Molecular Structure of Salicylic Acid and Its Hydrates: A Rotational Spectroscopy Study.

We present a study of salicylic acid and its hydrates, with up to four water molecules, done by employing chirped-pulse Fourier transform microwave spectroscopy. We employed the spectral data set of the parent, 13C, and 2H isotopologues to determine the molecular structure and characterize the intra- and intermolecular interactions of salicylic acid and its monohydrate. Complementary theoretical calculations were done to support the analysis of the experimental results. For the monomer, we analyzed structural properties, such as the angular-group-induced bond alternation (AGIBA) effect. In the microsolvates, we analyzed their main structural features dominated by the interaction of water with the carboxylic acid group. This work contributes to seeding information on how water molecules accumulate around this group. Moreover, we discussed the role of cooperative effects further stabilizing the observed inter- and intramolecular hydrogen bond interactions.

The effect of microsolvation on the structure, nuclear quadrupole coupling, and internal rotation: The methyl carbamate⋯(H2O)1-3 complexes.

Microsolvation of the carbamate moiety delivers precise information on complexation effects on the N-C=O backbone and is of relevance to the peptide bond functionality. In this context, the mono-, di-, and trihydrated complexes of methyl carbamate have been studied in molecular expansion by high-resolution microwave spectroscopy, using chirped-pulse and Fabry-Perot resonator Fourier transform microwave instruments covering the frequency range from 2 to 18 GHz. From the rotational constants of the parent and the 18Ow substituted monoisotopologues, accurate values have been derived for the geometries of the hydrogen bond interactions. The nuclear quadrupole coupling constant χcc of the nitrogen nucleus provides a direct measure of complexation changes and decreases with the degree of hydration, whereas the hindered internal rotation barrier increases slightly with microsolvation. Both tendencies could have a common origin in the π-cooperative inductive effects as the microsolvation series progresses. All transitions are split by the internal rotation of the methyl top and the nuclear quadrupole coupling, and in the largest cluster, they are additionally split by an inversion motion.

Accurate Experimental Structure of 1-Chloronaphthalene.

The structure of isolated 1-chloronaphthalene has been investigated in a supersonic expansion by high-resolution chirped-pulse Fourier transform microwave (CP-FTMW) spectroscopy in the 2-8 GHz frequency range. Accurate values of the rotational, centrifugal distortion, and nuclear quadrupole coupling constants for the only availabe conformer have been determined. The intensity of the spectrum allowed us to observe all the heavy atoms isotopologues in natural abundance, determining their rotational constants. From the extensive experimental dataset we derived accurate structures for 1-chloronaphthalene using different methodologies and compared with related compounds.

Conformational isomerism in trans-3-methoxycinnamic acid: From solid to gas phase.

The rotational spectrum of laser ablated trans-3-methoxycinnamic acid has been observed in the 2-8 GHz range using chirped-pulse Fourier transform microwave spectroscopy coupled to a supersonic jet and adapted to support a laser ablation vaporization system (LA-CP-FTMW). Eight stable conformers were theoretically predicted to exist at B3LYP-D3BJ/6-311++(2d,p) level, all of which were experimentally detected. The experimental rotational parameters data evidence the essentially planar structures for all the conformers. The relative population distribution of conformers in the supersonic jet was investigated from relative intensity measurements. Cooling in the jet brings rotational temperatures close to 1 K for all the conformers. The theoretical predictions for the rotational constants and electric dipole moments show good agreement with the experimental constants and selection rules observed. The population distribution of conformers in the supersonic jet was found to be close to the equilibrium distribution calculated at temperatures lower than the stagnation temperature. Finally, the correlation of the observed conformers structures with those found in condensed phases was investigated.

Synthesis and Characterization of Multilayered CrAlN/Al2O3 Tandem Coating Using HiPIMS for Solar Selective Applications at High Temperature.

