Crystal structure and Hirshfeld surface analysis of dimethyl 4'-bromo-3-oxo-5-(thio-phen-2-yl)-3,4,5,6-tetra-hydro-[1,1'-biphen-yl]-2,4-di-carboxyl-ate.

In the title compound, C20H17BrO5S, mol-ecules are connected by inter-molecular C-H⋯S hydrogen bonds with R 2 2(10) ring motifs, forming ribbons along the b-axis direction. C-H⋯π inter-actions consolidate the ribbon structure while van der Waals forces between the ribbons ensure the cohesion of the crystal structure. According to a Hirshfeld surface analysis, H⋯H (40.5%), O⋯H/H⋯O (27.0%), C⋯H/H⋯C (13.9%) and Br⋯H/H⋯Br (11.7%) inter-actions are the most significant contributors to the crystal packing. The thio-phene ring and its adjacent di-carboxyl-ate group and the three adjacent carbon atoms of the central hexene ring to which they are attached were refined as disordered over two sets of sites having occupancies of 0.8378 (15) and 0.1622 (15). The thio-phene group is disordered by a rotation of 180° around one bond.

Crystal structure and Hirshfeld surface analysis of 2,4-di-amino-6-[(1Z,3E)-1-cyano-2,4-di-phenyl-penta-1,3-dien-1-yl]pyridine-3,5-dicarbo-nitrile monohydrate.

The asymmetric unit of the title compound, C25H18N6·H2O, comproses two mol-ecules (I and II), together with a water mol-ecule. The terminal phenyl groups attached to the methyl groups of the mol-ecules I and II do not overlap completely, but are approximately perpendicular. In the crystal, the mol-ecules are connected by N-H⋯N, C-H⋯N, O-H⋯N and N-H⋯O hydrogen bonds with each other directly and through water mol-ecules, forming layers parallel to the (001) plane. C-H⋯π inter-actions between these layers ensure the cohesion of the crystal structure. A Hirshfeld surface analysis indicates that H⋯H (39.1% for mol-ecule I; 40.0% for mol-ecule II), C⋯H/H⋯C (26.6% for mol-ecule I and 25.8% for mol-ecule II) and N⋯H/H⋯N (24.3% for mol-ecules I and II) inter-actions are the most important contributors to the crystal packing.

Employers' perceptions of supports provided to their employees with disabilities.

The employment of individuals with disabilities is significantly low. Many factors are associated with this issue; however, support and accommodations that can be provided to such individuals can improve their employment rate and outcomes. This study aimed to examine the support provided to employees with disabilities in Saudi Arabia. The descriptive approach was utilized, and a survey was used to collect the data. The sample consisted of 86 employer participants to examine the support of their employees with disabilities. Findings revealed that the support provided was high, and the participants reported that such support facilitates finding and maintaining a job. In addition, the variables were all found to have no significant differences. Providing needed and necessary support is an effective strategy that leads to competitive employment for individuals with disabilities, especially for the long term. Implications and recommendations are also discussed.

Attitudes, Beliefs, and Behaviors of Topical Antibiotic Prescribing among Primary Care Providers in Saudi Arabia: A Cross-Sectional Study.

BACKGROUND: The World Health Organization (WHO) estimates that 20-50% of antibiotics are misused in society. In addition to the development of antimicrobial resistance, topical antibiotics have been associated with adverse effects such as allergic contact dermatitis (ACD) and inadequate wound healing. This study investigated the appropriateness of topical antibiotic prescriptions among primary care providers in Saudi Arabia. METHODS: A cross-sectional survey was conducted among Saudi Arabian primary care providers (physicians (general, family, and internal medicine)) employed in governmental and non-governmental healthcare facilities (primary care centers and outpatient clinics). RESULTS: In total, 222 participants were included in the analysis. A total of 73% agreed that inappropriate topical antibiotic use puts patients at risk, and 43% reported antibiotic resistance in daily practice. Many respondents lacked knowledge of the proper indications for topical antibiotics, and 66.2% attributed this to a lack of updated knowledge, while 45% blamed inadequate supervision. CONCLUSION: Antibiotic prescription patterns deviated from the standards recommended by WHO. This calls for continuous review at all levels of healthcare, providing more physician education and ensuring that antibiotic therapy guidelines are easily accessible and effectively used to avoid the negative consequences of inappropriate antibiotic prescription.

