Structures and Vibrational Spectra of CH,OCH,CH,OH : The

Ab initio calculations at the MP2/6-31G* and MP2/6-31G*//6-31G* levels have been carried out for the monomer of 2-methoxyethanol (CH,OCH,CH,OH). The MP2/6-31G* results indicate that the two more stable conformers (tGg’ and gGg‘) display intramolecular hydrogen bonds directed from the hydroxy H atom to one of the lone pairs of the ether 0 atom, and that the tGg’ conformer is 6.3 kJ mol-’ more stable than the gGg’ conformer. As the MP2/6-31G* and MP2/6-3lG*//6-31G* calculations do not yield results differing by more than a few tenths of a kJ mol-‘, it is concluded that the structure-sensitive and the dynamic correlation corrections are far from being additive. While the optimization of geometry for the correlated wavefunction generally leads to increase of bond lengths and reduction of bond angles, on the whole the geometrical parameters undergo similar changes in different conformers. Ab initio harmonic 6-31G* derived force fields were used to perform normal mode analyses for the more stable conformers. The calculated v(CH) frequencies are found to correlate linearly with some of the ab initio calculated CH bond lengths. An interpretation of the FTIR and Raman spectra for the liquid phase consonant with the structural and vibrational ab initio results is presented. Two spectral features observed both in Raman and in FTIR spectra and associated with v(0H) in monomeric species are ascribed to conformers, in accord with the theoretical and experimental results. On the whole, both the structural and the vibrational results presented point to a distinction between the hydrogen-bonded G-type conformers (tGg’ and gGg‘) and the higher energy T-type conformers (tTg and tTt)

Hydrogen-Bonded Dimers of CH3OCH2CH2OH: Ab Initio Structures and Multivariate Analysis

Structures and vibrational frequencies of relevant hydrogen-bonded dimers of 2-methoxyethanol are obtained at the 3-21G*//Ah41 level (the 3-21G* basis set included polarization functions deliberately added to second period atoms) and the results analyzed by standard multivariate methods. Dimers built from the same pair of isolated monomers belong to the same homologous series. The most stable dimer is obtained from the most stable conformations of both monomers, has a 10-membered intermolecular ring with a boat-chairboat conformation, and presents a zero dipole moment. In addition, the most stable dimers of the three homologous series have 10-membered rings with relatively symmetric conformations and zero or very low dipole moments. The energies of the monomers in these dimers-monomers with geometries frozen in the dimer-are close to the isolated and relaxed monomers energies. Generally speaking, OH 0 and CH 0 hydrogen bonds are found to contribute appreciably for the stability of the dimers. In particular, for the second most stable dimer, two of the three CH -0 hydrogen bonds are shorter than the intramolecular OH- 0 bond for the isolated monomer. Multivariate analysis of all the results shows that the 0. *H-0 angle is highly correlated with the H-0 bond length and that the COC and OCC angles are also highly correlated for both monomers, hence confirming that each monomer in a dimer keeps essentially the same conformation it has in the isolated monomer. The first and second principal components include all the highly correlated variables and account for 45% of the total variance. 3-D plots of the three most important principal components confirm a strong structural resemblance both for 10-membered ring dimers of homomeric series, Le., formed by the same monomers, and for the more stable dimers in each homologous series. In addition, among the heteromeric dimers with seven membered rings, the ones whose first conformation is G or G’ are less stable and located in a separate group

In situ synthesis of magnetite nanoparticles in carrageenan gels

Magnetite nanoparticles have been successfully synthesized in the presence of carrageenan polysaccharides using an in situ coprecipitation method. Iron coordination to the sulfate groups of the polysaccharide was confirmed by FTIR. The polysaccharide type ( , é, or ì) and concentration have been varied and their effects on particle morphology and chemical stability of the resultant nanocomposite investigated. The presence of carrageenan induces the formation of smaller particles, compared to those formed in the absence of polymer, and their average size depends on the nature and concentration of the polysaccharide used. The chemical stability of magnetite nanoparticles toward oxidation was also seen to depend on biopolymer type with magnetite formed in é-carrageenan showing the highest chemical stability. A general tendency toward lower stability is observed as the polysaccharide concentration is increased. It is suggested that magnetite chemical stability in the carrageenan composites is determined by a fine balance between particle size and gel strength, the latter determining oxygen diffusion rates through the medium

Pulegone and Eugenol Oral Supplementation in Laboratory Animals: Results from Acute and Chronic Studies