The effect of applying a negative bias during deposition of a previously designed multilayer solar selective absorber coating was studied on two types of substrates (316L stainless steel and Inconel 625). The solar selective coating is composed of different chromium aluminum nitride layers deposited using a combination of radiofrequency (RF), direct current (DC), and high-power impulse magnetron sputtering (HiPIMS) technologies. The chemical composition is varied to generate an infrared reflective/absorber layer (with low Al addition and N vacancies) and two CrAlN intermediate layers with medium and high aluminum content (Al/Cr = 0.6 and 1.2). A top aluminum oxide layer (Al2O3) is deposited as an antireflective layer. In this work, a simultaneous DC-pulsed bias (-100 V, 250 kHz) was applied to the substrates in order to increase the film density. The optical performance, thermal stability, and oxidation resistance was evaluated and compared with the performance obtained with similar unbiased coating and a commercial Pyromark paint reference at 600, 700, and 800 °C. The coating remained stable after 200 h of annealing at 600 °C, with solar absorptance (α) values of 93% and 92% for samples deposited on stainless steel and Inconel, respectively, and a thermal emittance ε25°C of 18%. The introduction of additional ion bombardment during film growth through bias assistance resulted in increased durability, thermal stability, and working temperature limits compared with unbiased coatings. The solar-to-mechanical energy conversion efficiency at 800 °C was found to be up to 2 times higher than Pyromark at C = 100 and comparable at C = 1000.

Structure and dynamics of 3'-aminoacetophenone and 4'-aminoacetophenone from rotational spectroscopy.

The rotational spectra of 4'-aminoacetophenone, and those of two conformers (Z and E arrangement of the CO and NH2 groups) of 3'-aminoacetophenone and their 13C and 15N isotopologues were investigated both in the microwave (2-8 GHz) and millimetre (59.6-74.4 GHz) frequency regions using chirped pulse Fourier transform and free-jet absorption techniques, respectively. The spectra consist of µa and µb type lines that show a hyperfine structure due to both the nuclear quadrupole coupling of the 14N nucleus and the methyl internal rotation. Relative intensity measurements show that the Z form in 3'-aminoacetophenone is favoured with respect to E and the measured energy difference upper limit is about 5.5(1) kJ mol-1. Barriers to methyl internal rotation are V3 = 7.04(2) and 6.530(6) kJ mol-1 for 3'(Z)- and 4'-aminoacetophenone, respectively. Flexible model analyses of the amino inversion motion based on ab initio potential energy paths, suggest that the corresponding vibrational splitting increases up to 78% from aniline to 3'(E)-, 3'(Z), and 4-aminoacetophenone. However, due to supersonic expansion cooling, no splitting related to amine inversion is observed.

New records of Rhipicephalus linnaei infected by Rickettsia massiliae from Central Mexico.

BACKGROUND: On the American continent, Rhipicephalus sanguineus s.l. comprises two species: Rhipicephalus linnaei and R. sanguineus s.s. Each species has been identified as a potential vector of at least one of five species of pathogenic bacteria of the genus Rickettsia. In particular, Rickettsia massiliae is one of three species with the greatest importance in public health at the continental level. In Mexico, this species is reported exclusively in the Nearctic states of Baja California and Chihuahua. AIM: For this reason, the aim of this work was to provide new records of R. massiliae for the centre of the country derived from active acarological surveillance. MATERIALS AND METHODS: During the period of February-October 2019, 29 dogs from six municipalities in the state of Morelos were sampled. Hosts were visually inspected, and ticks were recovered and identified morphologically and molecularly by amplification of the 16S rDNA gene. Subsequently, five genes from members of the genus Rickettsia were amplified and sequenced. RESULTS: A total of 229 (117♀, 98♂ and 14 N) ticks identified as R. linnaei were recovered, two of which were positive for R. massiliae strains related to those recovered from Argentina and the United States. CONCLUSIONS: This work provides the second record of R. massiliae infecting R. linnaei in Mexico and the Americas, increasing the geographic distribution of this Rickettsia species in the Neotropical region, and providing information on the possible role of R. linnaei as a potential vector of this microorganism.

Effectiveness of Mepolizumab in Patients with Severe Eosinophilic Asthma with/without Nasal Polyposis: A Real-Life Study.

