Tag: pubmed

J Phys Chem A. 2023 Mar 22. doi: 10.1021/acs.jpca.2c06998. Online ahead of print.

ABSTRACT

Hydrogen positions in hydrides play a key role in hydrogen storage materials and high-temperature superconductors. Our recently published study of five crystal structures of transition-metal-bound hydride complexes showed that using aspherical atomic scattering factors for Hirshfeld atom refinement (HAR) resulted in a systematic elongation of metal-hydrogen bonds compared to using spherical scattering factors with the Independent Atom Model (IAM). Even though only standard-resolution X-ray data was used, for the highest-quality data, we obtained excellent agreement between the X-ray and the neutron-derived bond lengths. We present an extended version of this study including 10 crystal structures of metal-organic complexes containing hydrogen atoms bonded to transition-metal atoms for which both X-ray and neutron data are available. The neutron structures were used as a benchmark, and the X-ray structures were refined by applying Hirshfeld atom refinement using various basis sets and DFT functionals in order to investigate the influence of the technical aspects on the length of metal-hydrogen bonds. The result of including relativistic effects in the Hamiltonian and using a cluster of multipoles simulating interactions with a crystal environment during wave function calculations was examined. The effect of the data quality on the final result was also evaluated. The study confirms that a high quality of experimental data is the key factor allowing us to obtain significant improvement in transition metal (TM)-hydrogen bond lengths from HAR in comparison with the IAM. Individual adjustments and better choices of the basis set can improve hydrogen positions. Average differences between TM-H bond lengths obtained with various DFT functionals upon including relativistic effects or between double-ζ and triple-ζ basis sets were not statistically significant. However, if all bonds formed by H atoms were considered, significant differences caused by different refinement strategies were observed. Finally, we examined the refinement of atomic thermal motions. Anisotropic refinement of hydrogen thermal motions with HAR was feasible only in some cases, and isotropically refined hydrogen thermal motions were in similar agreement with neutron values whether obtained with HAR or with the IAM.

PMID:36947670 | DOI:10.1021/acs.jpca.2c06998

Altern Ther Health Med. 2023 Mar 23:AT7783. Online ahead of print.

ABSTRACT

CONTEXT: In recent years, the number of women with unexplained infertility has increased, and clinicians consider poor endometrial receptivity (ER) to be one of the main reasons. ER can have great predictive value for in-vitro fertilization embryo transfer (IVF-ET)-induced pregnancy.

OBJECTIVE: The study intended to investigate the predictive value of ER-endometrial thickness (EMT) and type and hemodynamic parameters-using color-doppler ultrasound on the pregnancy outcome of IVF-ET for women of different ages.

DESIGN: The research team performed a prospective controlled study.

SETTING: The study took place at the Department of Reproductive Medicine at Hebei Reproductive Hospital in Shijiazhuang, China.

PARTICIPANTS: Participants were 841 infertile patients undergoing IVF-ET treatment at the hospital between March 01, 2018 and December 30, 2018. The research team divided participants into two groups: (1) participants diagnosed as having a clinical pregnancy after IVF-ET became the pregnancy group, with 439 participants, and (2) participants who didn’t become pregnant became the nonpregnancy group, with 402 participants.

OUTCOME MEASURES: The research team: (1) measured EMT, (2) determined endometrium types, (3) classified the intimal and subintimal blood flow, and (4) determined the hemodynamic parameters of the endometrium and subendometrium. The team also measured: (1) the systolic blood flow velocity (VS), (2) diastolic blood flow velocity (VD), and (3) average blood flow velocity (VM) three times and recorded the average value.

RESULTS: Statistically significant differences existed in the pregnancy and implantation rates among the different age groups for the groups with EMTs of <8 mm and 8-13 mm (P < .05). The results were similar in the endometrial Type A and endometrial Type B groups as well as between the endometrial blood flow Type 1 and Type 2 groups (P < .05). The distribution of endometrial blood flow types was significantly different between the groups (P = .002). In addition, statistically significant differences existed in the implantation rates between the <30 years and 30-34 groups in different blood-flow-type groups (P < .05). Based on the results of the ROC curve, high-quality embryos (0.566, 95%CI: 0.527-0.605) and endometrial blood flow types (0.554, 95%CI: 0.515-0.593) could not predict clinical pregnancy.

CONCLUSIONS: The pregnancy and implantation rates increased between the <30 and 30-34 age groups and them decreased between the age groups as age increased. EMT, endometrial type, and blood flow type can be valuable parameters in predicting the implantation and pregnancy rates of patients of different ages.

PMID:36947655

Altern Ther Health Med. 2023 Mar 23:AT7976. Online ahead of print.