Patient Experience With Resident Versus Staff Physicians: Results From a Cross-Sectional Patient Survey From Canadian Family Medicine Residencies.

BACKGROUND AND OBJECTIVES: We compared experiences of patients who reported usually being seen by a resident with those usually seen by a staff physician. METHODS: We analyzed responses to a patient experience survey distributed at 13 family medicine teaching practices affiliated with the University of Toronto between May and June 2020. We analyzed responses to seven questions pertaining to timely access, continuity, and patient-centeredness. We compared responses between two types of usual primary care clinicians and calculated odds ratios before and after adjustment for patient characteristics. RESULTS: We analyzed data from 6,545 unique surveys; 18.6% reported their usual clinician was a resident physician. Resident patients were more likely to be older, born outside of Canada, report a high school education or less, and report having difficulty making ends meet. Compared to patients of staff physicians, patients of resident physicians had lower odds of being able to see their preferred primary care clinician and lower odds of getting nonurgent care in a reasonable time. They also had lower odds of reporting patient-centered care, but we found no significant differences in whether the time for an urgent appointment was about right or whether accessing care after hours was easy. CONCLUSIONS: In our setting, patients who reported usually seeing resident physicians had worse continuity of care and timeliness for nonurgent care than patients who reported usually seeing staff physicians despite resident patients being older, sicker, and having a lower socioeconomic position. Postgraduate training programs need to test models to support access and continuity for resident patient panels.

Edge based metric dimension of various coffee compounds.

An important dietary source of physiologically active compounds, coffee also contains phenolic acids, diterpenes, and caffeine. According to a certain study, some coffee secondary metabolites may advantageously modify a number of anti-cancer defense systems. This research looked at a few coffee chemical structures in terms of edge locating numbers or edge metric size to better understand the mechanics of coffee molecules. Additionally, this research includes graph theoretical properties of coffee chemical structures. The chemicals found in coffee, such as caffeine, diterpene or cafestol, kahweol, chlorogenic, caffeic, gallotannins, and ellagitannins, are especially examined in these publications.

Topological Insights into Nanostar Dendrimers by Computing the Augmented Zagreb Index.

BACKGROUND: The field of nanobiotechnology uses precise nanofabrication techniques to advance our understanding and control of biological systems. Due to their remarkable properties, dendrimers, which are hyperbranched macromolecular structures with distinct and well-defined architectures, have emerged as pivotal entities within this field. They are gaining increasing attention for their potential to catalyze a paradigm shift in medical therapeutics, biotechnological applications, and advanced material sciences. OBJECTIVE: This paper focuses on a novel analytical expression and determines the precise value of the augmented Zagreb index, a topological descriptor, for eight classes of nanostar dendrimers. METHODS: The Zagreb index is a topological invariant to predict molecular behaviour and reactivity. In this paper, we have explored its application in characterizing the branching of nanostar dendrimers through computational modelling and mathematical rigor. RESULTS: Our research has measured the augmented Zagreb index for nanostar dendrimers, which fall into eight distinct classes. The results better explain the relationship between the dendrimers' topology and chemical properties. This correlation has implications for their structural stability and reactivity, potentially leading to new applications. CONCLUSION: Developing the augmented Zagreb index for nanostar dendrimers is a significant breakthrough in nanobiotechnology. Based on the correlation between the calculated topological index and the corresponding molecular attributes, our analytical approach has opened up new possibilities for designing and synthesizing dendrimers tailored to specific functions in medical and material science applications. This precise topological quantification could significantly enhance the utility and functionalization of dendrimers in cutting-edge nanotechnological applications.

Fundamental aspects of the molecular topology of fuchsine acid dye with connection numbers.

Fuchsine acid serves as a supramolecular dye in Masson's trichrome stain, finding extensive applications in histology. It is also utilized with picric acid in Van Gieson's method to reveal red collagen fibers and in Masson's trichrome to highlight smooth muscle in contrast to collagen. Beyond these applications, it plays a crucial role in electronic fields and photonic devices as an organic semiconductor. Therefore, investigating and predicting the complex molecular structure of fuchsine acid becomes essential, serving as the foundation for understanding its physicochemical features. This article employs topological modeling, specifically a connection number edge partition, to explore the supramolecular nature of fuchsine acid. Closed formulae for key degree-based molecular descriptors are derived, aiming to illuminate the effectiveness of these descriptors for QSAR and QSPR analyses.