INTRODUCTION: Asthma is one of the most common chronic diseases and affects around 334 million people worldwide. The estimated prevalence of severe asthma is 3-10% of the asthmatic population. Mepolizumab has demonstrated efficacy in reducing exacerbations, oral corticosteroid use, and improving quality of life, asthma control, and lung function in patients with severe eosinophilic asthma (SEA). Our study aimed to check the response to mepolizumab in a series of severe asthma patients regarding exacerbations, oral corticosteroid use, asthma control, quality of life, and lung function and to compare the response between patients with and without nasal polyps. METHOD: This is a retrospective, multicenter study of RE-ASGRAMUR (Register of Severe Asthma of the Region of Murcia) performed in eight hospitals of the Region of Murcia (Spain) under routine clinical practice conditions. We included patients diagnosed with SEA who completed at least 1 year of treatment with mepolizumab. We analyzed clinical characteristics, drug tolerance, and effectiveness: exacerbations, ACT, miniAQLQ, forced expiratory volume in 1 s (FEV1), and use of oral corticosteroids. We also compared the results between patients with and without nasal polyps. RESULTS: The median of exacerbations before treatment was 3 and decreased to 0 after treatment (mean decrease of 77.4%). The median diary oral prednisone intake was 15 mg before treatment and 5 mg after treatment (mean 56% reduction). We have obtained a significant improvement in other variables: ED visits and hospitalizations, asthma control (ACT), quality of life (miniAQLQ), and lung function (FEV1). Thirty-four out of 70 patients (48.57%) fulfilled the criteria of super-responder, and 17 out of 70 (24.29%) had a complete response. More patients in the group with nasal polyps fulfilled the criteria of super-responder and complete response to mepolizumab. CONCLUSIONS: Mepolizumab is a safe and effective treatment for SEA patients, improving exacerbations, oral corticosteroid intake, asthma control, quality of life, and lung function. In patients with associated nasal polyposis, there is a statistically significant higher proportion of super-responders and complete responders.

Luminescent Platinum Complexes with π-Extended Aryl Acetylide Ligands Supported by Isocyanides or Acyclic Diaminocarbenes.

In this work, we present a series of luminescent platinum acetylide complexes with acetylides that are electronically modified and/or π-extended. Six isocyanide-supported complexes with the general formula cis-[Pt(CNAr)2(C≡CR)2] and six acyclic diaminocarbene (ADC) complexes of the form trans-[Pt(ADC)2(C≡CR)2], all using the same five acetylide ligands, are described. The compounds are characterized by multinuclear NMR, FT-IR, and single-crystal X-ray diffraction. In most cases, the phosphorescence arises from an acetylide-centered 3(π → π*) excited state, although in one of the isocyanide compounds there is evidence for a charge-transfer excited state. The photoluminescence wavelength depends strongly on the substitution pattern and extent of the π conjugation on the acetylide, with maxima spanning the range of ca. 460-540 nm. Most photoluminescence lifetimes are long, beyond 50 µs, and quantum yields are low to moderate, 0.043-0.27. The photoluminescence quantum yields and lifetimes in these compounds do not systematically improve in the ADC complexes compared to the isocyanide versions, suggesting the neutral ligand σ-donor character does not play a large role in the excited-state dynamics when the triplet excited state is delocalized over a large π system.

Psychometric properties of the Spanish SABA Reliance Questionnaire (SRQ) among patients with asthma.

