Energy and spectroscopic parameters of neutral and cations isomers of the CnH2 (n = 2-6) families using high-level ab-initio approaches.

Cationic species, previously detected from ion-induced desorption of solid methane by plasma desorption mass spectrometry (PDMS), and neutral species, are investigated using high-level ab-initio approaches. From a set of 25 cationic and 26 neutral structures belonging to CnH2 (n = 2-6) families, it was obtained the energy, rotational constants, harmonic vibrational frequency, charge distribution and excitation energies. The ZPVE-corrected energies, at CCSD(T)-F12; CCSD(T)-F12/RI/(cc-pVTZ-F12, cc-pVTZ-F12-CABS, cc-pVQZ/C) (n = 2-5) and CCSD(T)/cc-pVTZ (n = 6) levels, reveal that the topology of the most stable isomer vary with n and the charge. Out of 674 harmonic frequencies, those with maximum intensity are generally in the 3000-3500 cm-1 range. Analysis of 169 vertical transition energies calculated with the EOM-CCSD approach, suggest three C6H2 species as potential carriers of the diffuse interstellar bands (DIB). Systematic comparison of properties between neutral and cationic species can assist in the structural description of complex matrices.

Paving the way forward: Escherichia coli bacteriophages in a One Health approach.

Escherichia coli is one of the most notorious pathogens for its ability to adapt, colonize, and proliferate in different habitats through a multitude of acquired virulence factors. Its presence affects the food-processing industry and causes food poisoning, being also a major economic burden for the food, agriculture, and health sectors. Bacteriophages are emerging as an appealing strategy to mitigate bacterial pathogens, including specific E. coli pathovars, without exerting a deleterious effect on humans and animals. This review globally analyzes the applied research on E. coli phages for veterinary, food, and human use. It starts by describing the pathogenic E. coli pathotypes and their relevance in human and animal context. The idea that phages can be used as a One Health approach to control and interrupt the transmission routes of pathogenic E. coli is sustained through an exhaustive revision of the recent literature. The emerging phage formulations, genetic engineering and encapsulation technologies are also discussed as a means of improving phage-based control strategies, with a particular focus on E. coli pathogens.

Single-camera photogrammetry using a mobile phone for low-cost documentation of corpses.

Photogrammetry is a technique for studying and defining objects' shape, dimension, and position in a three-dimensional space using measurements obtained from two-dimensional photographs. It has gained popularity following the development of computer graphics technologies and has been applied to various branches of medicine. In this study, the authors present a method for low-cost photorealistic documentation of corpses during autopsy using single-camera photogrammetry with a mobile phone. Besides representing the body by demonstrating the injured and non-injured body parts as control, evidencing the body parts on a 3D reconstruction allows easy explanation to nonmedical experts such as lawyers.

Aggregation-Induced Emission (AIE) in Polymers: Effect of Polymer size on the Fluorescence of Low Molecular Weight PEG and PPG.

Aggregation-induced emission (AIE) is a fascinating phenomenon where specific molecules exhibit enhanced fluorescence upon aggregation. This unique property has revolutionized the design and development of new fluorescent materials for different applications, from biosensors and organic light-emitting diodes (OLEDs) to biomedical imaging and diagnostics. Researchers are creating sensitive and selective sensing platforms, opening new avenues in material science and engineering by harnessing the potential of AIE. To expand the knowledge in this field, this study explored the aggregation-induced emission (AIE) properties of two polymers, namely polyethylene glycol (PEG) and polypropylene glycol (PPG) of low molecular weight (MW) using fluorescence spectroscopy and absorbance (UV). PEG-300 and PPG-725 were the most fluorescent polymers at UV of the ten investigated. Interestingly, AIE did not correlate linearly with molecular weight (MW), and monobutyl ether substitution in PEG with a similar MW substantially altered its AIE. Furthermore, fluorescence precisely quantified low polymer concentrations in water, and non-aqueous solvents suppressed AIE, suggesting potential for AIE manipulation. These findings enhance our understanding of AIE in polymers, fostering the development of novel materials for applications such as biosensors.

Fracture rate and risk factors associated with the fracture of narrow diameter implants: A long-term retrospective analysis.

