Explore the vast range of titles available.

In this paper, we report electronic, magnetic, mechanical thermodynamic, and thermoelectric properties of Mn 2 PtV using density functional theory. Generalized gradient approximation (GGA) and GGA + U , where U is Hubbard correlation, have been set forth to examine the material for various properties. The material was found to have cubic Fm-3m (225) as the stable ground state. The investigated electronic results within GGA and GGA + U both present metallic nature for the compound. The calculated magnetic moment of 4.87 μ B was found for the compound. From mechanical investigation, the material was found to be highly elastic anisotropic, hard, and ductile. The thermodynamic parameters like bulk modulus ( B ), specific heat at constant volume ( C v ), Grüneisen parameter (γ), and Debye temperature ( θ D ) have been predicted with temperature and pressure variation, using quasi-harmonic Debye model. From thermoelectric investigation, the calculated value of Seebeck coefficient was found negative in the entire temperature for both spins, suggesting electrons as charge carriers. The total electronic thermal conductivity was found to have increasing nature with temperature. Power factor (PF), which decides the thermoelectric potential of a material, was found to have a pleasant value under high temperature. The calculated value of PF was found to be 0.75 × 10 12  WK −2  m −1  s −1 at 1000 K; hence, the material can find its possible application in waste heat management.

Abstract Herein, we report our density functional theory calculations for structure, electronic, thermodynamic and mechanical properties of MBiO3 (M = Rb, Cs, Tl), compounds of perovskites oxide family. Exchange-correlation potential was treated with generalized gradient and local density approximations. From available ionic data, the tolerance factors and lattice constants were calculated. The values of tolerance factors provided the stability guarantee of MBiO3 compounds in cubic phase while the obtained lattice constants are in accordance to the available data. The cubic phase stability was further confirmed from elastic constants. The electronic structure results disclosed these materials as metallic. Mechanically, all the three perovskites were found as brittle from Cauchy’s pressure, Pugh ratio and Poisson’s ratio. The thermodynamic calculations have been performed using quasi-harmonic Debye model. Thermal properties like Debye temperature, specific heat capacity and thermal expansion have been presented with the variation of temperature and pressure. Graphical abstract

The Bakarwals of Jammu and Kashmir are a nomadic pastoral group, notified as a Scheduled Tribe (ST), under the Jammu and Kashmir Scheduled Tribes Act, 1991. Ensuing from ethnographic fieldwork conducted with the Bakarwals in the Jammu and Kashmir region, this paper argues that the traditional marriage practices of the Bakarwals have transformed in the contemporary times with respect to the various processes associated with globalization and the increasing access to the new facilities of mobility. The cultural transactions resulting as a part of liberalization and globalization have led the Bakarwals to associate with modern traditions, rituals and customs, which are essentially non-Bakarwal patterns of life. This paper highlights the new patterns and meanings adopted by the Bakarwals of Kashmir as a mode of their new existence. The exposure to new variants of contemporary culture and shrinking pastures have made many Bakarwals to give up their traditional occupation of rearing livestock —an occupation once seen as sacred. Many of the Bakarwals have started practising agricultural farming, while few have started working as labourers and others have started taking “modern” occupations like driving. In marriages too, the Bakarwals are seen to follow the traditions and rituals followed by the non-Bakarwal groups. The Bakarwals used to have their own traditions, customs and rituals in marriages which were not seen in other non-Bakarwal groups. However, in contemporary times, the Bakarwals are avoiding these ancestral traditions, rituals and customs. This paper is an attempt to document the changes in the marriage practices and rituals, which were once cherished by the Bakarwals but now seem on the verge of extinction.

In the present paper we have investigated tungsten-based cubic perovskite oxides RbWO3 and CsWO3 for structural, electronic and elastic-mechanical results using first-principles density functional theory. Generalized gradient approximation (GGA) and local density approximation (LDA) have been used for structural optimization. The calculated results like lattice constant, volume, bulk modulus, pressure derivative of bulk modulus and energy have been obtained from both GGA and LDA. Results of band structure calculations along high-symmetry directions of the Brillouin zone and the density of states showed the metallic nature for both the materials. The d-states of tungsten and p-states of oxygen are found to be present at the Fermi level and are responsible for the metallic nature of these compounds. The elastic constants (C11, C12 and C44) have been computed in order to understand the mechanical stability of these materials. Using the value of these elastic constants, some important mechanical properties of these materials like Young’s modulus, shear modulus and bulk modulus have been predicted. Both the materials were found to have a large bulk modulus, Young’s modulus and shear modulus, and hence may serve as important candidates in fuel cells as electrode materials. The calculated melting temperature from elastic constants for both the materials was found to be large enough, equal to 3215 ± 300 K and 3016 ± 300 K, respectively, for RbWO3 and CsWO3. Cauchy’s pressure (C12–C44), Poisson’s ratio (υ) and the Pugh ratio (B/G) predict both the materials as brittle. Thermodynamic parameters like specific heat capacity, Debye temperature and thermal expansion have been calculated as a function of temperature (0 K to 1400 K) and pressure (0 GPa to 32 GPa).