ABSTRACT

OBJECTIVE: To evaluate the safety of the combination of pegylated liposomal doxorubicin and docetaxel in neoadjuvant therapy for breast cancer (BC) with axillary lymph nodes metastasis.

METHODS: In this single-arm study, 91 patients with clinical stage IIA-IIIc BC received 6 cycles of pegylated liposomal doxorubicin plus docetaxel as neoadjuvant chemotherapy (NAC). Trastuzumab was allowed in patients with human epidermal growth factor receptor 2-positive tumors. The effects of new anthracycline-polyethylene glycol liposomal doxorubicin on the patients’ hearts were studied. The changes in left ventricular ejection fraction (LVEF) before and after treatment were evaluated by echocardiography, and the levels of cardiac-specific biomarker troponin I (cTnI) and N terminal B natriuretic peptide (NT-pro-BNP) were noted before and after treatment.

RESULT: In our study, 88 patients completed 6 cycles of neoadjuvant chemotherapy. LVEF was within normal range; average LVEF was 67% at baseline, 66% after NAC. The difference was not statistically significant. However, LVEF decreased by more than 10% in 44.4% of patients. There was no significant difference in troponin I or NT-pro-BNP levels before or after treatment. No cardiac events with clinical symptoms were reported.

CONCLUSION: The combination of polyethylene glycol liposome adriamycin and docetaxel in neoadjuvant chemotherapy in patients with early BC with axillary lymph node metastasis has certain cardiac safety. And in the human epidermal growth factor receptor-2 (HER-2) positive population, polyethylene glycol liposome adriamycin combined with docetaxel and trastuzumab also has certain cardiac safety.

PMID:36947649

Arterioscler Thromb Vasc Biol. 2023 Apr;43(4):e123. doi: 10.1161/ATVBAHA.123.319052. Epub 2023 Mar 22.

NO ABSTRACT

PMID:36947607 | DOI:10.1161/ATVBAHA.123.319052

PLoS One. 2023 Mar 22;18(3):e0279417. doi: 10.1371/journal.pone.0279417. eCollection 2023.

ABSTRACT

Gastrointestinal associated lymphoid tissue (GALT) is an important component of the mucosal immune system. It is the largest mass of lymphoid tissues in the body and makes up more than 70% immune cells of entire body. GALT is considered to be the origin of systemic mucosal immunity and consists of solitary lymphoid nodules, aggregated lymphoid nodules (Peyer’s patches, PPs), scattered lymphoid tissues, and follicular associated epithelia. PPs play important roles as antigen inductive sites of the mucosal immune system, which are mainly distributed in the intestine of animals and humans (especially ileum and appendix). However, a special area of well-developed aggregated lymphoid nodules in the abomasum of Dromedary camel was found in our laboratory. Its existence was rarely described in the stomach before. In the present study, we investigated this special structure with the dromedary camels of different ages (young, 0.5-2 years; pubertal, 3-5 years; middle-aged, 6-16 years; old, 17-20 years), by the anatomical, histological and immunohistochemical approaches. The results showed that the special structure was mainly distributed in the cardiac glandular area of the abomasum, forming a triangular area. The mucosal folds in this area were significantly thicker than those in the surrounding region. These mucosal folds had two different forms, namely reticular mucosal folds (RMF) and longitudinal mucosal folds (LMF). There were abundant lymphoid nodules in the submucosa of RMF and LMF, which were arranged in one or multiple rows. The statistical analysis of the height and thickness of RMF and LMF showed that the structure was most developed in pubertal dromedary camels. The histological characteristics of the structure were the same as PPs in the intestine of the Dromedary camel, while anatomical appearance showed some difference. The immunohistochemical examination revealed that both immunoglobulin A (IgA) and G (IgG) antibodies-producing cells (APCs) were extensively distributed in the gastric lamina propria (LP) in all age group. Our finding suggest that camel stomach not only performs digestive functions, but also involves parts of body immunity.

PMID:36947571 | DOI:10.1371/journal.pone.0279417

PLoS One. 2023 Mar 22;18(3):e0282957. doi: 10.1371/journal.pone.0282957. eCollection 2023.

ABSTRACT

BACKGROUND: As the field of pain evaluation grows, newer and more targeted tools are being published for patient-centric evaluation of specific aspects of the pain experience. The Fremantle Back Awareness Questionnaire (FreBAQ) is intended to capture alterations in bodily awareness or perception. To date only region-specific (back, neck, shoulder, knee) versions have been published.

OBJECTIVES: The purpose of our study was to report on the properties of a new region-generic version of the FreBAQ, the FreBAQ-general. Structural validity, internal consistency, and convergent validity against external criteria were evaluated in a sample of Canadian military veterans with chronic pain, with results compared against those published for the region-specific FreBAQ versions.

