Spin crossover of a Fe(II) mononuclear complex induced by intermolecular factors involving chloride and solvent ordering.

Two new salts of a mononuclear tripodal Fe(II) complex were prepared, using ClO4- and Cl-. The ClO4- sample (1) remained HS at low temperatures, similar to the previously reported BF4- analogue. Crystallising with the Cl- anion (2) led to a markedly different crystal packing arrangement, and engendered SCO activity. This has been correlated to the lower crystal packing density in 2 and the coordination complex conformational differences arising due to the packing motifs of 1 and 2. Further, solvent ordering effects have been proposed to facilitate spin transition behaviour in 2.

Probing the Antiaromaticity and Coordination Chemistry of Bowl-Shaped Zinc(II) Norcorrole.

Zinc norcorrole was prepared as its pyridine complex (ZnNc·pyridine) by metalation of freebase norcorrole. The ZnNc·pyridine complex is distinctly bowl-shaped, as demonstrated by both X-ray crystallography and nuclear magnetic resonance (NMR) spectroscopy. NMR spectroscopy showed characteristic ring current deshielding effects, with different magnitudes on either face of the bowl-shaped complex. Exchanging the pyridine ligand with the bidentate ligand DABCO results in the formation of a stable (ZnNc)2·DABCO sandwich complex, which was also characterized by crystallography and NMR spectroscopy. The NMR resonances of the axial ligands in all of the complexes demonstrate that the paratropic ring current in zinc norcorrole is approximately 40 nA/T, which is comparable in magnitude to the diatropic ring current in porphyrin. Analysis of the ligand-exchange processes on addition of DABCO to ZnNc·pyridine showed that ZnNc coordinates to axial nitrogen-containing ligands with approximately 1000-fold higher binding constants than analogous zinc porphyrins.

Comparative Evaluation of Bioavailability, Efficacy and Safety of MICROCORE NESC® with Calcium Carbonate and Calcium Citrate Malate in Osteopenic and Osteoporotic Patients: A Randomized Clinical Trial.

Introduction: Osteoporosis is a skeletal disease characterized by loss of bone mass, reduced bone strength and increased bone fragility predisposing to fractures. This study was planned to evaluate the efficacy, safety and relative bioavailability of Microcore NESC® (Natural Egg Shell Calcium) in osteopenia and osteoporotic patients. Methods: This was a randomized, open label, parallel group interventional clinical trial which included 60 study participants with osteopenia and osteoporosis who were randomized into three groups (20 each). Group 1-Microcore NESC®, Group 2-Shelcal and Group 3-CCM with 12 weeks treatment period. The participants were evaluated for relative oral bioavailability, bone mineral density (BMD), serum osteocalcin, change in VAS pain scale and quality of life-Questionnaires. Results: There was significant improvement in the BMD T scores-post-treatment with MICROCORE NESC® and Shelcal. Higher percentage of improvement in calcium absorption as depicted by an increase in serum calcium levels (10.23%) in the MICROCORE NESC®-treated group when compared to Shelcal (7.7%) and CCM (7.2%). The relative bioavailability of MICROCORE NESC® with respect to Shelcal was 93%. Discussion: MICROCORE NESC®, has shown a better oral relative bio availability of calcium (93%), better improvement of BMD T score compared to Shelcal and CCM. The general health status has improved to very good/excellent in 83% of patients in MICROCORE NESC®-treated group. Thus, MICROCORE NESC® can be considered a better and safe calcium supplement, as there are very few side effects observed without any clinically significant abnormalities in lab parameters.

A rare case of extensive neurogenic heterotopic ossification: a case report.

INTRODUCTION: Neurogenic Heterotopic ossification (NHO) is a potential sequalae and a detrimental complication following neurological insult. It is characterized by formation of localized gradually progressive, peri-articular lamellar bone formation in extra-skeletal tissues. We would like to report a rare case of heterotopic ossification involving all 4 limbs, in which we tried to restore joint mobility to improve his functional status so that he could perform his daily tasks. CASE PRESENTATION: We present a case of a 33-year-old bed ridden male, diagnosed with NHO involving all 4 limbs (bilateral hip, right knee, right shoulder, left elbow). The patient had a crippled posture, significant pain and impaired range of motion hampering movement of all four limbs which prevented him from lying down supine, sitting, walking and performing activities of daily living. After three surgeries, the patient achieved wheelchair mobilization and upright posture with the assistance of calipers. CONCLUSION: The management of NHO requires a multidisciplinary approach involving orthopaedic surgeons, neurologists & rehabilitation specialists. Prognosis of NHO depends on factors such as extent of ossification, underlying neurological condition & patients overall health.

