 12 539 patients from 343 hospitals in 66 countries were included. 7339 (58·5%) patient were from high-HDI countries (193 hospitals in 30 countries), 3918 (31·2%) patients were from middle-HDI countries (82 hospitals in 18 countries), and 1282 (10·2%) patients were from low-HDI countries (68 hospitals in 18 countries). In total, 1538 (12·3%) patients had SSI within 30 days of surgery. The incidence of SSI varied between countries with high (691 [9·4%] of 7339 patients), middle (549 [14·0%] of 3918 patients), and low (298 [23·2%] of 1282) HDI (p < 0·001). The highest SSI incidence in each HDI group was after dirty surgery (102 [17·8%] of 574 patients in high-HDI countries; 74 [31·4%] of 236 patients in middle-HDI countries; 72 [39·8%] of 181 patients in low-HDI countries). Following risk factor adjustment, patients in low-HDI countries were at greatest risk of SSI (adjusted odds ratio 1·60, 95% credible interval 1·05–2·37; p=0·030). 132 (21·6%) of 610 patients with an SSI and a microbiology culture result had an infection that was resistant to the prophylactic antibiotic used. Resistant infections were detected in 49 (16·6%) of 295 patients in high-HDI countries, in 37 (19·8%) of 187 patients in middle-HDI countries, and in 46 (35·9%) of 128 patients in low-HDI countries (p < 0·001). Interpretation: Countries with a low HDI carry a disproportionately greater burden of SSI than countries with a middle or high HDI and might have higher rates of antibiotic resistance. In view of WHO recommendations on SSI prevention that highlight the absence of high-quality interventional research, urgent, pragmatic, randomised trials based in LMICs are needed to assess measures aiming to reduce this preventable complication

A first update on mapping the human genetic architecture of COVID-19

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ZnO Nanocomposites of Juniperus procera and Dodonaea viscosa Extracts as Antiproliferative and Antimicrobial Agents

Cancer and microbial infections constitute a major burden and leading cause of death globally. The development of therapeutic compounds from natural products is considered a cornerstone in drug discovery. Therefore, in the present study, the ethanolic extract and the fractions of Dodonaea viscosa and Juniperus procera were evaluated for anticancer and antimicrobial activities. It was found that two fractions, JM and DC, exhibited promising anticancer and antimicrobial activities. The JM and DC fractions were further modified into ZnO nanocomposites, which were characterized by SEM, XRD, TGA, and EDX. It was noted that the synthesized nanocomposites displayed remarkable enhancement in cytotoxicity as well as antibacterial activity. Nanocomposite DC&ndash;ZnO NRs exhibited cytotoxicity with IC50 values of 16.4 &plusmn; 4 (HepG2) and 29.07 &plusmn; 2.7 &mu;g/mL (HCT-116) and JM&ndash;ZnO NRs with IC50 values of 12.2 &plusmn; 10.27 (HepG2) and 24.1 &plusmn; 3.0 &mu;g/mL (HCT-116). In addition, nanocomposites of DC (i.e., DC&ndash;ZnO NRs) and JM (i.e., JM&ndash;ZnO NRs) displayed excellent antimicrobial activity against Staphylococcus aureus with MICs of 2.5 and 1.25 &mu;g/mL, respectively. Moreover, these fractions and nanocomposites were tested for cytotoxicity against normal fibroblasts and were found to be non-toxic. GC-MS analysis of the active fractions were also carried out to discover the possible phytochemicals that are responsible for these activities

Experimental and Theoretical Investigations on the Use of Pumpkin Peel as a Sustainable Biomass Anticorrosion Agent for Aluminum in HCl Solutions

The sustainable plant-derived biomass are now understood to be important sources for the prevention of corrosion in metallic alloys. This study examined the effect of a potential novel low-cost, low-toxicity inhibitor utilizing pumpkin peel extract (PPE) on aluminum corrosion hydrochloric acid 1M HCl medium. Several experimental methods were used to investigate the inhibitor effect of PPE which include, AFM-XPS surface analysis, electrochemical studies (electrochemical impedance spectroscopy-electrochemical frequency modulation-potentiodynamics), and weight loss procedures. According to the weight loss results, when PPE is introduced to a 1M HCl solution, the inhibitory performance rises up to 95.42% with an increase in PPE concentration in the range of 0–300 ppm at 25°C. Potentiodynamic results showed the investigated PPE inhibitor is a mixed-type inhibitor. Corrosion inhibition at different temperatures was also examined, and the thermodynamic activation parameters were identified. It was found that the adsorption of the inhibitor on the aluminum followed the Langmuir and kinetic isotherm models. Quantum chemical indices contributed to a greater comprehension of the inhibitory mechanism. To investigate the configurational adsorption performance of the investigated PPE on the aluminum surface, molecular dynamics (MD) simulations were carried out