OBJECTIVES: The objective of this long-term retrospective study was to evaluate the fracture rate and the risk factors associated with the fracture of 3.3 mm narrow diameter implants (NDIs). MATERIALS AND METHODS: A total of 524 records of patients rehabilitated with 3.3 mm NDIs between 1997 and 2015 were assessed. Data on patients, implants, and prostheses were collected, and descriptive analysis of the variables was performed. NDIs were separated into 2 groups: "fractured" and "non-fractured", and a multilevel logistic regression model was applied to identify the risk factors associated with NDI fracture. RESULTS: Eighty-four patients were removed from the analysis for interrupting follow-up or presenting failures other than fractures. Of the 440 patients included (64.66 ± 13.4 years), 272 were females (61.8%), and 168 males (38.2%), and mean follow-up time was 129 ± 47.1 months. Of the 1428 NDIs, 15 (1.05%) in 9 patients (2.04%) fractured during the studied period. Ten fractures (66.66%) happened in 6 patients (66.66%) showing signs of parafunction. NDI with modified sandblasted, large grit, acid-etched surface was the only implant variable to show a protective statistical significance (p = .0439). CONCLUSIONS: NDI fracture was a rare event in the studied sample. NDIs manufactured with modified sandblasted, large grit, acid-etched surface may provide extra protection against NDI fracture. Patient-specific factors and implant characteristics should be carefully considered to limit the risk of fracture of 3.3 mm NDIs.

Alveolar ridge bone changes in patients treated with the split-crest technique with simultaneous implant placement: A retrospective longitudinal observational study.

OBJECTIVES: To investigate long-term alveolar ridge bone changes in patients treated with the split-crest technique (SCT) with simultaneous implant placement. MATERIALS AND METHODS: Alveolar ridge width (ARW) was measured with a caliper immediately before (ARW1) and after SCT (ARW2) with a caliper. Existing CBCT scans taken at least 5 years postoperatively were used to assess the healed ARW (ARWF), buccal bone thickness (BBT), and lingual/palatal bone thickness (L/PBT) at 0, 3, and 5 mm apically from implant platform level (IPL). The distance between IPL and buccal bone crest (IPL-BBC) was also measured. Findings were compared with Wilcoxon and Student's t tests (p < .05). RESULTS: Records of thirty patients with 85 implants were included. Eleven patients (31 implants) presented CBCT scans taken in two separate occasions, resulting in 116 measurements. Tomographic follow-up ranged from 5 to 18 years (11.5 ± 4.18 years). Mean ARW increased from 3.2 ± 0.6 to 6.6 ± 0.48 mm after SCT, but significantly reduced overtime to 4.46 ± 0.83 mm (ARWF) (p < .0001). Mean BBT was 0.5 ± 0.9, 1.3 ± 0.9, and 2.0 ± 1.2 mm, while mean L/PBT was 0.9 ± 0.7, 1.6 ± 0.9, and 2.1 ± 1.0 mm at 0, 3, and 5 mm from IPL, respectively. IPL-BBC distance varied up to 8.7 mm (1.4 ± 2.0 mm), with 56/116 measurements (51/85 implants) showing IPL-BBC = 0 mm. CONCLUSION: Although SCT with simultaneous implant placement can predictably increase ARW postoperatively, ARW tended to significantly reduce over time, due to reductions in BBT and L/PBT, especially coronally. Nonetheless, 60% of the implants still presented some buccal bone at IPL.

Comparison of the efficiency of initial dental alignment with Invisalign® aligners changed every 7 or 14 days in mature adults: Randomized clinical trial.

OBJECTIVE: To compare the anterior crowding correction after sequential use of the first 5 aligners between two aligner exchange protocols (7 and 14 days) in mature adult patients. MATERIALS AND METHODS: Thirty-six patients over 35 years who received orthodontic treatment with Invisalign® were randomly allocated to two different aligner replacement sequence protocols: Group 1: exchange every 7 days (n = 18); and Group 2: exchange every 14 days (n = 18). All patients were scanned with iTero Element 5D® (Align Technology) in two treatment times: at pre-treatment (T1) and after using the first five aligners (T2). Little's Irregularity Index (LII) and arch widths were evaluated with OrthoCAD software. Intra and intergroup comparisons were performed with the dependent and independent t-tests. The results were considered significant for P < .05. RESULTS: Thirty-five patients completed the study. Both groups' maxillary and mandibular Irregularity Indexesi were significantly lower at T2. There was no significant difference in inter-canine, inter-premolar, and intermolar distances. G2 (14 days) presented a greater decrease in mandibular irregularity than G1 (7 days). CONCLUSION: Both exchange protocols (7 and 14 days) effectively correct anterior crowding in the initial phase of orthodontic treatment with aligners in mature adult patients. However, the 14-day exchange protocol provided a greater correction in mandibular anterior crowding in the evaluated period than the 7-day exchange protocol.