IDV Typer: An Automated Tool for Lineage Typing of Influenza D Viruses Based on Return Time Distribution.

Influenza D virus (IDV) is the most recent addition to the Orthomyxoviridae family and cattle serve as the primary reservoir. IDV has been implicated in Bovine Respiratory Disease Complex (BRDC), and there is serological evidence of human infection of IDV. Evolutionary changes in the IDV genome have resulted in the expansion of genetic diversity and the emergence of multiple lineages that might expand the host tropism and potentially increase the pathogenicity to animals and humans. Therefore, there is an urgent need for automated, accurate and rapid typing tools for IDV lineage typing. Currently, IDV lineage typing is carried out using BLAST-based searches and alignment-based molecular phylogeny of the hemagglutinin-esterase fusion (HEF) gene sequences, and lineage is assigned to query sequences based on sequence similarity (BLAST search) and proximity to the reference lineages in the tree topology, respectively. To minimize human intervention and lineage typing time, we developed IDV Typer server, implementing alignment-free method based on return time distribution (RTD) of k-mers. Lineages are assigned using HEF gene sequences. The server performs with 100% sensitivity and specificity. The IDV Typer server is the first application of an RTD-based alignment-free method for typing animal viruses.

Theories of motivation: A comprehensive analysis of human behavior drivers.

This paper explores theories of motivation, including instinct theory, arousal theory, incentive theory, intrinsic theory, extrinsic theory, the ARCS model, self-determination theory, expectancy-value theory, and goal-orientation theory. Each theory is described in detail, along with its key concepts, assumptions, and implications for behavior. Intrinsic theory suggests that individuals are motivated by internal factors like enjoyment and satisfaction, while extrinsic theory suggests that external factors like rewards and social pressure drive behavior. Arousal theory says that to feel motivated, people try to keep an optimal level of activation or excitement. Incentive theory suggests that behavior is driven by the promise of rewards or the threat of punishment. The ARCS model, designed to motivate learners, incorporates elements of attention, relevance, confidence, and satisfaction. Self-determination theory proposes that individuals are motivated by their needs for autonomy, competence, and relatedness. The expectation-value theory suggests that behavior is influenced by individuals' beliefs about their ability to succeed and the value they place on the task. The goal-orientation theory suggests that individuals have different goals for engaging in a behavior. By understanding these different theories of motivation, educators, coaches, managers, and individuals may analyze what drives behavior and how to harness it to achieve their goals. In essence, a nuanced comprehension of these diverse motivation theories equips individuals across varied domains with a strategic toolkit to navigate the complex landscape of human behavior, fostering a more profound understanding of what propels actions and how to channel these insights toward the attainment of overarching goals.

Corrigendum: Exploring the short-term influence of a proprietary oil extract of black cumin (Nigella sativa) on non-restorative sleep: a randomized, double-blinded, placebo-controlled actigraphy study.

[This corrects the article DOI: 10.3389/fnut.2023.1200118.].

Assessment of gamma absorbed doses and radiological risk indexes from soil radioactivity around the phosphate area in south Tunisia.

Human beings are constantly exposed to the radiations coming from the environment. This work assesses the radiological hazards of natural radioactivity in soil samples taken at four locations around the phosphate area in south Tunisia. Concentrations of primordial radionuclides were measured by gamma spectrometer using an HPGe detector. The overall mean values of 40K, 226Ra and 232Th concentrations were 264, 27 and 13 Bq kg-1, respectively. From the radioactivity measurements, radiation hazard indices specified by the United Nation Scientific Committee on the Effect of Atomic Radiation such as radium equivalent activity (Raeq), absorbed dose rates ($ {\dot{\text D}} $) and annual effective dose (AED) to the population for outdoor environment were determined. The mean values for the abovementioned parameters were 64 Bq kg-1, 33 nGy h-1 and 40 µSv y-1, respectively.

Unusual Mechanism of Injury during a Wedding Tradition Leading to a Metacarpal Shaft Fracture - A Case Report.