Crystal structure and Hirshfeld surface analysis of 6-imino-8-(4-methyl-phen-yl)-1,3,4,6-tetra-hydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarbo-nitrile.

In the ten-membered 1,3,4,6-tetra-hydro-2H-pyrido[1,2-a]pyrimidine ring system of the title compound, C17H15N5, the 1,2-di-hydro-pyridine ring is essentially planar (r.m.s. deviation = 0.001 Å), while the 1,3-diazinane ring has a distorted twist-boat conformation. In the crystal, mol-ecules are linked by N-H⋯N and C-H⋯N hydrogen bonds, forming a three-dimensional network. In addition, C-H⋯π inter-actions form layers parallel to the (100) plane. Thus, crystal-structure cohesion is ensured. According to a Hirshfeld surface study, H⋯H (40.4%), N⋯H/H⋯N (28.6%) and C⋯H/H⋯C (24.1%) inter-actions are the most important contributors to the crystal packing.

Protection of natural infection against reinfection with SARS-CoV-2 JN.1 variant.

Overall effectiveness of infection in preventing reinfection with SARS-CoV-2 JN.1 variant was estimated at 1.8% (95% CI: -9.3-12.6%), and demonstrated rapid decline over time since the previous infection, decreasing from 82.4% (95% CI: 40.9 to 94.7%) within 3 to less than 6 months, to a negligible level after one year.

Double edge resolving set and exchange property for nanosheet structure.

The exploration of edge metric dimension and its applications has been an ongoing discussion, particularly in the context of nanosheet graphs formed from the octagonal grid. Edge metric dimension is a concept that involves uniquely identifying the entire edge set of a structure with a selected subset from the vertex set, known as the edge resolving set. Let's consider two distinct edge resolving sets, denoted as Re1 and Re2, where Re1≠Re2. In such instances, it indicates that the graph G possesses a double-edge resolving set. This implies the existence of two different subsets of the vertex set, each capable of uniquely identifying the entire edge set of the graph. In this article, we delve into the edge metric dimension of nanosheet graphs derived from the octagonal grid. Additionally, we initiate a discussion on the exchange property associated with the edge resolving set. The exchange property holds significance in the study of resolving sets, playing a crucial role in comprehending the structure and properties of the underlying graph.

Crystal structure and Hirshfeld surface analysis of 4-oxo-3-phenyl-2-sulfanyl-idene-5-(thio-phen-2-yl)-3,4,7,8,9,10-hexa-hydro-2H-pyrido[1,6-a:2,3-d']di-pyrimidine-6-carbo-nitrile.

In the title compound, C21H15N5OS2, mol-ecular pairs are linked by N-H⋯N hydrogen bonds along the c-axis direction and C-H⋯S and C-H⋯O hydrogen bonds along the b-axis direction, with R 2 2(12) and R 2 2(16) motifs, respectively, thus forming layers parallel to the (10) plane. In addition, C=S⋯π and C≡N⋯π inter-actions between the layers ensure crystal cohesion. The Hirshfeld surface analysis indicates that the major contributions to the crystal packing are H⋯H (43.0%), C⋯H/H⋯C (16.9%), N⋯H/H⋯N (11.3%) and S⋯H/H⋯S (10.9%) inter-actions.

PEC-PRO: A new prognostic score from a series of 87 patients with localized perivascular epithelioid cell neoplasms (PEComas) treated with curative intent.

