Structural, electronic, intermolecular interaction, reactivity, vibrational spectroscopy, charge transfer, Hirshfeld surface analysis, pharmacological and hydropathy plot on 5-Bromo nicotinic acid – Antiviral study (Hepatitis A, B, and C)

The therapeutic properties of 5-Bromonicotinatic acid (5BNA) were studied for antiviral illnesses like Hepatitis A, Hepatitis B and Hepatitis C and the influence of electron-donating and electron-withdrawing properties of functional groups on the nicotinic acid was evaluated and represented in this study using the DFT approach. The molecular parameters were determined for both gases as well as for various solvent phases. The reactive areas in the compound are examined utilising Fukui analysis. The molecular interactions are accomplished by recognising the different types of bonding found in the compound using the AIM, ELF, LOL, RDG and IRI. Solvation investigations were demonstrated to have an influence on molecular orbital energy, ESP, UV–Vis and NLO analyses. Electron-hole, NBO and Hirshfeld investigations are used to investigate the transfer of charges and interactions inside the molecule. The method of vibrational spectroscopy (IR and Raman) is used to differentiate and identify the various types of vibrations displayed by the compound. The hydropathy plots for the proteins 2A4O, 6CWD and 2OC8 associated with Hepatitis A, Hepatitis B and Hepatitis C illustrate the disquiet and attraction of the amino acids towards the water

A neonate with perianal cellulitis due to leukocyte adhesion deficiency - A case report

Leukocyte adhesion deficiency (LAD) is a rare autosomal recessive disorder characterized by absence or dysfunctional CD18 on the surface of leukocytes due to a mutation in ITGB2 gene. The hallmarks of LAD are defects in leukocyte adhesion and marked leukocytosis. It is characterized by recurrent bacterial infections of the skin and mucosal membrane. Here, we report clinical and flow cytometric immunophenotyping of a baby diagnosed with LAD Type 1

A Delphi consensus on the nomenclature and diagnosis of lichen planus pigmentosus and related entities

Background: Although well known in clinical practice, research in lichen planus pigmentosus and related dermal pigmentary diseases is restricted due to lack of consensus on nomenclature and disease definition. Aims and Objectives: Delphi exercise to define and categorise acquired dermal pigmentary diseases. Methods: Core areas were identified including disease definition, etiopathogenesis, risk factors, clinical features, diagnostic methods, treatment modalities and outcome measures. The Delphi exercise was conducted in three rounds. Results: Sixteen researchers representing 12 different universities across India and Australia agreed to be part of this Delphi exercise. At the end of three rounds, a consensus of >80% was reached on usage of the umbrella term ‘acquired dermal macular hyperpigmentation’. It was agreed that there were minimal differences, if any, among the disorders previously defined as ashy dermatosis, erythema dyschromicum perstans, Riehl’s melanosis and pigmented contact dermatitis. It was also agreed that lichen planus pigmentosus, erythema dyschromicum perstans and ashy dermatosis did not differ significantly apart from the sites of involvement, as historically described in the literature. Exposure to hair colours, sunlight and cosmetics was associated with these disorders in a significant proportion of patients. Participants agreed that both histopathology and dermatoscopy could diagnose dermal pigmentation characteristic of acquired dermal macular hyperpigmentation but could not differentiate the individual entities of ashy dermatosis, erythema dyschromicum perstans, Riehl’s melanosis, lichen planus pigmentosus and pigmented contact dermatitis. Limitations: A wider consensus involving representatives from East Asian, European and Latin American countries is required. Conclusion: Acquired dermal macular hyperpigmentation could be an appropriate conglomerate terminology for acquired dermatoses characterised by idiopathic or multifactorial non-inflammatory macular dermal hyperpigmentation

Global, regional, and national burden of disorders affecting the nervous system, 1990–2021: a systematic analysis for the Global Burden of Disease Study 2021

BackgroundDisorders affecting the nervous system are diverse and include neurodevelopmental disorders, late-life neurodegeneration, and newly emergent conditions, such as cognitive impairment following COVID-19. Previous publications from the Global Burden of Disease, Injuries, and Risk Factor Study estimated the burden of 15 neurological conditions in 2015 and 2016, but these analyses did not include neurodevelopmental disorders, as defined by the International Classification of Diseases (ICD)-11, or a subset of cases of congenital, neonatal, and infectious conditions that cause neurological damage. Here, we estimate nervous system health loss caused by 37 unique conditions and their associated risk factors globally, regionally, and nationally from 1990 to 2021.MethodsWe estimated mortality, prevalence, years lived with disability (YLDs), years of life lost (YLLs), and disability-adjusted life-years (DALYs), with corresponding 95% uncertainty intervals (UIs), by age and sex in 204 countries and territories, from 1990 to 2021. We included morbidity and deaths due to neurological conditions, for which health loss is directly due to damage to the CNS or peripheral nervous system. We also isolated neurological health loss from conditions for which nervous system morbidity is a consequence, but not the primary feature, including a subset of congenital conditions (ie, chromosomal anomalies and congenital birth defects), neonatal conditions (ie, jaundice, preterm birth, and sepsis), infectious diseases (ie, COVID-19, cystic echinococcosis, malaria, syphilis, and Zika virus disease), and diabetic neuropathy. By conducting a sequela-level analysis of the health outcomes for these conditions, only cases where nervous system damage occurred were included, and YLDs were recalculated to isolate the non-fatal burden directly attributable to nervous system health loss. A comorbidity correction was used to calculate total prevalence of all conditions that affect the nervous system combined.FindingsGlobally, the 37 conditions affecting the nervous system were collectively ranked as the leading group cause of DALYs in 2021 (443 million, 95% UI 378–521), affecting 3·40 billion (3·20–3·62) individuals (43·1%, 40·5–45·9 of the global population); global DALY counts attributed to these conditions increased by 18·2% (8·7–26·7) between 1990 and 2021. Age-standardised rates of deaths per 100 000 people attributed to these conditions decreased from 1990 to 2021 by 33·6% (27·6–38·8), and age-standardised rates of DALYs attributed to these conditions decreased by 27·0% (21·5–32·4). Age-standardised prevalence was almost stable, with a change of 1·5% (0·7–2·4). The ten conditions with the highest age-standardised DALYs in 2021 were stroke, neonatal encephalopathy, migraine, Alzheimer's disease and other dementias, diabetic neuropathy, meningitis, epilepsy, neurological complications due to preterm birth, autism spectrum disorder, and nervous system cancer.InterpretationAs the leading cause of overall disease burden in the world, with increasing global DALY counts, effective prevention, treatment, and rehabilitation strategies for disorders affecting the nervous system are needed