Introduction: "Joota Chori" is a traditional Indian wedding ritual which involves playful competition between the bride's and the groom's friends, with the aim of hiding and retrieving the groom's shoes. Case Report: We describe a rare case scenario wherein an orthopedic surgeon sustained a metacarpal shaft fracture while gripping the shoe and engaging in a tussle with the groom's friends. Despite feeling a sudden snap and experiencing pain, the surgeon held onto the shoe. The subsequent diagnosis revealed a 4th metacarpal long oblique shaft fracture. Conclusion: This case highlights the uncommon mechanism of injury involving forceful hyperextension of the MCP joint and the potential risks associated with physically intense wedding rituals. It also emphasizes the importance of adequate first aid resources and medical attention at wedding venues to promptly address musculoskeletal injuries.

Ultrasensitive and reversible NO2 gas sensor based on SnS2/TiO2 heterostructures for room temperature applications.

Nitrogen dioxide (NO2) is one of the toxic gases produced by chemical industries, power plants, and vehicles. In this work, we demonstrate an inexpensive sensing platform for NO2 detection at room temperature (RT-32 °C) based on a charge transfer mechanism. Three-dimensional hierarchical SnS2 and SnS2/mesoporous TiO2 nanocomposites were synthesized via the solvothermal method. SnS2/20 wt% mesoporous TiO2 nanocomposites sample showed 245.4% enhanced response compared to pristine SnS2. The fabricated device exhibits excellent selectivity among all other interfering gases with one-month stability. The rapid response and enhanced response achieved were obtained for the minimum concentration of 2 ppm NO2. The formation of heterojunction between SnS2 and mesoporous TiO2 has a synergetic effect, providing more active sites and porous structures for the detection of NO2 gas molecules.

Crystal structure and photocatalytic activity of luminescent 3D-Supramolecular metal organic framework of dysprosium.

A 3D supramolecular metal organic framework of dysprosium has been fabricated through a facile hydrothermal procedure with the ligand, 2,6-naphthalene disulphonic acid and the co-ligand, 4,4'-bipyridine. The MOF has been characterized as [C60H81DyN8O30S4] by routine analytical procedures. SXRD studies of the MOF show the existence of a hydrogen-bonded 3D supramolecular structure with high porosity. It crystallizes in monoclinic space group P21/n with unit cell parameters, a = 16.5424(6) Å, b = 37.0052(14) Å, c = 24.4361(9) Å, ß = 100.7410°, α = Î³ = 90°. The Dy-MOF has eight coordinated water molecules around the metal centre and exhibits square anti-prismatic geometry. The band gap is 3.11 eV. The degradation experiments under visible light confirmed that Dy-MOF can act as a photocatalyst. Addition of hydrogen peroxide remarkably increases the degradation efficiency of the MOF through an advanced oxidation process. The newly synthesized MOF produced sharp emission peaks characteristic of dysprosium ion.

Effect of Fluoride on Oral Health Status Among General Population Residing in High- and Low-Level Fluoride Blocks in Erode District, Tamil Nadu, India: A Cross-Sectional Study.

Aim: The aim of this study was to evaluate the fluoride levels in groundwater and their effect on oral health status among the general population of Erode district, Tamil Nadu, India. Materials and Methods: A descriptive cross-sectional study was conducted among the general population of index age groups 5, 12, 15, 35-44, and 65-74 years. A total of 540 subjects participated in the study. High fluoride blocks of Erode district were selected based on the Central Ground Water Board (CGWB), Ministry of Jal Shakti, Department of Water Resources, River Development and Ganga Rejuvenation, Government of India, 2010, and the low fluoride were taken from the Groundwater Year Book (GWYB) of Tamil Nadu and UT of Puducherry, 2018. The Oral Health Assessment Form 2013 (adult and children) of the World Health Organization (WHO) was used to assess dental caries and enamel fluorosis. Clinical examination was performed using a mouth mirror and explorer under natural illumination by a single examiner. Data obtained were processed and analyzed using IBM SPSS Statistics version 26. A Chi-squared test was employed to analyze the difference between the high and low fluoride blocks. A P value of 0.05 was set to be statistically significant. Results: The current study had a contrary finding with the CGWB on water quality analysis of fluoride levels in drinking water for high fluoride block, Ammapet (1.12 ppm) and Anthiyur (1.08 ppm). The prevalence of enamel fluorosis in high fluoride block Ammapet was 44.4% and Anthiyur was 54.8%. The prevalence of dental caries in high fluoride block Ammapet was 45.9% and in Anthiyur was 43%. The prevalence of enamel fluorosis in low fluoride block Bhavanisagar was 27.4% and in Gobichettipalayam was 28.2%. The prevalence of dental caries in low fluoride block Bhavanisagar was 61.5%, and in Gobichettipalayam was 54.8%. Conclusion: This study's contradictory finding emphasizes the importance of drinking water; sanitation staff should monitor and report water fluoridation data on a monthly basis in accordance with the Water Fluoridation Reporting System, and CGWB should plan and organize a team for the upgradation of water quality in India. The National Program for Prevention and Control of Dental Diseases should look on to the endemic areas for the prevention of dental fluorosis, which should be assessed, implemented, and monitored by the public health dentist who should be recruited as oral health program officers in both central and state governments.