BACKGROUND: Perivascular epithelioid cell neoplasms (PEComas) encompass a heterogeneous family of mesenchymal tumors. Previously described clinicopathologic features aimed at distinguishing benign from malignant variants but lacked prognostic value. METHODS: This retrospective analysis examined clinicopathologic data from patients who had localized PEComa across French Sarcoma Network centers. The authors analyzed 12 clinicopathologic features in a Cox proportional hazard framework to derive a multivariate prognostic risk model for event-free survival (EFS). They built the PEComa prognostic score (PEC-PRO), in which scores ranged from 0 to 5, based on the coefficients of the multivariate model. Three groups were identified: low risk (score = 0), intermediate risk (score = 1), and high risk (score ≥ 2). RESULTS: Analyzing 87 patients who had a median 46-month follow-up (interquartile range, 20-74 months), the median EFS was 96.5 months (95% confidence interval [CI], 47.1 months to not applicable), with 2-year and 5-year EFS rates of 64.7% and 58%, respectively. The median overall survival was unreached, with 2-year and 5-year overall survival rates of 82.3% and 69.3%, respectively. The simplified Folpe classification did not correlate with EFS. Multivariate analysis identified three factors affecting EFS: positive surgical margins (hazard ratio [HR], 5.17; 95% CI, 1.65-16.24; p = .008), necrosis (HR, 3.94; 95% CI, 1.16-13.43; p = .030), and male sex (HR, 3.13; 95% CI, 1.19-8.27; p = 0.023). Four variables were retained in the prognostic model. Patients with low-risk PEC-PRO scores had a 2-year EFS rate of 93.7% (95% CI, 83.8%-100.0%), those with intermediate-risk PEC-PRO scores had a 2-year EFS rate of 67.4% (95% CI, 53.9%-80.9%), and those with high-risk PEC-PRO scores had a 2-year EFS rate of 2.3% (95% CI, 0.0%-18.3%). CONCLUSIONS: The PEC-PRO score reliably predicts the risk of postoperative recurrence in patients with localized PEComa. It has the potential to improve follow-up strategies but requires validation in a prospective trial.

Crystal structure and Hirshfeld surface analysis of 4-(2-chloro-eth-yl)-5-methyl-1,2-di-hydro-pyrazol-3-one.

In the crystal of the title compound, C6H9ClN2O, mol-ecular pairs form dimers with an R 2 2(8) motif through N-H⋯O hydrogen bonds. These dimers are connect into ribbons parallel to the (100) plane with R 4 4(10) motifs by N-H⋯O hydrogen bonds along the c-axis direction. In addition, π-π [centroid-to-centroid distance = 3.4635 (9) Å] and C-Cl⋯π inter-actions between the ribbons form layers parallel to the (100) plane. The three-dimensional consolidation of the crystal structure is also ensured by Cl⋯H and Cl⋯Cl inter-actions between these layers. According to a Hirshfeld surface study, H⋯H (43.3%), Cl⋯H/H⋯Cl (22.1%) and O⋯H/H⋯O (18.7%) inter-actions are the most significant contributors to the crystal packing.

Crystal structure and Hirshfeld surface analysis of (2E)-1-phenyl-3-(1H-pyrrol-2-yl)propen-1-one.

The title com-pound, C13H11NO, adopts an E configuration about the C=C double bond. The pyrrole ring is inclined to the phenyl ring at an angle of 44.94 (8)°. In the crystal, mol-ecules are linked by N-H⋯O hydrogen bonds, forming ribbons parallel to (020) in zigzag C(7) chains along the a axis. These ribbons are connected via C-H⋯π inter-actions, forming a three-dimensional network. No significant π-π inter-actions are observed.

Lung disease recognition methods using audio-based analysis with machine learning.

The use of computer-based automated approaches and improvements in lung sound recording techniques have made lung sound-based diagnostics even better and devoid of subjectivity errors. Using a computer to evaluate lung sound features more thoroughly with the use of analyzing changes in lung sound behavior, recording measurements, suppressing the presence of noise contaminations, and graphical representations are all made possible by computer-based lung sound analysis. This paper starts with a discussion of the need for this research area, providing an overview of the field and the motivations behind it. Following that, it details the survey methodology used in this work. It presents a discussion on the elements of sound-based lung disease classification using machine learning algorithms. This includes commonly prior considered datasets, feature extraction techniques, pre-processing methods, artifact removal methods, lung-heart sound separation, deep learning algorithms, and wavelet transform of lung audio signals. The study introduces studies that review lung screening including a summary table of these references and discusses the literature gaps in the existing studies. It is concluded that the use of sound-based machine learning in the classification of respiratory diseases has promising results. While we believe this material will prove valuable to physicians and researchers exploring sound-signal-based machine learning, large-scale investigations remain essential to solidify the findings and foster wider adoption within the medical community.

Randomized controlled trial demonstrates novel tools to assess patient outcomes of Indigenous cultural safety training.