Wetlands are most diverse, highly dynamic, productive and ecologically sensitive areas of earth. In Kashmir Himalaya, Srinagar city is bestowed with a large number of picturesque wetlands. These wetlands are important in regulating ecosystem services such as providing fresh water supplies, food products, fisheries, water purification, harbour biodiversity and regulation of regional climate. These are also important as socio-economic support systems for the city inhabitants and valued as habitats of migratory birds that visit Kashmir valley from different continents of the world. Owing to the increased rate of anthropogenic activities and anthropogenically driven changes in natural processes, these wetlands are degrading at an alarming rate, seriously affecting their health and water quality. The major threats to wetlands include pollution, land use, and land cover changes, urbanization and encroachments and climate change. The intensive agricultural practices, introduction of exotic species and changes in hydrological flows during the past few decades have resulted in degradation of wetlands over this region. Sustainable Management of wetlands is crucial as these ecosystems offer an array of ecological functions that sustain livelihoods all over the world. This review provides special insights about the significant changes in spatial scale, land use and land cover changes and water quality of major wetlands in Srinagar city.

The structural, electronic, elasto-mechanical and thermodynamic properties of cubic ABO3 perovskites BaCmO3 has been successfully calculated within density functional theory via full potential linearized augmented plane wave. The structural study divulges ferromagnetic stability for the compound. For the precise calculation of electronic and magnetic properties a generalized gradient approximation (GGA), and a Hubbard approximation (GGA + U), (modified Becke Johnson approximation) mBJ have been incorporated. The electronic study portrays the half-metallic nature for the compound in all the approximations. The calculated magnetic moment with different approximations was found to be large and with an integer value of 6 μb, this integer value of magnetic moment also proves the half-metallic nature for BaCmO3. The calculated elastic constants have been used to predict mechanical properties like the Young modulus (Y), the Shear modulus (G) and the Poisson ratio (ν). The calculated B/G and Cauchy pressure (C12-C44) present the brittle nature for BaCmO3. The thermodynamic parameters like heat capacity, thermal expansion, and Debye temperature have been calculated and examined in the temperature range of 0 K to 700 K and pressure between 0 GPa and 40 GPa. The melting temperature was also calculated and was found to be 1847 ± 300 K.

Multiple Sclerosis (MS) is a chronic autoimmune disorder that causes progressive neurological disability through demyelination of the central nervous system. Vitamin D deficiency has been linked to increased MS risk and activity, with adequate levels shown to modulate immune responses. However, many MS patients exhibit resistance to high-dose Vitamin D therapy, often due to impaired Vitamin D Receptor (VDR) activation, limiting its therapeutic effectiveness and increasing the risk of side effects. This study explores the potential of natural Vitamin D analogs as safer and more effective alternatives for MS patients unresponsive to standard therapy. A ligand library of 317 Vitamin D analogs was curated using structure-based research from Pharmit and PubChem, emphasizing structural similarity to Vitamin D. Molecular docking was conducted to assess binding affinity to the VDR, followed by ADMET profiling to evaluate pharmacokinetic properties. Standard therapies for MS, such as interferon-beta and glatiramer acetate, are limited by incomplete responses and side effects. Complex 3 (BCP23832; CID 134692690) and Complex 5 (163217-09-2; CID 131954606) demonstrated the highest binding affinities to the VDR, with docking scores of − 12.2 kcal/mol and − 12.1 kcal/mol and corresponding inhibition constants (Ki) of 1.13 nM and 1.33 nM, respectively, showed high binding affinity, favorable gastrointestinal absorption, and the ability to cross the blood-brain barrier. These compounds were further analyzed via 200 ns molecular dynamics (MD) simulations, which demonstrated strong and stable interactions with key VDR residues, such as ALA135 and HIS137. Both analogs formed consistent hydrogen bonds, exhibited low Root Mean Square Deviation (RMSD) values, minimal Root Mean Square Fluctuation (RMSF), and stable Solvent Accessible Surface Area (SASA), indicating robust ligand-receptor binding. Overall, these findings highlight Complex 3 and Complex 5 as promising natural Vitamin D analogs with potential to overcome limitations of high-dose Vitamin D therapy in MS. While computational results are encouraging, further experimental validation is essential to confirm their safety, efficacy, and therapeutic value in clinical settings.