Antifungal chemosensitization through induction of oxidative stress: A model for control of candidiasis based on the Lippia origanoides essential oil.

In this work, evaluated the antifungal chemosensitizing effect of the Lippia origanoides essential oil (EO) through the induction of oxidative stress. The EO was obtained by hydrodistillation and analyzed by GC-MS. To evaluate the antifungal chemosensitizing effect through induction of oxidative stress, cultures of the model yeast Saccharomyces cerevisiae ∆ycf1 were exposed to sub-inhibitory concentrations of the EO, and the expression of genes known, due be overexpressed in response to oxidative and mutagenic stress was analyzed by quantitative real-time polymerase chain reaction (qRT-PCR) method. Carvacrol and thymol were identified as the main components. The EO was effective in preventing or reducing the growth of the microorganisms tested. The gene expression profiles showed that EO promoted changes in the patterns of expression of genes involved in oxidative and mutagenic stress resistance. The combined use of the L. origanoides EO with fluconazole has been tested on Candida yeasts and the strategy resulted in a synergistic enhancement of the antifungal action of the azolic chemical product. Indeed, in association with EO, the fluconazole MICs dropped. Thus, the combinatorial use of L. origanoides EO as a chemosensitizer agent should contribute to enhancing the efficiency of conventional antifungal drugs, reducing their negative side effects.

Integrated Relaxation Pressure and Its Diagnostic Ability May Vary According to the Conditions Used for HREM Recording.

Integrated Residual Pressure (IRP) measured under conditions alternative to supine single swallows may provide clinically useful information regarding EGJ relaxation. This study aimed to compare IRP values obtained under different situations and explore their potential clinical utility. We analyzed and compared the values of IRP obtained from healthy volunteers and patients with suspected achalasia during supine single swallows (Ssup-IRP), sitting single swallows (Ssit-IRP), supine multiple rapid swallows (Msup-IRP), and sitting multiple rapid swallows (Msit-IRP). We analyzed the HREM recordings of 40 healthy volunteers and 53 patients with suspected achalasia. The four metrics were significantly different from each other in healthy volunteers (Ssup-IRP > Msup-IRP > Ssit-IRP > Msit-IRP) and their corresponding 95th percentiles were substantially distinct (Ssup-IRP: 25.3 mmHg, Ssit-IRP: 20.9 mmHg, Msup-IRP: 15.9 mmHg, and Msit-IRP: 11.9 mm Hg, respectively). Complete agreement among the four metrics in predicting abnormal IRP was found in 39 of the 47 patients with suspected achalasia who completed the protocol. Optimal cutoffs derived from ROC curve analysis demonstrated ≥ 0.95 specificities for detection of impaired EGJ relaxation among patients with suspected achalasia. Among the eight patients with suspected achalasia with normal Ssup-IRP, five demonstrated abnormal Msit-IRP and four abnormal Ssit-IRP. Significant differences of IRP exist depending on the measurement situation, indicating that correct interpretation of IRP values requires specific cutoffs for each situation.The sensitivities of Ssit-IRP and Msit-IRP in detecting defective EGJ relaxation appear to be slightly higher than that of Ssup-IRP.

Clinical comparison of whitening efficacy and tooth sensitivity of different concentrations of hydrogen peroxide photoactivated with violet or blue LEDs.