Background: Patient beliefs about their asthma and its treatment may contribute to overreliance on short-acting ß2-agonist (SABA) therapy, leading to increased risk for potentially life-threatening exacerbations. The SABA Reliance Questionnaire (SRQ) is a validated tool for evaluating patients beliefs about SABAs that may lead to overreliance and overuse. Objective: Our aim was to evaluate the psychometric properties of the Spanish version of the SRQ. Methods: This was an observational, cross-sectional, single-country questionnaire validation study in adults with asthma. Reliability (ordinal α) and validity (convergent and discriminant) of SRQ were evaluated. Concurrent validity was assessed with the Beliefs about Medication Questionnaire, the Treatment Satisfaction Questionnaire for Medication, and a visual analog scale item to assess patients' perceptions of the importance of their reliever inhaler. Discriminant validity was assessed through differences in mean SRQ sum score between patients with high adherence to inhaled corticosteroids and those with low adherence, as measured by the Medication Adherence Report Scale-9 and the Test of Adherence to Inhalers. Results: The Spanish-SRQ exhibited good psychometric properties among 131 patients with asthma. Internal consistency was confirmed with an ordinal α of 0.85. All 5 items were useful for measuring patients' beliefs about SABAs that may lead them to be overreliant on SABAs. Concurrent validity with the Beliefs about Medication Questionnaire, Treatment Satisfaction Questionnaire for Medication, and a visual analog scale item assessing patients' perceptions of the importance of their reliever inhaler was demonstrated. Conclusion: The Spanish version of the SRQ is a valid tool for evaluating potential overreliance on SABAs in Spanish-speaking patients to enable early intervention and support.

Resilience and robustness of alphaproteobacterial methanotrophs upon methane feast-famine scenarios.

Most of methane (CH4) emissions contain low CH4 concentrations and typically occur at irregular intervals, which hinders the implementation and performance of methane abatement processes. This study aimed at understanding the metabolic mechanisms that allow methane oxidizing bacteria (MOB) to survive for long periods of time under methane starvation. To this aim, we used an omics-approach and studied the diversity and metabolism of MOB and non-MOB in bioreactors exposed to low CH4 concentrations under feast-famine cycles of 5 days and supplied with nutrient-rich broth. The 16S rRNA and the pmoA transcripts revealed that the most abundant and active MOB during feast and famine conditions belonged to the alphaproteobacterial genus Methylocystis (91-65%). The closest Methylocystis species were M. parvus and M. echinoides. Nitrifiers and denitrifiers were the most representative non-MOB communities, which likely acted as detoxifiers of the system. During starvation periods, the induced activity of CH4 oxidation was not lost, with the particulate methane monooxygenase of alphaproteobacterial MOB playing a key role in energy production. The polyhydroxyalkanoate and nitrification metabolisms of MOB had also an important role during feast-famine cycles, maintaining cell viability when CH4 concentrations were negligible. This research shows that there is an emergence and resilience of conventional alphaproteobacterial MOB, being the genus Methylocystis a centrepiece in environments exposed to dilute and intermittent methane emissions. This knowledge can be applied to the operation of bioreactors subjected to the treatment of dilute and discontinuous emissions via controlled bioaugmentation.

Molecular Factors in PAD2 (PADI2) and PAD4 (PADI4) Are Associated with Interstitial Lung Disease Susceptibility in Rheumatoid Arthritis Patients.

Around 50% of rheumatoid arthritis (RA) patients show some extra-articular manifestation, with the lung a usually affected organ; in addition, the presence of anti-citrullinated protein antibodies (ACPA) is a common feature, which is caused by protein citrullination modifications, catalyzed by the peptidyl arginine deiminases (PAD) enzymes. We aimed to identify single nucleotide variants (SNV) in PADI2 and PADI4 genes (PAD2 and PAD4 proteins, respectively) associated with susceptibility to interstitial lung disease (ILD) in RA patients and the PAD2 and PAD4 levels. Material and methods: 867 subjects were included: 118 RA-ILD patients, 133 RA patients, and 616 clinically healthy subjects (CHS). Allelic discrimination was performed in eight SNVs using qPCR, four in PADI2 and four in PADI4. The ELISA technique determined PAD2 and PAD4 levels in serum and bronchoalveolar lavage (BAL) samples, and the population structure was evaluated using 14 informative ancestry markers. Results: The rs1005753-GG (OR = 4.9) in PADI2 and rs11203366-AA (OR = 3.08), rs11203367-GG (OR = 2.4) in PADI4 are associated with genetic susceptibility to RA-ILD as well as the ACTC haplotype (OR = 2.64). In addition, the PAD4 protein is increased in RA-ILD individuals harboring the minor allele homozygous genotype in PADI4 SNVs. Moreover, rs1748033 in PADI4, rs2057094, and rs2076615 in PADI2 are associated with RA susceptibility. In conclusion, in RA patients, single nucleotide variants in PADI4 and PADI2 are associated with ILD susceptibility. The rs1748033 in PADI4 and two different SNVs in PADI2 are associated with RA development but not ILD. PAD4 serum levels are increased in RA-ILD patients.

