A New Zn(II) Metal Hybrid Material of 5-Nitrobenzimidazolium Organic Cation (C7H6N3O2)2[ZnCl4]: Elaboration, Structure, Hirshfeld Surface, Spectroscopic, Molecular Docking Analysis, Electric and Dielectric Properties

The slow solvent evaporation approach was used to create a single crystal of (CHNO)[ZnCl] at room temperature. Our compound has been investigated by single-crystal XRD which declares that the complex crystallizes in the monoclinic crystallographic system with the P2/c as a space group. The molecular arrangement of the compound can be described by slightly distorted tetrahedral ZnCl anionic entities and 5-nitrobenzimidazolium as cations, linked together by different non-covalent interaction types (H-bonds, Cl…Cl, π…π and C–H…π). Hirshfeld’s surface study allows us to identify that the dominant contacts in the crystal building are H…Cl/Cl…H contacts (37.3%). FT-IR method was used to identify the different groups in (CHNO)[ZnCl]. Furthermore, impedance spectroscopy analysis in 393 ≤ T ≤ 438 K shows that the temperature dependence of DC conductivity follows Arrhenius’ law. The frequency–temperature dependence of AC conductivity for the studied sample shows one region (E = 2.75 eV). In order to determine modes of interactions of compound with double stranded DNA, molecular docking simulations were performed at molecular level

Amino acid residues in five separate HLA genes can explain most of the known associations between the MHC and primary biliary cholangitis.

Primary Biliary Cholangitis (PBC) is a chronic autoimmune liver disease characterised by progressive destruction of intrahepatic bile ducts. The strongest genetic association is with HLA-DQA1*04:01, but at least three additional independent HLA haplotypes contribute to susceptibility. We used dense single nucleotide polymorphism (SNP) data in 2861 PBC cases and 8514 controls to impute classical HLA alleles and amino acid polymorphisms using state-of-the-art methodologies. We then demonstrated through stepwise regression that association in the HLA region can be largely explained by variation at five separate amino acid positions. Three-dimensional modelling of protein structures and calculation of electrostatic potentials for the implicated HLA alleles/amino acid substitutions demonstrated a correlation between the electrostatic potential of pocket P6 in HLA-DP molecules and the HLA-DPB1 alleles/amino acid substitutions conferring PBC susceptibility/protection, highlighting potential new avenues for future functional investigation

Insights into human genetic variation and population history from 929 diverse genomes.

Genome sequences from diverse human groups are needed to understand the structure of genetic variation in our species and the history of, and relationships between, different populations. We present 929 high-coverage genome sequences from 54 diverse human populations, 26 of which are physically phased using linked-read sequencing. Analyses of these genomes reveal an excess of previously undocumented common genetic variation private to southern Africa, central Africa, Oceania, and the Americas, but an absence of such variants fixed between major geographical regions. We also find deep and gradual population separations within Africa, contrasting population size histories between hunter-gatherer and agriculturalist groups in the past 10,000 years, and a contrast between single Neanderthal but multiple Denisovan source populations contributing to present-day human populations.Wellcome grants 098051 and 206194, and S.A.M. and R.D. also by Wellcome grant 207492. A.B. and P.S. were supported by the Francis Crick Institute (FC001595) which receives its core funding from Cancer Research UK, the UK Medical Research Council and the Wellcome Trust. P.S. was also supported by the European Research Council (grant no. 852558) and the Wellcome Trust (217223/Z/19/Z). R.H. was supported by a Gates Cambridge scholarship. P.H. was supported by Estonian Research Council Grant PUT1036. D.R. is an Investigator of the Howard Hughes Medical Institute

Spatial Distribution and Hydrogeochemical Factors Influencing the Occurrence of Total Coliform and E. coli Bacteria in Groundwater in a Hyperarid Area, Ad-Dawadmi, Saudi Arabia