This study evaluated the photoactivation of hydrogen peroxide gels at different concentrations using blue or violet LED in terms of whitening efficacy and tooth sensitivity. Forty patients were randomly divided into 4 groups: HP6V (violet LED and 6% hydrogen peroxide), HP6B (blue LED and 6% hydrogen peroxide), HP35V (violet LED and 35% hydrogen peroxide), and HP35B (blue LED and 35% hydrogen peroxide). The L*, a* and b* values were measured before, 1 week and 3 months after treatment, and the ΔE and ΔWID values were calculated. Tooth sensitivity was measured using a visual analogue scale (VAS) before, immediately after, and 24 h after bleaching. The ΔE, ΔWID and bleaching sensitivity values were subjected to the ANOVA test and Bonferroni post-test. HP35V and HP35B showed higher whitening efficacy than HP6VL, while HP6V did not show statistical differences compared to the other groups. Regarding bleaching-related sensitivity, the HP6V and HP6B groups presented the lowest values when compared to HP35V and HP35B. HP6V showed whitening efficacy comparable to HP35V and HP35B but with reduced tooth sensitivity. TRIAL REGISTRATION NUMBER: NCT06165458; registration date: 12/09/2023.

Anatomical study of first palmar intermetacarpal flap in cadavers and application for congenital first web contracture in a child with Apert's syndrome.

INTRODUCTION: Reconstructing severe first web contractures often involves using either pedicled forearm flaps, which can cause extensive scarring, or free flaps, which can be highly complex. In this study, we present a local palmar hand flap that overcomes both of these challenges. METHODS: Ten fresh upper limbs were examined after arterial injection with colored latex. The study focused on identifying the most distal palmar vascular cutaneous branches suitable for designing an elliptical cutaneous flap over the volar intermetacarpal area. This flap's width was approximately 50% of the width of the thenar eminence. Additionally, we present the case of an 8-year-old child with a type 1 Upton's Apert's hand, which exhibited a severe first web contracture. RESULTS: In seven cadaver hands, one distal cutaneous perforator was found, while in three hands, two perforators were identified. These perforators originated from the thumb radial collateral artery six times, pollex princeps three times, index radial collateral vessels twice, and thumb ulnar collateral vessels twice. The mean perforator diameter was 0.5 mm (ranging from 0.4 to 0.6 mm), and the mean perforator length was 10 mm (ranging from 0.8 to 12 mm). Using this flap bilaterally in our patient resulted in a straightforward procedure that created a broad and functional first web. A total-thickness skin graft was necessary to cover the proximal thenar area, and fortunately, no complications arose. A wide first web with an intermetacarpal angle of 40° ultimately was obtained scoring 8 on the kapandji. CONCLUSIONS: The first palmar intermetacarpal flap presents itself as a reasonable and uncomplicated option for addressing significant moderate-to-severe first web contractures.

The effect of the interproximal contour of single external hexagon implant restorations on the prevalence of peri-implantitis: A retrospective study.

PURPOSE: The objective of this retrospective study was to evaluate the effect of the interproximal contour of single external hexagon implant restorations on the prevalence of peri-implantitis. MATERIAL AND METHODS: Records of 96 patients and 148 external hexagon (EH) implants with time in function ranging from 1 to 17 years were included in the study. The most recent clinical and radiographic data were collected from records and the prevalence of peri-implantitis was defined according to the 2017 World Workshop on the Classification of Periodontal and Peri-implant Diseases and Conditions. Marginal bone level (MBL), emergence angle (EA), emergence profile (EP), and crown/implant platform horizontal ratio (CIHR) were obtained from periapical radiographs. Dichotomous variables at the patient- and implant level were compared with association tests. Mann-Whitney U-Test was performed to compare continuous quantitative values between the studied groups. Binomial logistic regression was conducted to identify risk indicators associated with the peri-implantitis event at the patient- and implant level, with the significance level set at 5% for all tests. RESULTS: Nineteen patients (19.2%) and 24 implants (16.2%) with a mean time in function of 5.0 ± 4.7 years were classified as having peri-implantitis. No statistically significant differences concerning gender, mean age, implant location in the jaw, or time in function were observed between patients with or without peri-implantitis (p > 0.05). Of 24 implants with peri-implantitis 10 (41.7%) displayed EA ≤ 30° (16.4%) while 14 (58.3%) presented EA > 30° with no statistical difference between the groups (p > 0.05). No statistically significant associations were identified between EA, EP, or CIHR and the prevalence of peri-implantitis. CONCLUSION: The findings seem to indicate that the EA, EP, and CIHR of single restorations over external hexagon implants are not associated with the presence of peri-implantitis. However, prospective studies with larger samples are required to better ascertain such an association in the long term.