Traditional microbial diagnostic methods face many obstacles such as sample handling, culture difficulties, misidentification, and delays in determining susceptibility. The advent of artificial intelligence (AI) has markedly transformed microbial diagnostics with rapid and precise analyses. Nonetheless, ethical considerations accompany AI adoption, necessitating measures to uphold patient privacy, mitigate biases, and ensure data integrity. This review examines conventional diagnostic hurdles, stressing the significance of standardized procedures in sample processing. It underscores AI’s significant impact, particularly through machine learning (ML), in microbial diagnostics. Recent progressions in AI, particularly ML methodologies, are explored, showcasing their influence on microbial categorization, comprehension of microorganism interactions, and augmentation of microscopy capabilities. This review furnishes a comprehensive evaluation of AI’s utility in microbial diagnostics, addressing both advantages and challenges. A few case studies including SARS-CoV-2, malaria, and mycobacteria serve to illustrate AI’s potential for swift and precise diagnosis. Utilization of convolutional neural networks (CNNs) in digital pathology, automated bacterial classification, and colony counting further underscores AI’s versatility. Additionally, AI improves antimicrobial susceptibility assessment and contributes to disease surveillance, outbreak forecasting, and real-time monitoring. Despite a few limitations, integration of AI in diagnostic microbiology presents robust solutions, user-friendly algorithms, and comprehensive training, promising paradigm-shifting advancements in healthcare.

Beta (β)-lactamases are the most important agents that confer drug resistance among gram-negative bacteria. Continuous mutations in β-lactamases make them remarkably diverse. We carried out the transcriptome analysis of 10 β-lactamase genes of Extended-Spectrum β-lactamases (ESBL), Metallo β-lactamases (MBL), and AmpC β-lactamases (ABL) in drug-resistant and sensitive diarrheagenic E. coli (DEC) isolates obtained from children up to 5 years of age. Out of the 10 β-lactamase genes, four belonged to ESBL ( TEM , SHV , CTX, and OXA ); three to MBL ( NDM -1, IMP , and VIM ); and three to ABL ( ACT , DHA and CMY ) class of genes. The different categories of DEC were estimated for β-lactamases production using a set of conventional phenotypic tests, followed by detection of their messenger RNA (mRNA) expression. The study revealed a direct correlation between mRNA expression of these genes and the presence of antibiotic resistance; also corroborated by mutation analysis of the AmpC promoter region. All the 10 β-lactamase genes showed a significant increase in their expression levels in resistant isolates, compared to those of the sensitive isolates, indicating their possible role in the disease pathogenesis. Increase in mRNA expression of β-lactamase genes, and thereby virulence, may be due to multifactorial parameters causing phenotypic as well as genotypic changes. Our study highlights the necessity of instantaneous detection of β-lactamase gene expression to curb the overwhelming threat posed by emergence of drug resistance amongst the commensal E. coli strains in children from developing countries for larger public health interest.

Antimicrobial resistance (AMR) is an emerging public health problem in modern times and the current COVID-19 pandemic has further exaggerated this problem. Due to bacterial co-infection in COVID-19 cases, an irrational consumption of antibiotics has occurred during the pandemic. This study aimed to observe the COVID-19 patients hospitalized from 1 March 2019 to 31 December 2020 and to evaluate the AMR pattern of bacterial agents isolated. This was a single-center study comprising 494 bacterial isolates (blood and urine) that were obtained from patients with SARS-CoV-2 admitted to the ICU and investigated in the Department of Microbiology of a tertiary care hospital in Delhi, India. Out of the total bacterial isolates, 55.46% were gram negative and 44.53% were gram positive pathogens. Of the blood samples processed, the most common isolates were CoNS (Coagulase Negative Staphylococcus) and Staphylococcus aureus. Amongst the urinary isolates, most common pathogens were Escherichia coli and Staphylococcus aureus. A total of 60% MRSA was observed in urine and blood isolates. Up to 40% increase in AMR was observed amongst these isolates obtained during COVID-19 period compared to pre-COVID-19 times. The overuse of antibiotics gave abundant opportunity for the bacterial pathogens to gradually develop mechanisms and to acquire resistance. Since the dynamics of SARS-COV-2 are unpredictable, a compromise on hospital antibiotic policy may ultimately escalate the burden of drug resistant pathogens in hospitals. A shortage of trained staff during COVID-19 pandemic renders it impossible to maintain these records in places where the entire hospital staff is struggling to save lives. This study highlights the extensive rise in the use of antibiotics for respiratory illness due to COVID-19 compared to antibiotic use prior to COVID-19 in ICUs. The regular prescription audit followed by a constant surveillance of hospital infection control practices by the dedicated teams and training of clinicians can improve the quality of medications in the long run and help to fight the menace of AMR.