Coliforms (FB) posing population health risks in groundwater (GW) have been identified for decades, with recent studies assessing how hydrogeological and non-hydrogeological parameters correlate with their presence. This study focused on explaining the physicochemical and hydrological factors influencing the presence of fecal contamination in the GW system of Ad-Dawadmi, KSA, a hyperarid area facing a prolonged drought. It was designed and implemented by sampling 47 working wells and their laboratory analysis. The data analyses indicated that the salinity exhibited a purification effect such that at levels higher than 3500 and 6000 mg/L, no E. coli and total coliform (TC) were detected. Heavy metals, especially copper, showed strong, hygienic effects at 195 and 300 µg/L thresholds for E. coli and TC, respectively, while those of Fe were at 1200 and 2000 µg/L. Nitrates, dissolved organic carbon (DOC), and dissolved oxygen (DO) showed a quasi-random interrelationship with FB. The occurrence of FB in boreholes up to 52 m below ground level (BGL) challenges the single water resource in the region. Integrating various analyses help constrain and provide multiple lines of evidence for the inferred remarks. This work presented some methodological aspects for understanding the effects of the physicochemical and hydrogeological factors on FB that may better protect water quality and improve human health outcomes

Conceptual Evaluation of Factors Controlling Groundwater Chemistry in Ad-Dawadmi, Saudi Arabia, Using Visualization and Multiple Lines of Evidence

Understanding the hydrogeochemical and physicochemical processes and factors controlling the chemical characteristics of groundwater (GW) is essential in water resources studies. In this work, the authors explored, applied, and evaluated the practicality of a series of analysis methods, exploring their ability to improve the representation of the generic GW chemical datasets. The demonstration resulted in a detailed explanation of findings and interpretations, which benefits newcomers who may not be experts in managing such data. Visualization-based, facile, readily readable, and interpretable graphs were tuned and applied to identify the interconnected controlling factors. The examined varieties were bubble diagrams, 3D surface plots, and scatter box plot matrices. Box plot matrices yielded intensive information about the significant interacting parameters in one graph. Employing bubble diagrams produced vast detail, allowing the identification of the significant processes and enabling the recognition of internally acting mechanisms that were otherwise hidden. The identified GW evolution processes include aerosol dissolution, evaporation, direct and reverse ion exchange, precipitation of calcium salts, flushing out of soil-bounded salts, and rock weathering. pH and HCO3− fluctuations coupled with evaporation were recognized as prominent factors giving rise to the vicious salinization cycle, which is thought to be the process causing the worst deterioration in the GW quality and the salinity within the study area

Advancement in pleura effusion diagnosis: a systematic review and meta-analysis of point-of-care ultrasound versus radiographic thoracic imaging

Abstract Background Pleural effusion is a fluid buildup in the pleural space that mostly result from congestive heart failure, bacterial pneumonia, malignancy, and pulmonary embolism. The diagnosis of this condition can be challenging as it presents symptoms that may overlap with other conditions; therefore, imaging diagnostic tools such as chest x-ray/radiograph (CXR), point-of-care ultrasound (POCUS), and computed tomography (CT) have been employed to make an accurate diagnosis. Although POCUS has high diagnostic accuracy, it is yet to be considered a first-line diagnostic tool as most physicians use radiography. Therefore, the current meta-analysis was designed to compare POCUS to chest radiography. Methods n extended search for studies related to our topic was done on five electronic databases, including PubMed, Medline, Embase, Scopus, and Google Scholar. A quality assessment using the Quality Assessment of Diagnostic Accuracy Studies tool (QUADAS-2) was performed on all eligible articles obtained from the databases. Moreover, the diagnostic accuracy of POCUS and CXR was performed using STATA 16 software. Results Our search yielded 1642 articles, of which only 18 were eligible for inclusion and analysis. The pooled analysis showed that POCUS had a higher diagnostic accuracy compared to CXR (94.54% (95% CI 91.74–97.34) vs. 67.68% (95% CI 58.29–77.08) and 97.88% (95% CI 95.77–99.99) vs. 85.30% (95% CI 80.06–90.54) sensitivity and specificity, respectively). A subgroup analysis based on the position of patients during examinations showed that POCUS carried out in supine and upright positions had higher specificity than other POCUS positions (99%). In comparison, lateral decubitus CXR had higher sensitivity (96%) and specificity (99%) than the other CXR positions. Further subgroup analyses demonstrated that CXR had higher specificity in studies that included more than 100 patients (92.74% (95% CI 85.41–100). Moreover, CXR tends to have a higher diagnostic accuracy when other CXR positions are used as reference tests (93.38% (95% CI 86.30–100) and 98.51% (95% CI 94.65–100) sensitivity and specificity, respectively). Conclusion POCUS as an imaging modality has higher diagnostic accuracy than CXR in detecting pleural effusion. Moreover, the accuracy is still high even when performed by physicians with less POCUS training. Therefore, we suggest it is considered a first-line imaging tool for diagnosing pleural effusion at the patients’ bedside