Essential oils are natural compounds used by humans for scientific purposes due to their wide range of properties. Eugenol is mostly present in clove oil, while pulegone is the main constituent of pennyroyal oil. To guarantee the safe use of eugenol and pulegone for both humans and animals, this study addressed, for the first time, the effects of these compounds, at low doses (chronic toxicity) and high doses (acute toxicity), in laboratory animals. Thirty-five FVB/n female mice were randomly assigned to seven groups (n = 5): group I (control, non-additive diet); group II (2.6 mg of eugenol + 2.6 mg of pulegone); group III (5.2 mg of eugenol + 5.2 mg of pulegone); group IV (7.8 mg of eugenol + 7.8 mg of pulegone); group V (7.8 mg of eugenol); group VI (7.8 mg of pulegone); and group VII (1000 mg of eugenol + 1000 mg of pulegone). The compounds were administered in the food. Groups I to VI were integrated into the chronic toxicity study, lasting 28 days, and group VII was used in the acute toxicity study, lasting 7 days. Animals were monitored to assess their general welfare. Water and food intake, as well as body weight, were recorded. On the 29th day, all animals were euthanized by an overdose of ketamine and xylazine, and a complete necropsy was performed. Blood samples were collected directly from the heart for microhematocrit and serum analysis, as well as for comet assay. Organs were collected, weighed, and fixed in formaldehyde for further histological analysis and enzymatic assay. Eugenol and pulegone induced behavioral changes in the animals, namely in the posture, hair appearance and grooming, and in mental status. These compounds also caused a decrease in the animals' body weight, as well as in the food and water consumption. A mortality rate of 20% was registered in the acute toxicity group. Both compounds modulated the serum levels of triglycerides and alanine aminotransferase. Eugenol and pulegone induced genetic damage in all animals. Eugenol increased the activity of the CAT enzyme. Both compounds increased the GR enzyme at the highest dose. Moreover, pulegone administered as a single compound increased the activity of the GST enzyme. Histopathological analysis revealed inflammatory infiltrates in the lungs of groups II, III, and IV. The results suggest that eugenol and pulegone may exert beneficial or harmful effects, depending on the dose, and if applied alone or in combination

SARS-CoV-2 air and surface contamination in residential settings

© The Author(s) 2022. Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.SARS-CoV-2 transmission occurs mainly indoors, through virus-laden airborne particles. Although the presence and infectivity of SARS-CoV-2 in aerosol are now acknowledged, the underlying circumstances for its occurrence are still under investigation. The contamination of domiciliary environments during the isolation of SARS-CoV-2-infected patients in their respective rooms in individual houses and in a nursing home was investigated by collecting surface and air samples in these environments. Surface contamination was detected in different contexts, both on high and low-touch surfaces. To determine the presence of virus particles in the air, two sampling methodologies were used: air and deposition sampling. Positive deposition samples were found in sampling locations above the patient's height, and SARS-CoV-2 RNA was detected in impactation air samples within a size fraction below 2.5 μm. Surface samples rendered the highest positivity rate and persistence for a longer period. The presence of aerosolized SARS-CoV-2 RNA occurred mainly in deposition samples and closer to symptom onset. To evaluate the infectivity of selected positive samples, SARS-CoV-2 viability assays were performed, but our study was not able to validate the virus viability. The presented results confirm the presence of aerosolized SARS-CoV-2 RNA in indoor compartments occupied by COVID-19 patients with mild symptoms, in the absence of aerosol-generating clinical procedures.This Project has been partially supported by Portuguese national funds via Fundação para a Ciência e a Tecnologia—Ministério da Ciência, Tecnologia e Ensino Superior (FCT-MCTES), under Project 679 Research4Covid19, UIDB/04539/2020 and UIDP/04539/2020.info:eu-repo/semantics/publishedVersio

Učinci ekstrakta Cytinus hypocistis (L.) L. u životinjskom modelu neoplazije inducirane papiloma virusom

Infections with certain types of papillomavirus, such as the human papillomavirus 16 (HPV16), are associated with the development of preneoplastic lesions and cancers of the anogenital, and head and neck regions. Cytinus hypocistis (L.) L. extracts are composed of substances presenting antiproliferative, antioxidant, anti-inflammatory and antibacterial properties, which might be promising as new therapeutic compounds. This study analysed the influence of topical application of an extract obtained from C. hypocistis (CH) on K14-HPV16 and FVB/n mice to evaluate its therapeutic and toxicological properties. To achieve the study goals, 30 female mice, 33–37 weeks old, were divided into six groups (n=5/group): I (HPV+CH3.1); II (HPV+CH6.2); III (HPV+CH12.4); IV (FVB/n+CH12.4); V (HPV+control) and VI (FVB/n+-control). CH was applied topically to both ears for 28 days. After this period, all animals were sacrificed for samples collection. Skin lesions were classified histologically. Toxicological parameters included haematological and biochemical blood markers, and hepatic oxidative stress analysis. Transgenic animals showed a decrease in mean body weight regardless of the concentration of extract applied. The extract had no influence on physiological parameters, organ weight, or biochemical and oxidative stress parameters. Histology demonstrated the presence of proliferative epithelial lesions in the skin and oral mucosa of K14-HPV16 mice, with no association with the application of this extract. Overall, the application of CH extract had no influence on the skin lesions and was well tolerated by the animals in these concentrations.Infekcije određenim vrstama papiloma virusa, poput humanog papiloma virusa 16 (HPV16), povezane su s razvojem preneoplastičnih lezija i karcinoma anogenitalnog područja i područja glave i vrata. Ekstrakti Cytinus hypocistis (CH) sadrže tvari koje pokazuju antiproliferativna, antioksidativna, protuupalna i antibakterijska svojstva te bi stoga mogle predstavljati nove, obećavajuće terapijske spojeve. Cilj je ovog rada bio analizirati utjecaj topikalne primjene ekstrakta dobivenog iz C. hypocistis (L.) L. na K14-HPV16 i FVB/n miševima za procjenu njegovih terapijskih i toksikoloških svojstava. Za postizanje ciljeva istraživanja, trideset ženki miševa starosti 33-37 tjedana podijeljeno je u šest skupina (n=5/ skupini): I (HPV+CH3,1); II (HPV+CH6,2); III (HPV+CH12,4); IV (FVB/n+CH12,4); V (HPV+kontrola) i VI (FVB/n+kontrola). CH je tijekom 28 dana topikalno primijenjen na oba uha. Nakon tog razdoblja sve životinje su žrtvovane u svrhu prikupljanja rezulata. Lezije kože su histološki klasificirane. Toksikološki parametri uključivali su hematološke i biokemijske markere krvi te analizu oksidativnog stresa jetre. Transgenične životinje pokazale su smanjenje srednje tjelesne mase, bez obzira na primijenjenu koncentraciju ekstrakta. Ekstrakt nije utjecao na fiziološke parametre, masu organa ili parametre biokemijskog i oksidativnog stresa. Histološki je dokazana prisutnost proliferativnih epitelnih lezija na koži i oralnoj sluznici K14-HPV16 miševa, bez povezanosti s primjenom ovog ekstrakta. Općenito, primjena CH ekstrakta nije utjecala na lezije kože te su ga životinje dobro podnosile u primijenjenim koncentracijama