Numerical analysis of structure, stability and entropy generation in biogas coflow diffusion flames

Biogas is a gaseous biofuel predominantly composed of methane and carbon-dioxide. Stability of biogas flames strongly depend upon the amount of carbon-dioxide present in biogas, which varies with the source of biomass and reactor. In this paper, a comprehensive study on the stability and flame characteristics of coflow biogas diffusion flames is reported. Numerical simulations are carried out using reactive flow module in OpenFOAM, incorporated with variable thermophysical properties, Fick’s and Soret diffusion, and short chemical kinetics mechanism. Effects of carbon-dioxide content in the biogas, temperatures of the fuel or coflowing air streams (preheated reactant) and hydrogen addition to fuel or air streams are analyzed. Entropy generation in these flames is also predicted. Results show that the flame temperature increases with the degree of preheat of reactants and the flames show better stability with the preheated air stream. Preheating the air contributes to increased flame stability and also to a significant decrease in entropy generation. Hydrogen addition, contributing to the same power rating, is seen to be relatively more effective in increasing the flame stability when added to the fuel stream. Results in terms of flow, temperature, species and entropy fields, are used to describe the stability and flame characteristics

Effect of Inlet Tangential port area on the Performance of Small Scale Simplex Atomizer

An experimental investigation was conducted to study the effects of increased area of inlet tangential ports on the performance of small scale simplex atomizer. The spray characteristics of three different simplex atomizer representing varying area of inlet tangential ports are examined using water as a working fluid. Measurements of coefficient of discharge, spray cone angle, Sauter mean diameter and droplet size distribution were carried out over wide range of injection pressure. Coriolis mass flow meter was used to measure coefficient of discharge. Spray cone angle was measured by image processing technique. Sauter mean diameter and droplet size distributions were measured by Malvern droplet sizing instrument. It was observed that with increase in area of inlet tangential ports the size of air core produced along the center line reduced, which increases the coefficient of discharge. Spray cone angle decreases with increase in area of inlet tangential ports reduces swirl strength inside swirl chamber, which results in increasing Sauter mean diameter. Better droplet size distribution was observed for lower area of inlet tangential port configuration. Good agreement was observed between the obtained experimental results and experimental correlations available in literatures

Structural, chemical reactivity, topological, electronic and spectroscopic (Raman, SERS and UV-Vis) and antiviral investigation of Furo [3,2-c] pyridine-2-carbaldehyde

The current work is concerned with the theoretical discernment of adsorption processes between the Furo [3,2-c] pyridine-2-carbaldehyde and bimetallic clusters (Cu-Ag, Cu-Au and Cu-Ni). The ESP maps are used to detect the existence of reactive sites in the molecule. The HOMO/LUMO energy differential was used to calculate the energy band gap. The ELF maps and AIM (Atoms in Molecules) analysis are used to determine the molecule's topological properties. The non-covalent interactions present in the compound are determined using RDG, IRI maps and VdW surfaces. NLO analysis provides the information on molecule's optical activity. The stability of the compound is examined using the molecular dynamics technique. To explore the adsorption of bimetallic clusters on the compound, the adsorption energy and theoretical SERS spectra are employed. The absorption behaviour of the molecule is determined by the UV-Vis spectrum. The pharmacological investigation shows that the compound is physiologically active. The compound's antiviral efficacy against viruses such as Machupo virus and Marburg virus is demonstrated via protein-ligand docking

Anomalies in ultrasonic velocity and attenuation in Nd<SUB>0.67</SUB>Sr<SUB>0.33</SUB>MnO<SUB>3</SUB> perovskite

Temperature dependence of ultrasonic and electrical properties of Nd0.67Sr0.33MnO3 perovskite has been investigated based on the proposed phase diagram employing ultrasonic parameters. We demonstrate the ferromagnetic state below ferromagnetic phase transition temperature TC (&#8776;234 K) and a transition from charge disordered ferromagnetic (FM) metal to charge ordered antiferromagnetic (AFM) insulating state around charge ordering temperature TCO (&#8776;194 K). The existence of spin-phonon interaction caused by a linear magnetostriction and electron-phonon interactio- originating from the Jahn-Teller effect have been discussed based on the observed anomalies in ultrasonic parameters, which arise from the competition between ferromagnetic and antiferromagnetic interactions