An Analysis of Gender Differences and Assessment of Oral Health Status among the General Population Residing in Kanyakumari District: A Pathfinding Scientific Study.

Aim: The aim of this study is to assess the prevalence oral health status among the general population residing in Kanyakumari district, Tamil Nadu, India. Materials and Method: A descriptive cross-sectional study was conducted among the general public of index age groups to analyze the oral health status in the Kanyakumari district. A total number of 400 samples were selected and were equally divided among urban (200 samples) and rural areas (200 samples). The samples were further divided randomly based on the index age groups 5, 12, 15, 35-44, and 65-74 years using the multistage random sampling method. The data regarding oral health status was recorded using the World Health Organization's (WHO's) Oral Health Assessment Form 2013 and 1997. Collected data were tabulated and analyzed using descriptive statistics and the Chi-squared test. Results: The prevalence of periodontal diseases (88.75%) was found to be highest in Kanyakumari district, followed by dental caries (63.7%) and malocclusion (63.1%). There was a statistically significant difference found between oral health status and index age groups. Conclusion: Oral disorders such as dental caries, periodontitis, and dental fluorosis are more prevalent among the Kanyakumari district population. Oral health policies should be targeted to the populations in the Tamil Nadu region.

Drug target of natural products and COVID-19: how far has science progressed?

The new coronavirus [severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)] that caused a viral disease with a high risk of mortality (coronavirus disease 2019) was found toward the end of 2019. This was a significant acute respiratory syndrome. In a brief period, this virus spread throughout the entire planet, causing tremendous loss of life and economic damage. The process of developing new treatments takes time, and there are presently no recognized specific treatments to treat this infection. The most promising participants, who subsequently developed into prospective leads, were dropped from the clinical research in their latter phases. Medication that has previously acquired permission may only be repurposed for use for various medical reasons following a thorough investigation for safety and effectiveness. Because there are now no effective treatments available, natural products are being used haphazardly as antiviral medications and immunity boosters. The fundamental statement that most natural compounds have powerful antiviral action does not apply to SARS-CoV-2. Middle East respiratory syndrome coronavirus and severe acute respiratory syndrome coronavirus infections are inhibited by natural treatments. According to an in silico study, the virus' nonstructural proteins, including PLpro, Mpro, and RdRp, as well as structural proteins like the spike (S) protein, have been shown to have a strong affinity for several natural products and to be inhibited by them. The virus also suggests that it is a valid candidate for therapeutic research since it utilizes the intracellular angiotensin-converting enzyme 2 receptor of the host cell. In this study, interesting targets for SARS-CoV-2 medication development are explored, as well as the antiviral properties of some well-known natural compounds.

Structure of racemic duloxetine hydro-chloride.

Duloxetine hydro-chloride (trade name Cymbalta) is marketed as a single enanti-omer (S)-N-methyl-3-(naphthalen-1-yl-oxy)-3-(thio-phen-2-yl)propyl-am-in-ium chloride, C18H20NOS+·Cl-, which is twice as effective as the (R)-enanti-omer in serotonin uptake. Here, we report the crystal structure of duloxetine hydro-chloride in its racemic form (space group Pna21), where it shows significant differences in the mol-ecular conformation and packing in its extended structure compared to the previously reported (S)-enanti-omer crystal structure. Mol-ecules of this type, comprising aromatic groups with a single side chain terminated in a protonated secondary amine, are commonly found in active anti-depressants. A Cambridge Structural Database survey of mol-ecules with these features reveals a strong correlation between side-chain conformation and the crystal packing: an extended side chain leads to mol-ecules packed into separated layers of hydro-phobic and ionic hydro-philic phases. By comparison, mol-ecules with bent side chains, such as racemic duloxetine hydro-chloride, lead to crystal-packing motifs where an ionic hydro-philic phase is encapsulated within a hydro-phobic shell.

Dynamic memory tuned by frequency in a homologous thermotropic liquid crystal.