METHODS: Eligible participants were those that had prior military service, were at least 18 years of age and self-identified as having chronic pain. We used a split-sample approach to Exploratory Factor Analysis (EFA) and Confirmatory Factor Analysis (CFA) on independent random samples. Factor structure, internal consistency, and associations with external criteria were used to compare against prior versions.

RESULTS: 328 respondents (74% of consented) completed at least 7 of the 9 FreBAQ-general questions. EFA and CFA on two independent samples offered support for both 6- and 7-item versions. Comparisons against the external criteria (pain severity, interference, catastrophizing) indicated no statistical superiority of one over the other, so in the interest of parsimony the 6-item FreBAQ-general was endorsed.

CONCLUSIONS: The Fremantle Body Awareness Questionnaire (FreBAQ-general) showed psychometric properties very much in alignment with those previously reported for the region-specific versions, and sound factorial validity accomplished with fewer items (6 vs. 9). We believe this version can be implemented in practice for those seeking a shorter scale without the need to have multiple region-specific versions on hand, though suggest that those seeking direct comparability with previously published work will still wish to use the original versions.

PMID:36947566 | DOI:10.1371/journal.pone.0282957

PLoS One. 2023 Mar 22;18(3):e0283179. doi: 10.1371/journal.pone.0283179. eCollection 2023.

ABSTRACT

The Interleukin (IL)-33 is important in several inflammatory diseases and its cellular receptor is the Interleukin 1 receptor-like 1 (IL1RL1), also called suppression of tumorigenicity 2 ligand (ST2L). This study investigated associations between single nucleotide variants (SNVs) in the IL33 gene and in the IL1RL1 (ST2) gene with periodontitis. Additionally, aimed to determine the role of Aggregatibacter actinomycetemcomitans (Aa) relative amount in the subgingival biofilm in these associations. A cross-sectional study was carried out with 506 individuals that answered a structured questionnaire used to collect their health status, socioeconomic-demographic, and behavioral characteristics. Periodontal examination was performed to determine the presence and severity of periodontitis, and subgingival biofilm samples were collected to quantify the relative amount of Aa by real time polymerase chain reaction. Human genomic DNA was extracted from whole blood cells and SNV genotyping was performed. Logistic regression estimated the association measurements, odds ratio (OR), and 95% confidence interval (95%CI), between the IL33 and ST2 genes with periodontitis, and subgroup analyses assessed the relative amount of Aa in these associations. 23% of individuals had periodontitis. Adjusted measurements showed a statistically significant inverse association between two SNVs of the ST2; rs148548829 (C allele) and rs10206753 (G allele). These two alleles together with a third SNV, the rs11693204 (A allele), were inversely associated with moderate periodontitis. One SNV of the IL33 gene also showed a statistically significant inverse association with moderate periodontitis. Nine SNVs of the ST2 gene were inversely associated with the relative amount of Aa. In the high Aa subgroup, there was a direct association between 11 SNVs of the ST2 gene and moderate periodontitis and two SNVs of the ST2 gene and severe periodontitis, and eight SNVs of the ST2 gene and periodontitis. These exploratory findings of genetic variants in IL-33/ST2 axis support the concept that the different tissue responses among individuals with periodontitis may be modulated by the host’s genetics, influencing the physiopathology of the disease.

PMID:36947565 | DOI:10.1371/journal.pone.0283179

PLoS Comput Biol. 2023 Mar 22;19(3):e1010154. doi: 10.1371/journal.pcbi.1010154. Online ahead of print.

ABSTRACT

Missing observations in trait datasets pose an obstacle for analyses in myriad biological disciplines. Considering the mixed results of imputation, the wide variety of available methods, and the varied structure of real trait datasets, a framework for selecting a suitable imputation method is advantageous. We invoked a real data-driven simulation strategy to select an imputation method for a given mixed-type (categorical, count, continuous) target dataset. Candidate methods included mean/mode imputation, k-nearest neighbour, random forests, and multivariate imputation by chained equations (MICE). Using a trait dataset of squamates (lizards and amphisbaenians; order: Squamata) as a target dataset, a complete-case dataset consisting of species with nearly complete information was formed for the imputation method selection. Missing data were induced by removing values from this dataset under different missingness mechanisms: missing completely at random (MCAR), missing at random (MAR), and missing not at random (MNAR). For each method, combinations with and without phylogenetic information from single gene (nuclear and mitochondrial) or multigene trees were used to impute the missing values for five numerical and two categorical traits. The performances of the methods were evaluated under each missing mechanism by determining the mean squared error and proportion falsely classified rates for numerical and categorical traits, respectively. A random forest method supplemented with a nuclear-derived phylogeny resulted in the lowest error rates for the majority of traits, and this method was used to impute missing values in the original dataset. Data with imputed values better reflected the characteristics and distributions of the original data compared to complete-case data. However, caution should be taken when imputing trait data as phylogeny did not always improve performance for every trait and in every scenario. Ultimately, these results support the use of a real data-driven simulation strategy for selecting a suitable imputation method for a given mixed-type trait dataset.