Photoinduced Reductive C-C and C-Heteroatom Couplings from Bis-cyclometalated Pt(IV) Alkynyl Complexes.

Unsymmetrical dicarboxylato complexes [Pt(tpy)2(O2CR)2] [tpy = cyclometalated 2-(p-tolyl)pyridine, R = Me, CF3] react with the terminal alkynes 4-methoxyphenylacetylene, phenylacetylene, 4-(trifluoromethyl)phenylacetylene or 3,5-difluorophenylacetylene in the presence of a base to produce complexes mer-[Pt(tpy)2(O2CR)(CCAr)], in which the metalated carbon atoms are in a meridional arrangement. Irradiation of the trifluoroacetato derivatives with a 365 nm LED source leads to isomerization to the facial complexes, which can be converted to chlorido derivatives upon reaction with NH4Cl. In contrast, irradiation of the acetato derivatives leads to four different processes, namely, reduction to cis-[Pt(tpy)2], annulations involving one of the tpy ligands and the Cα and Cß atoms of the alkynyl to give benzoquinolizinium derivatives, isomerization to the facial geometry, or C-O couplings between the acetato ligand and one tpy. The first two processes are favored by the presence of electron-donating groups on the alkynyl, whereas electron-withdrawing groups favor the last two. Irradiation of complexes fac-[Pt(tpy)2(O2CCF3)(CCAr)] with a medium-pressure Hg UV lamp leads to a reductive C-C coupling involving the alkynyl Cα atom and one of the tpy ligands to give pyridoisoindolium derivatives, except for the methoxyphenylacetylide derivative, which is photostable. On the basis of TDDFT calculations, the photoreactivity of the mer complexes is attributed to 3LLCT [π(alkynyl) → π*(tpy)] excited states for annulations or 3LMCT [π(alkynyl) → dσ*] excited states for the rest of the processes, which are accessible through thermal population from 3LC(tpy) states. The C-C couplings from the fac complexes are attributed to photoreactive pentacoordinate intermediates.

Tick-associated diseases identified from hunting dogs during the COVID-19 pandemic in a Mayan community in Yucatan, Mexico.

Background: Hunting activity in the Mayan communities has increased due to COVID-19 and domestic dogs have gained more importance. Due to their proximity to humans, domestic dogs are a bridge between tick-borne diseases (TBDs) and humans and their peri-domestic environment. In Mexico, and especially in rural regions, there were not adequate records of TBDs during the SARS-CoV-2 pandemic. Aim: Identify TBD of ticks collected during the COVID-19 pandemic in a rural community. Methods: Tick capture was carried out in March 2021, in Teabo, Yucatan. Ticks were removed using from domestic dogs and placed in ethanol. Collected ticks were morphologically identified and underwent DNA extraction and a partial segment of the mitochondrial 16S-rDNA gene was amplified to corroborate the tick species. The DNA was screened for the presence of Anaplasma spp., Borrelia spp., Ehrlichia spp., and Rickettsia spp. Purified amplification products were submitted for sequencing and the results were compared to those deposited in GenBank using BLAST. Results: We collected 33 ectoparasites, Ixodes affinis, Rhipicephalus sanguineus, Rhipicephalus microplus, and Amblyomma mixtum on 11 hunting dogs. The most frequent ectoparasite was R. sanguineus (66%). We detected the presence of DNA of Rickettsia endosymbiont in I. affinis and Anaplasma platys in R. sanguineus. Rickettsia endosymbiont presented a similarity of 100% with the partial sequence of R. endosymbiont of I. affinis isolate IACACTM001 16S ribosomal RNA gene and the sequence of A. platys had a similarity of 100% with the partial sequence of the isolate 23-33TX 16S ribosomal RNA gene of A. platys from dogs from Texas, USA and with the partial sequence of the isolate L134 16S ribosomal RNA gene of Ehrlichia canis from dogs from Piura, Peru. Conclusion: We confirmed for the first time the presence of A. platys in R. sanguineus and R. endosymbiont in I. affinis ticks from dogs in the state of Yucatan.