Ocular complications in adults with psoriasis: a cross-sectional study in a referral center in Brazil.

PURPOSE: There is limited literature on the ocular manifestations in patients with psoriasis. Therefore, this study aimed to identify the prevalence of and factors associated with ocular manifestations in adults with psoriasis. METHODS: This cross-sectional study included Brazilian adults with psoriasis. The dermatological evaluation included diagnosis, clinical form, Psoriasis Area and Severity Index (PASI) measurement, and location of the lesions. Patients underwent a full ophthalmological examination, including the Schirmer I test, Rose Bengala staining, and tear breakup time tests. The results were analyzed using chi-square and Pearson's linear correlation tests. RESULTS: Of the 130 patients assessed, 118 (90.8%) exhibited ocular abnormalities, with meibomian gland dysfunction (MGD) being the most prevalent (59.2%), followed by dry eye disease (DED) (56.2%). A significant correlation was observed between MGD and PASI (p = 0.05), and between MGD and certain treatment modalities. DED was significantly associated with PASI (p < 0.05). Concurrent use of acitretin was identified as an independent predictor of MGD (odds ratio [OR] = 3.5, p < 0.05), whereas PASI was a protective factor against DED (OR = 0.39, p < 0.01). CONCLUSION: Given the high prevalence of eye disease among individuals with psoriasis, routine ophthalmological assessments are recommended to prevent possible ocular complications.

Intramacrophage lipid accumulation compromises T cell responses and is associated with impaired drug therapy against visceral leishmaniasis.

Under perturbing conditions such as infection with Leishmania, a protozoan parasite living within the phagosomes in mammalian macrophages, cellular and organellar structures, and metabolism are dynamically regulated for neutralizing the pressure of parasitism. However, how modulations of the host cell metabolic pathways support Leishmania infection remains unknown. Herein, we report that lipid accumulation heightens the susceptibility of mice to L. donovani infection and promotes resistance to first-line anti-leishmanial drugs. Despite being pro-inflammatory, the in vitro generated uninfected lipid-laden macrophages (LLMs) or adipose-tissue macrophages (ATMs) display lower levels of reactive oxygen and nitrogen species. Upon infection, LLMs secrete higher IL-10 and lower IL-12p70 cytokines, inhibiting CD4+ T cell activation and Th1 response suggesting a key modulatory role for intramacrophage lipid accumulation in anti-leishmanial host defence. We, therefore, examined this causal relationship between lipids and immunomodulation using an in vivo high-fat diet (HFD) mouse model. HFD increased the susceptibility to L. donovani infection accompanied by a defective CD4+ Th1 and CD8+ T cell response. The white adipose tissue of HFD mice displays increased susceptibility to L. donovani infection with the preferential infection of F4/80+ CD11b+ CD11c+ macrophages with higher levels of neutral lipids reserve. The HFD increased resistance to a first-line anti-leishmanial drug associated with a defective adaptive immune response. These data demonstrate that the accumulation of neutral lipids contributes to susceptibility to visceral leishmaniasis hindering host-protective immune response and reducing the efficacy of antiparasitic drug therapies.

The effect of 4 weeks of high-intensity interval training and 2 weeks of detraining on cardiovascular disease risk factors in male adolescents.