PMID:36947561 | DOI:10.1371/journal.pcbi.1010154

PLoS One. 2023 Mar 22;18(3):e0281994. doi: 10.1371/journal.pone.0281994. eCollection 2023.

ABSTRACT

The mental health crisis in graduate education combined with low treatment rates among engineering graduate students underscores the need for engineering graduate programs to provide effective methods to promote well-being. There is an extensive body of neuroscience research showing that contemplative practices, such as mindfulness, produce measurable effects on brain function and overall well-being. We hypothesized that a mindfulness-based training program designed for engineering graduate students would improve emotional well-being and, secondarily, enhance research capacity. An initial pilot study was conducted at a single institution (Phase 1), followed by a larger study conducted at both the original and a second institution (Phase 2) to gather additional data and show the program’s transferability. The program comprised eight weekly mindfulness training sessions. Individuals in the study were randomly assigned to either an intervention group or wait-list control group. We administered pre- and post-test surveys with quantitative measures designed to assess emotional and physical well-being, as well as creativity, research satisfaction, and desire to contribute to the betterment of society. Participants also completed a summative survey to evaluate the impact of the program on their well-being and research. Analysis revealed statistically significant findings: improved emotional health, decreased neuroticism, increased positive affect, decreased negative affect, and increased mindfulness in the intervention groups compared to the control groups. Intervention groups in Phase 2 also reported statistically significant improvement in satisfaction with their research. Our findings suggest that mindfulness training has the potential to play a vital professional and personal development role in graduate engineering education.

PMID:36947553 | DOI:10.1371/journal.pone.0281994

JMIR Public Health Surveill. 2023 Mar 22;9:e38633. doi: 10.2196/38633.

ABSTRACT

BACKGROUND: Case investigation and contact tracing are core public health activities used to interrupt disease transmission. These activities are traditionally conducted manually. During periods of high COVID-19 incidence, US health departments were unable to scale up case management staff to deliver effective and timely contact-tracing services. In response, digital contact tracing (DCT) apps for mobile phones were introduced to automate these activities. DCT apps detect when other DCT users are close enough to transmit COVID-19 and enable alerts to notify users of potential disease exposure. These apps were deployed quickly during the pandemic without an opportunity to conduct experiments to determine effectiveness. However, it is unclear whether these apps can effectively supplement understaffed manual contact tracers.

OBJECTIVE: The aims of this study were to (1) evaluate the effectiveness of COVID-19 DCT apps deployed in the United States during the COVID-19 pandemic and (2) determine if there is sufficient DCT adoption and interest in adoption to meet a minimum population use rate to be effective (56%). To assess uptake, interest and safe use covariates were derived from evaluating DCTs using the American Psychological Association App Evaluation Model (AEM) framework.

METHODS: We analyzed data from a nationally representative survey of US adults about their COVID-19-related behaviors and experiences. Survey respondents were divided into three segments: those who adopted a DCT app, those who are interested but did not adopt, and those not interested. Descriptive statistics were used to characterize factors of the three groups. Multivariable logistic regression models were used to analyze the characteristics of segments adopting and interested in DCT apps against AEM framework covariates.

RESULTS: An insufficient percentage of the population adopted or was interested in DCTs to achieve our minimum national target effectiveness rate (56%). A total of 17.4% (n=490) of the study population reported adopting a DCT app, 24.7% (n=697) reported interest, and 58.0% (n=1637) were not interested. Younger, high-income, and uninsured individuals were more likely to adopt a DCT app. In contrast, people in fair to poor health were interested in DCT apps but did not adopt them. App adoption was positively associated with visiting friends and family outside the home (odds ratio [OR] 1.63, 95% CI 1.28-2.09), not wearing masks (OR 0.52, 95% CI 0.38-0.71), and adopters thinking they have or had COVID-19 (OR 1.60, 95% CI 1.21-2.12).

CONCLUSIONS: Overall, a small percentage of the population adopted DCT apps. These apps may not be effective in protecting adopters’ friends and family from their maskless contacts outside the home given low adoption rates. The public health community should account for safe use behavioral factors in future public health contact-tracing app design. The AEM framework was useful in developing a study design to evaluate DCT effectiveness and safety.

PMID:36947135 | DOI:10.2196/38633