BACKGROUND: Health care routinely fails Indigenous peoples and anti-Indigenous racism is common in clinical encounters. Clinical training programs aimed to enhance Indigenous cultural safety (ICS) rely on learner reported impact assessment even though clinician self-assessment is poorly correlated with observational or patient outcome reporting. We aimed to compare the clinical impacts of intensive and brief ICS training to control, and to assess the feasibility of ICS training evaluation tools, including unannounced Indigenous standardized patient (UISP) visits. METHOD: Using a prospective parallel group three-arm randomized controlled trial design and masked standardized patients, we compared the clinical impacts of the intensive interactive, professionally facilitated, 8- to10-h Sanyas ICS training; a brief 1-h anti-bias training adapted to address anti-Indigenous bias; and control continuing medical education time-attention matched to the intensive training. Participants included 58 non-Indigenous staff physicians, resident physicians and nurse practitioners from family practice clinics, and one emergency department across four teaching hospitals in Toronto, Canada. Main outcome measures were the quality of care provided during UISP visits including adjusted odds that clinician would be recommended by the UISP to a friend or family member; mean item scores on patient experience of care measure; and clinical practice guideline adherence for NSAID renewal and pain assessment. RESULTS: Clinicians in the intensive or brief ICS groups had higher adjusted odds of being highly recommended to friends and family by standardized patients (OR 6.88, 95% CI 1.17 to 40.45 and OR 7.78, 95% CI 1.05 to 58.03, respectively). Adjusted mean item patient experience scores were 46% (95% CI 12% to 80%) and 40% (95% CI 2% to 78%) higher for clinicians enrolled in the intensive and brief training programs, respectively, compared to control. Small sample size precluded detection of training impacts on clinical practice guideline adherence; 100% of UISP visits were undetected by participating clinicians. CONCLUSIONS: Patient-oriented evaluation design and tools including UISPs were demonstrated as feasible and effective. Results show potential impact of cultural safety training on patient recommendation of clinician and improved patient experience. A larger trial to further ascertain impact on clinical practice is needed. TRIAL REGISTRATION: Clinicaltrials.org NCT05890144. Retrospectively registered on June 5, 2023.

Establishing ZIF-8 as a reference material for hydrogen cryoadsorption: An interlaboratory study.

Hydrogen storage by cryoadsorption on porous materials has the advantages of low material cost, safety, fast kinetics, and high cyclic stability. The further development of this technology requires reliable data on the H2 uptake of the adsorbents, however, even for activated carbons the values between different laboratories show sometimes large discrepancies. So far no reference material for hydrogen cryoadsorption is available. The metal-organic framework ZIF-8 is an ideal material possessing high thermal, chemical, and mechanical stability that reduces degradation during handling and activation. Here, we distributed ZIF-8 pellets synthesized by extrusion to 9 laboratories equipped with 15 different experimental setups including gravimetric and volumetric analyzers. The gravimetric H2 uptake of the pellets was measured at 77 K and up to 100 bar showing a high reproducibility between the different laboratories, with a small relative standard deviation of 3-4 % between pressures of 10-100 bar. The effect of operating variables like the amount of sample or analysis temperature was evaluated, remarking the calibration of devices and other correction procedures as the most significant deviation sources. Overall, the reproducible hydrogen cryoadsorption measurements indicate the robustness of the ZIF-8 pellets, which we want to propose as a reference material.

Tenability on schiff base Hydrazone derivatives and Frontier molecular orbital.

Context hydrazine compounds based on 1,3,5-triazine were synthesised and their molecular structures were characterised by elemental analysis, Electronic, IR and 1H NMR spectra. The spectral behaviour of the newly prepared compounds in organic solvents of different polarities was extensively studied and correlated to the molecular structure. In this study, 1,3,5-Triazine derivatives (L1, L6, L7, L8) have been subjected to theoretical studies using the Semi-empirical PM3 quantum chemical method. The physical-chemical properties of some Hydrazone derivatives are determined theoretically. The molecular geometry, the Highest Occupied Molecular Orbital (HOMO) - Lowest Unoccupied Molecular Orbital (LUMO) energy gap, molecular hardness (η), ionisation energy (IE), Electron affinity and total energy were analysed, and applications as biological effects were done.