NEW FINDINGS: What is the central question of this study? What is the effect of 4 weeks of high-intensity interval training (HIIT) and 2 weeks of detraining on vascular function and traditional cardiovascular disease (CVD) risk factors in male adolescents? What is the main finding and its importance? Four weeks of HIIT improved macrovascular function in adolescents. However, this training period did not measurably change microvascular function, body composition or blood biomarkers. Following 2 weeks of detraining, the improvement in flow-mediated dilatation (FMD) was lost. This highlights the importance of the continuation of regular exercise for the primary prevention of CVD. ABSTRACT: High-intensity interval training (HIIT) represents an effective method to improve cardiometabolic health in adolescents. This study aimed to investigate the effect of 4 weeks of HIIT followed by 2 weeks of detraining on vascular function and traditional cardiovascular disease (CVD) risk factors in adolescent boys. Nineteen male adolescents (13.3 ± 0.5 years) were randomly allocated to either a training (TRAIN, n = 10) or control (CON, n = 9) group. Participants in TRAIN completed 4 weeks of HIIT running with three sessions per week. Macro- (flow-mediated dilatation, FMD) and microvascular (peak reactive hyperaemia, PRH) function, body composition (fat mass, fat free mass, body fat percentage) and blood biomarkers (glucose, insulin, total cholesterol, high- and low-density lipoprotein, triacylglycerol) were assessed pre-, 48 h post- and 2 weeks post-training for TRAIN and at equivalent time points for CON. Following training, FMD was significantly greater in TRAIN compared to CON (9.88 ± 2.40% and 8.64 ± 2.70%, respectively; P = 0.036) but this difference was lost 2 weeks after training cessation (8.22 ± 2.47% and 8.61 ± 1.99%, respectively; P = 0.062). No differences were detected between groups for PRH (P = 0.821), body composition (all P > 0.14) or blood biomarkers (all P > 0.18). In conclusion, 4 weeks of HIIT improved macrovascular function; however, this training period did not measurably change microvascular function, body composition or blood biomarkers. The reversal of the FMD improvement 2 weeks post-training highlights the importance of the continuation of regular exercise for the primary prevention of CVD.

Modulation of circulating cytokine production in alcoholic patients infected with Strongyloides stercoralis.

Strongyloidiasis control is associated with a Th2 immune response. However, alcohol ingestion plays an important role in modulating the immune system. The aim of this study is to evaluate the occurrence of Strongyloides stercoralis infection in alcoholic patients, the levels of circulating cytokines (IFN-γ, IL-2, IL-4, IL-5, IL-10, IL-15 and IL-17), and its correlation with modulation of parasitic load in alcoholic individuals infected with S. stercoralis. A total of 336 alcoholic patients, treated at the Alcoholic Care and Treatment Center were included in this study. The cytokine levels were measured by a commercial ELISA in 80 sera divided into four groups with 20 individuals each: alcoholics infected (ASs+) and not infected (ASs-) with S. stercoralis and non-alcoholics infected (NASs+) and not infected (NASs-) with the helminth. S. stercoralis frequency in alcoholic patients was 16.1% (54/336). The parasitic load varied from 1 to 546 larvae/g of faeces, median and interquartile range (IQR) of 9 and 1.0-62.5 larvae/g of faeces, while in non-alcoholic individuals the parasitic load was less than 10 larvae/g of faeces. Levels of circulating IL-4 were significantly higher in ASs+ when compared with NASs- group (p < .05). An inverse correlation between serum levels of IFN-γ and parasitic load in alcoholic patients infected with S. stercoralis was observed (r = -601; p < 0.01). These results suggest that modulation of IFN-γ production occurs in alcoholic individuals with high parasitic burden.

Prevalence of Helicobacter pylori genotypes: cagA, vacA (m1), vacA (s1), babA2, dupA, iceA1, oipA and their association with gastrointestinal diseases. A cross-sectional study in Quito-Ecuador.

BACKGROUND: The most prevalent stomach infection in the world is caused by Helicobacter pylori (H. pylori). Several pathogenicity genes, including cagA, vacA, babA2, dupA, iceA, and oipA, are associated with an increased risk of gastrointestinal disease such as peptic ulcer and stomach cancer. This research aims to determine the prevalence of different H. pylori genotypes and correlate their risk in the development of gastrointestinal diseases in the Ecuadorian population. METHODS: A cross-sectional research of 225 patients at the Calderón Hospital in Quito, Ecuador, was conducted. End point PCRs were run to determine the presence of 16S rRNA, cagA, vacA (m1), vacA (s1), babA2, dupA, iceA1, and oipA virulence genes. Chi-square test, odds ratios (OR) and 95% confidence intervals (CI) were utilized for the statistical analysis. RESULTS: H. pylori infection was present in 62.7% of people. Peptic ulcers were seen in 22.2% and malignant lesions in 3.6% of patients. Genes oipA (93.6%), vacA (s1) (70.9%), and babA2 (70.2%) were the most prevalent. cagA/vacA (s1m1) and cagA/oipA (s1m1) combinations were found in 31.2% and 22.7% of the cases, respectively. Acute inflammation has a significant correlation with the genes cagA (OR = 4.96 95% CI: 1.1-22.41), babA2 (OR = 2.78 95% CI: 1.06-7.3), and the cagA/oipA combination (OR = 4.78, 95% CI: 1.06-21.62). Follicular hyperplasia was associated with iceA1 (OR = 3.13; 95% CI: 1.2-8.16), babA2 (OR = 2.56; 95% CI: 1.14-5.77), cagA (OR = 2.19; 95% CI: 1.06-4.52), and the cagA/oipA combination (OR = 2.32, 95% CI: 1.12-4.84). The vacA (m1) and vacA (s1m1) genes were associated with gastric intestinal metaplasia (OR = 2.71 95% CI: 1.17-6.29) (OR = 2.33 95% CI: 1.03-5.24). Finally, we showed that cagA/vacA (s1m1) gene combination increased the risk of duodenal ulcer development (OR = 2.89, 95% CI 1.10-7.58). CONCLUSION: This study makes a significant contribution by offering genotypic information regarding H. pylori infection. The presence of several H. pylori genes was associated with the onset of gastrointestinal illness in the Ecuadorian population.