Orienting asymmetries and lateralized processing of sounds in humans

<p>Abstract</p> <p>Background</p> <p>Lateralized processing of speech is a well studied phenomenon in humans. Both anatomical and neurophysiological studies support the view that nonhuman primates and other animal species also reveal hemispheric differences in areas involved in sound processing. In recent years, an increasing number of studies on a range of taxa have employed an orienting paradigm to investigate lateralized acoustic processing. In this paradigm, sounds are played directly from behind and the direction of turn is recorded. This assay rests on the assumption that a hemispheric asymmetry in processing is coupled to an orienting bias towards the contralateral side. To examine this largely untested assumption, speech stimuli as well as artificial sounds were presented to 224 right-handed human subjects shopping in supermarkets in Germany and in the UK. To verify the lateralized processing of the speech stimuli, we additionally assessed the brain activation in response to presentation of the different stimuli using functional magnetic resonance imaging (fMRI).</p> <p>Results</p> <p>In the naturalistic behavioural experiments, there was no difference in orienting behaviour in relation to the stimulus material (speech, artificial sounds). Contrary to our predictions, subjects revealed a significant left bias, irrespective of the sound category. This left bias was slightly but not significantly stronger in German subjects. The fMRI experiments confirmed that the speech stimuli evoked a significant left lateralized activation in BA44 compared to the artificial sounds.</p> <p>Conclusion</p> <p>These findings suggest that in adult humans, orienting biases are not necessarily coupled with lateralized processing of acoustic stimuli. Our results – as well as the inconsistent orienting biases found in different animal species – suggest that the orienting assay should be used with caution. Apparently, attention biases, experience, and experimental conditions may all affect head turning responses. Because of the complexity of the interaction of factors, the use of the orienting assay to determine lateralized processing of sound stimuli is discouraged.</p

The red seaweed Grateloupia turuturu prevents epidermal dysplasia in HPV16-transgenic mice

Abstract: The role of dietary profiles in promoting or reducing the risk of multiple types of cancer is increasingly clear, driving the search for balanced foods and nutraceuticals. The red seaweed Grateloupia turuturu has been used as human food showing a balanced nutritional profile. This study aims to test in vivo chemopreventive effects of G. turuturu against cutaneous pre-malignant lesions in transgenic mice for the human papillomavirus type 16 (HPV16). Forty-four female HPV+/− or HPV−/− mice received a standard diet or were supplemented with 10% G. turuturu for 22 consecutive days. Cutaneous lesions (ear and chest skin) were identified histologically. Complementarily, the weights and histology of internal organs as well as blood biochemical and DNA integrity parameters were also assessed. G. turuturu consistently reduced the incidence of epidermal dysplasia induced by HPV16 on both cutaneous sites. Moreover, biochemical, DNA integrity and histological analyses confirmed G. turuturu edibility as no signs of toxicity were found. Dietary supplementation with G. turuturu is an effective and safe chemopreventive strategy in this model

Search for New Physics with Jets and Missing Transverse Momentum in pp collisions at sqrt(s) = 7 TeV

A search for new physics is presented based on an event signature of at least three jets accompanied by large missing transverse momentum, using a data sample corresponding to an integrated luminosity of 36 inverse picobarns collected in proton--proton collisions at sqrt(s)=7 TeV with the CMS detector at the LHC. No excess of events is observed above the expected standard model backgrounds, which are all estimated from the data. Exclusion limits are presented for the constrained minimal supersymmetric extension of the standard model. Cross section limits are also presented using simplified models with new particles decaying to an undetected particle and one or two jets