The genomic history of the Middle East

The Middle East region is important to understand human evolution and migrations but is underrepresented in genomic studies. Here, we generated 137 high-coverage physically phased genome sequences from eight Middle Eastern populations using linked-read sequencing. We found no genetic traces of early expansions out-of-Africa in present-day populations but found Arabians have elevated Basal Eurasian ancestry that dilutes their Neanderthal ancestry. Population sizes within the region started diverging 15–20 kya, when Levantines expanded while Arabians maintained smaller populations that derived ancestry from local hunter-gatherers. Arabians suffered a population bottleneck around the aridification of Arabia 6 kya, while Levantines had a distinct bottleneck overlapping the 4.2 kya aridification event. We found an association between movement and admixture of populations in the region and the spread of Semitic languages. Finally, we identify variants that show evidence of selection, including polygenic selection. Our results provide detailed insights into the genomic and selective histories of the Middle East

Synthesis, Crystal Structure, DFT Theoretical Calculationand Physico-Chemical Characterization of a New Complex Material (C6H8Cl2N2)2[Cd3Cl10]·6H2O

The chemical preparation, crystal structure, Hirshfeld surface analysis and spectroscopic characterization of the novel cadmium (II) 2,5-dichloro-p-phenylendiaminium decachlorotricadmate(II) hexahydrate complex, (C6H8Cl2N2)2[Cd3Cl10]·6H2O, has been reported. The atomic arrangement can be described as built up by an anionic framework, formed by edge-sharing [CdCl6]2− octahedra in linear polymeric chains spreading along the a-axis, while the organic cations surround these latters. The inspection of the Hirshfeld surface analysis helps to discuss the strength of hydrogen bonds and to quantify the inter-contacts, which reveal that H…Cl/Cl…H (38.9%), H…H (13.9%), and Cd…Cl/Cl…Cd (12.4%) are the main interactions that govern the crystal packing of the studied structure. SEM/EDXwas carried out and the powder XRD confirmed the good crystallinity of the material. FT-IR and the DFT calculation reveal the good correlation between the experimental and the theoretical wavenumbers. The HOMO-LUMO energy gap was used to predict the electric conductivity of the compound. Finally, the thermal TGA/DTA analysis shows stability until 380 K

Population structure, stratification, and introgression of human structural variation

Structural variants contribute substantially to genetic diversity and are important evolutionarily and medically, but they are still understudied. Here we present a comprehensive analysis of structural variation in the Human Genome Diversity panel, a high-coverage dataset of 911 samples from 54 diverse worldwide populations. We identify, in total, 126,018 variants, 78% of which were not identified in previous global sequencing projects. Some reach high frequency and are private to continental groups or even individual populations, including regionally restricted runaway duplications and putatively introgressed variants from archaic hominins. By de novo assembly of 25 genomes using linked-read sequencing, we discover 1,643 breakpoint-resolved unique insertions, in aggregate accounting for 1.9 Mb of sequence absent from the GRCh38 reference. Our results illustrate the limitation of a single human reference and the need for high-quality genomes from diverse populations to fully discover and understand human genetic variation

Ancient genomes illuminate Eastern Arabian population history and adaptation against malaria.

The harsh climate of Arabia has posed challenges in generating ancient DNA from the region, hindering the direct examination of ancient genomes for understanding the demographic processes that shaped Arabian populations. In this study, we report whole-genome sequence data obtained from four Tylos-period individuals from Bahrain. Their genetic ancestry can be modeled as a mixture of sources from ancient Anatolia, Levant, and Iran/Caucasus, with variation between individuals suggesting population heterogeneity in Bahrain before the onset of Islam. We identify the G6PD Mediterranean mutation associated with malaria resistance in three out of four ancient Bahraini samples and estimate that it rose in frequency in Eastern Arabia from 5 to 6 kya onward, around the time agriculture appeared in the region. Our study characterizes the genetic composition of ancient Arabians, shedding light on the population history of Bahrain and demonstrating the feasibility of studies of ancient DNA in the region.French Ministry of Foreign Affairs, Bahrain Authority for Culture and Antiquities, Dubai Police GH