Gas-phase C60Hn+q (n = 0-4, q = 0,1) fullerenes and fulleranes: spectroscopic simulations shed light on cosmic molecular structures.

The discovery of C60, C60+, and C70 in the interstellar medium has ignited a profound interest in the astrochemistry of fullerene and related systems. In particular, the presence of diffuse interstellar bands and their association with C60+ has led to the hypothesis that hydrogenated derivatives, known as fulleranes, may also exist in the interstellar medium and contribute to these bands. In this study, we systematically investigated the structural and spectroscopic properties of C60Hn+q (n = 0-4, q = 0,1) using an automated global minimum search and density functional theory calculations. Our results revealed novel global minimum structures for C60H2 and C60H4, distinct from previous reports. Notably, all hydrogenated fullerenes exhibited lower ionization potentials and higher proton affinities compared to C60. From an astrochemical perspective, our results exposed the challenges in establishing definitive spectroscopic criteria for detecting fulleranes using mid-infrared and UV-Vis spectroscopies. However, we successfully identified distinct electronic transitions in the near-infrared range that serve as distinctive signatures of cationic fulleranes. We strongly advocate for further high-resolution experimental studies to fully explore the potential of these transitions for the interstellar detection of fulleranes.

Low Energy Isomers and Infrared Spectra Simulations of C4H3N, C4H4N, and C4H5N and Related Ions.

The relative stability of pyrrole derivatives were investigated by applying a global minimum (GM) search for the low-lying energy structures of C4HnN (n = 3-5) clusters at neutral, anionic, and cationic states. Several low-energy structures, previously not reported, were identified. The present results reveal a preference for cyclic and conjugated systems for the C4H5N and C4H4N compounds. In particular, the structures of the cationic and neutral C4H3N species are different from the anionic ones. For the neutrals and cations, cumulenic carbon chains were found, while for the anions, conjugated open chains were obtained. Of particular relevance, the GM candidates C4H4N+ and C4H4N are different from those reported previously. For the most stable structures, infrared spectra were simulated and the main vibrational bands were assigned. Also, a comparison with available laboratory data was done aiming to corroborate with experimental detection.

Revisiting the Spectrum of Co(CN)63-: The Role of Correlation, Solvation, and Vibronic and Spin-Orbit Couplings.

In the present work, we revisit the spectrum of the hexacyanocobaltate(III) ion, [Co(CN)6]3-, which has been considered a prototype complex in the coordination chemistry, with modern quantum chemistry methods. The main features have been describing by revealing the role of different effects, such as vibronic coupling, solvation and spin-orbit coupling. The UV-vis spectrum is composed by two bands (1A1g → 1T1g and 1A1g → 1T2g), characterized by singlet-singlet metal-centered transitions, and a more intense third one, characterized by charge transfer transition. There is also a small band shoulder. The first two are symmetry-forbidden transitions in the Oh group. Their intensity can only be explained by a vibronic coupling mechanism. For the band shoulder, additional to vibronic coupling, spin-orbit coupling is also necessary, since the transition is characterized as singlet to triplet, 1A1g → 3T1g.