Vaccination trends in people with HIV infection participanting in the hospital-based survey of patients infected with HIV, 2006-2021.

OBJECTIVE: To assess the trend in hepatitis A, hepatitis B, pneumococcal, tetanus and seasonal influenza vaccination in people with HIV infection and to analyse associated factors. METHODS: The Hospital Survey of Patients with HIV, an annual cross-sectional study conducted on a fixed day (2006-2021), was used. Inpatients and outpatients were included. Trends in vaccination and associated factors were analysed using logistic regression. RESULTS: A total of 8643 participants were included. Vaccination rates increased to 65.3% for hepatitis A, 83.7% for hepatitis B, 49.3% for tetanus, 68.9% for pneumococcal and 74.5% for seasonal influenza in 2021. Factors positively associated with vaccination were older age for pneumococcal and influenza vaccination; higher educational level for hepatitis A and tetanus; living in a closed institutions or prison for tetanus, pneumococcal and influenza; and having acquired HIV through sex between men for hepatitis A, B and pneumococcal. In addition, being on antiretroviral treatment and having a high CD4 count were positively associated with vaccination for all these diseases. Factors inversely associated with vaccination were being older (hepatitis A, B and tetanus), being an immigrant (tetanus and seasonal influenza) and being an injection drug user/ex-user for hepatitis A and B. CONCLUSIONS: Vaccination in people with HIV has increased in the study period. The results are in line with the recommendations in this population, although there is still room to reach the established vaccination indicators.

Effects of Chia Seeds on Growth Performance, Carcass Traits and Fatty Acid Profile of Lamb Meat.

The aim of this work was to supplement a diet with chia seeds (Salvia hispanica L.) based on the requirements of finishing lambs for meat, and to analyze biometric parameters and fatty acid profiles in meat. Eighteen male Rambouillet lambs with a bodyweight of 25 kg were used. Animals were kept in individual pens with water and feed provided ad libitum. Three finishing diets were designed with the inclusion of 0, 50 and 100 g dry matter chia seeds and divided among the animals (n = 6). The experimental period lasted 60 days. The weights of the individual lambs were recorded every 14 days. At the end of the experiment, the animals were slaughtered and the weights of the hot carcasses and non-meat components were registered. In addition, an analysis of the fatty acid composition was carried out in the muscles (Longissimus thoracis). The total weight gain and average daily gain displayed significant differences (p < 0.05). Initial and final bodyweights, such as the dry matter intake, did not display differences. The fatty acid profile of the meat tended to decrease the SFA (stearic acid) and increase MUFA (oleic acid) (p < 0.0001) when chia seeds were added to the lamb diets. In conclusion, chia seed supplementation did not increase meat production or other biometric parameters; however, it modified the fatty acid profile in L. thoracis.

Effect of the Supplementation Using an Herbal Mixture as a Choline Source during Early Gestation in Rambouillet Ewes.

Previous research indicates that adequate choline nutrition during late gestation improves fetal development. However, there is a lack of studies describing choline's role during early gestation. Thus, the current study hypothesizes that an herbal mixture as a source of choline (Biocholine) positively affects offspring development from ewes supplemented during early gestation. Therefore, the objectives were to evaluate the impact of biocholine on the programming of the offspring early in life through the evaluation of dams and newborn performance. Twenty-eight four-year-old Rambouillet ewes were assigned randomly to two treatments: non-supplementation and 4 gd-1 of biocholine during the early gestation. Compared with the dams without supplementation, the ewes supplemented using biocholine showed no increase in parameters such as birth and weaning weight (p > 0.05). Additionally, the milk yield and quality of colostrum and milk did not present statistical differences (p > 0.05). However, the placental membrane development was reduced in the ewes that received supplementation with biocholine; interestingly, those dams increased the weight of the newborns during the lambing period (p < 0.05). Finally, the current study proposes necessary elucidation of how placental size is programmed and if less placental development has potential benefits in the fetus's development.