ZnO Nanocomposites of <i>Juniperus procera</i> and <i>Dodonaea viscosa</i> Extracts as Antiproliferative and Antimicrobial Agents

Cancer and microbial infections constitute a major burden and leading cause of death globally. The development of therapeutic compounds from natural products is considered a cornerstone in drug discovery. Therefore, in the present study, the ethanolic extract and the fractions of Dodonaea viscosa and Juniperus procera were evaluated for anticancer and antimicrobial activities. It was found that two fractions, JM and DC, exhibited promising anticancer and antimicrobial activities. The JM and DC fractions were further modified into ZnO nanocomposites, which were characterized by SEM, XRD, TGA, and EDX. It was noted that the synthesized nanocomposites displayed remarkable enhancement in cytotoxicity as well as antibacterial activity. Nanocomposite DC–ZnO NRs exhibited cytotoxicity with IC50 values of 16.4 ± 4 (HepG2) and 29.07 ± 2.7 μg/mL (HCT-116) and JM–ZnO NRs with IC50 values of 12.2 ± 10.27 (HepG2) and 24.1 ± 3.0 μg/mL (HCT-116). In addition, nanocomposites of DC (i.e., DC–ZnO NRs) and JM (i.e., JM–ZnO NRs) displayed excellent antimicrobial activity against Staphylococcus aureus with MICs of 2.5 and 1.25 μg/mL, respectively. Moreover, these fractions and nanocomposites were tested for cytotoxicity against normal fibroblasts and were found to be non-toxic. GC-MS analysis of the active fractions were also carried out to discover the possible phytochemicals that are responsible for these activities

Phytosynthesis via wasted onion peel extract of samarium oxide/silver core/shell nanoparticles for excellent inhibition of microbes

The aqueous onion peel extract (OPE) was used to synthesize silver nanoparticles (Ag-onion), samarium oxide nanoparticles (Sm2O3-onion), and silver/samarium oxide core/shell nanoparticles (Ag@Sm2O3-onion). The produced nanoparticles were characterized by thermal gravimetric analysis (TGA), infrared spectra (FT-IR), absorption spectra (UV–Vis), energy band gap, X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD), zeta potential, and transmission electron microscopy (TEM). OPE and NPs were tested for the disinfection of some water microbes. XRD analysis exhibited an amorphous structure of samarium oxide in both Sm2O3-onion and Ag@ Sm2O3-onion. The isolated bacteria from the water sample were Bacillus subtilis (OQ073500) and Escherichia coli (MW534699), while the isolated fungi were Alternaria brassicae (MZ266540), Aspergillus flavus (MT550030), Aspergillus penicillioides (MW957971), Pythium ultimum (MW830915), Verticillium dahlia (MW830379), Fusarium acuminatum (MZ266538), Candida albicans (MW534712), and Candida parapsilosis (MW960416). High levels of antimicrobial activity were seen in both the nanoparticles and the aqueous onion peel extract. Based on experimental results, Ag@Sm2O3 demonstrated the highest activity as an effective disinfectant, indicating the effectiveness of the modification process

Surgical site infection after gastrointestinal surgery in children : an international, multicentre, prospective cohort study

Introduction Surgical site infection (SSI) is one of the most common healthcare-associated infections (HAIs). However, there is a lack of data available about SSI in children worldwide, especially from low-income and middle-income countries. This study aimed to estimate the incidence of SSI in children and associations between SSI and morbidity across human development settings. Methods A multicentre, international, prospective, validated cohort study of children aged under 16 years undergoing clean-contaminated, contaminated or dirty gastrointestinal surgery. Any hospital in the world providing paediatric surgery was eligible to contribute data between January and July 2016. The primary outcome was the incidence of SSI by 30 days. Relationships between explanatory variables and SSI were examined using multilevel logistic regression. Countries were stratified into high development, middle development and low development groups using the United Nations Human Development Index (HDI). Results Of 1159 children across 181 hospitals in 51 countries, 523 (45 center dot 1%) children were from high HDI, 397 (34 center dot 2%) from middle HDI and 239 (20 center dot 6%) from low HDI countries. The 30-day SSI rate was 6.3% (33/523) in high HDI, 12 center dot 8% (51/397) in middle HDI and 24 center dot 7% (59/239) in low HDI countries. SSI was associated with higher incidence of 30-day mortality, intervention, organ-space infection and other HAIs, with the highest rates seen in low HDI countries. Median length of stay in patients who had an SSI was longer (7.0 days), compared with 3.0 days in patients who did not have an SSI. Use of laparoscopy was associated with significantly lower SSI rates, even after accounting for HDI. Conclusion The odds of SSI in children is nearly four times greater in low HDI compared with high HDI countries. Policies to reduce SSI should be prioritised as part of the wider global agenda.Peer reviewe