SNPs Sets in Codifying Genes for Xenobiotics-Processing Enzymes Are Associated with COPD Secondary to Biomass-Burning Smoke.

Chronic obstructive pulmonary disease (COPD) is the third leading cause of death worldwide; the main risk factors associated with the suffering are tobacco smoking (TS) and chronic exposure to biomass-burning smoke (BBS). Different biological pathways have been associated with COPD, especially xenobiotic or drug metabolism enzymes. This research aims to identify single nucleotide polymorphisms (SNPs) profiles associated with COPD from two expositional sources: tobacco smoking and BBS. One thousand-five hundred Mexican mestizo subjects were included in the study and divided into those exposed to biomass-burning smoke and smokers. Genome-wide exome genotyping was carried out using Infinium Exome-24 kit arrays v. 1.2. Data quality control was conducted using PLINK 1.07. For clinical and demographic data analysis, Rstudio was used. Eight SNPs were found associated with COPD secondary to TS and seven SNPs were conserved when data were analyzed by genotype. When haplotype analyses were carried out, five blocks were predicted. In COPD secondary to BBS, 24 SNPs in MGST3 and CYP family genes were associated. Seven blocks of haplotypes were associated with COPD-BBS. SNPs in the ARNT2 and CYP46A1 genes are associated with COPD secondary to TS, while in the BBS comparison, SNPs in CYP2C8, CYP2C9, MGST3, and MGST1 genes were associated with increased COPD risk.

The Role of the Transient Atropisomerism and Chirality of Flurbiprofen Unveiled by Laser-Ablation Rotational Spectroscopy.

The combination of atropisomerism and chirality in flurbiprofen is shown to be relevant concerning its pharmacological activity. The two most stable conformers of a total of eight theoretically predicted for each R- or S- flurbiprofen enantiomers have been isolated in the cooling conditions of a supersonic jet and structurally characterized by laser ablation Fourier transform microwave spectroscopy. The detected conformers, whose structure is mainly defined by three dihedral angles, only differ in the sign of the phenyl torsion angle giving rise to Sa and Ra atropisomers. A comparison with the structures available for the R- and S- enantiomers complexed to COX isoforms reveals that the enzymes select only the Sa atropisomers, resulting in a diastereoisomer-specific recognition. The most stable gas phase conformer is exclusively selected when using the S- enantiomer while the second is recognized only for the R- enantiomer. These experimental results highlight the importance of atropisomerism in drug design.

Telephonic Follow-up and the Risk of Death in Ambulatory Patients with COVID-19.

BACKGROUND: Primary care level close monitoring of mild COVID-19 patients has shown to provide a risk reduction in hospitalization and death. We aimed to compare the risk of all-cause death among COVID-19 ambulatory patients who received and did not receive telephonic follow-up in primary health care settings. METHODS: A secondary database analysis, 2-group comparative study, was conducted with data from the medical information systems of the Mexican Institute of Social Security. A total of 1,498,808 ambulatory patients aged 20 years old and over and with laboratory confirmed SARS-CoV-2 by PCR or rapid antigen test were analyzed. Of them, 535,898 (35.8%) where followed by telephonic calls. The cases were attended from October 14, 2020, to April 10, 2022. Death incidence was evaluated. To assess the association between death and telephonic follow-up we calculated risk ratio using a multivariate logistic model. RESULTS: Case fatality rate was 1.29% in the patients who received telephonic follow-up and 2.95% in the cases who did not receive phone calls. Medical history of chronic kidney disease, COPD, cardiovascular disease, tobacco consumption and diabetes were associated with increased risk of death. In the multivariate model, telephonic follow-up was associated with lower risk of all-cause death, with an adjusted risk ratio of 0.61 (95% confidence interval from 0.59, 0.64). CONCLUSION: Our data suggest that telephonic follow-up is associated with a risk of death reduction in adult outpatients with mild COVID-19, in the context of a multimodal strategy in the primary health care settings.