With scaling of dynamic RAM and NAND memory technologies reaching a limit, there is a need for dynamic memory with high density. In this work, an investigation on existence of dynamic memory feature in a frequency tuned homologous series of thermotropic liquid crystals has been carried out. A homologues series of five thermotropic liquid crystalline compounds comprising of 4-butyl benzoic acid and various alkyloxy benzoic acids are prepared, and all these mesogens exhibit only nematic phase. Liquid crystal dynamic memory storage setup consists of a conducting transparent glass cell with two indium tin oxide coated transparent glass plates acting as electrical electrodes in which the selected thermotropic liquid crystal is filled by capillary action. The temperature dependent dielectric relaxation studies enable to elucidate the relaxation frequency of each of these mesogens in nematic phase. The liquid crystal at different temperatures is excited with the relaxation frequency at various chosen fields, and the dielectric hysteresis is recorded. The magnitude of the hysteresis loop is directly proportional to the memory storage capacity. The main objective of this work is observation of dynamic memory storage in liquid crystals exhibiting nematic phase, at different frequencies in a thermotropic liquid crystal as the ingredient in a conducting polyamide buffed glass cell excited by an external electrical dc stimulus. The variation of the hysteresis loop with varying field; temperature and frequency are also studied and reported in this work.

Genome-wide in silico analysis leads to identification of deleterious L290V mutation in RBBP5 gene in Bos indicus.

Genome-wide deleterious mutations were identified in zebu cattle (Bos indicus) using in silico approach. The ddRAD sequence data of Sahiwal cattle were annotated and aligned with the cattle reference genome (ARS-UCD1.2). A total of 279,383 SNPs were identified at Read Depth10, which were further filtered to 692 missense SNPs. These SNPs were further analyzed, for functional consequences, by using Variant Effect Predictor, PolyPhen, PROVEAN, and PANTHER tools. A total of 18 SNPs, were finally identified as deleterious, and among these, 12 SNPs were mapped on nine different genes. ERRAT, ProSA-web, Project HOPE, TM-Align, and YASSARA tools, further confirmed the protein malfunctioning of one missense (L290V) mutation of Retinoblastoma binding protein-5 (RBBP5) gene, transcribing a cell cycle regulatory protein and associated with Retinoblastoma in human. This derived bioinformatics pipeline may be useful for preliminarily identifying the deleterious DNA mutations in livestock, specifically in absence of any genetic disease records.

Combination-type periprosthetic tibial fracture: Felix type (II+IV)A.

Tibial periprosthetic fractures are rare but present a complicated problem for orthopaedic surgeons. Literature in relation to combination-type periprosthetic fractures is extremely scarce, and there is limited guidance available on its treatment. We report the case of a woman in her 60s, whose radiographs revealed a periprosthetic fracture of the tibia, which was a Felix type (II+IV)A fracture. The tibial tuberosity fragment was fixed with a cannulated cancellous screw. The fracture adjacent to the stem was managed conservatively as the prosthesis was stable. Follow-up radiographs revealed both fractures to have healed completely by 12 weeks. The patient returned to preinjury functional levels by 4 months. Our demonstrated treatment of a Felix type II+IV periprosthetic fracture could be a viable treatment option for such fractures.

Experimental realization of constant current device using hydrogen bond ferroelectric liquid crystals.

Electrical, thermal, and spectral characterizations of ferroelectric liquid crystal obtained from the precursors namely camphoric acid and heptyloxy benzoic acid abbreviated as CA + 7BAO. This mesogen exhibits two phases smectic C* and smectic G* in its exothermic run. DSC thermograms reveals the phase transition temperatures and enthalpy values of those phases. The spectral information recorded through Fourier transform infrared spectroscope reveals the possession of hydrogen bond. An interesting feature of this work lies in realizing the constant current device with variation to both temperature as well as potential. The same observation shall be utilized for the sensitive biomedical instruments where the current rating above few µA increment do have significant effect. Furthermore, the research work also reveals the information about the linearity of the thermo-electric graph with respect to phase transition temperatures. Thermoelectric Plot.

Spin Crossover Induced by Changing the Identity of the Secondary Metal Ion from PdII to NiII in a Face-Centered FeII 8 MII 6 Cubic Cage.

Discrete spin crossover (SCO) heteronuclear cages are a rare class of materials which have potential use in next-generation molecular transport and catalysis. Previous investigations of cubic cage [Fe8 Pd6 L8 ]28+ constructed using semi-rigid metalloligands, found that FeII centers of the cage did not undergo spin transition. In this work, substitution of the secondary metal center at the face of the cage resulted in SCO behavior, evidenced by magnetic susceptibility, Mössbauer spectroscopy and single crystal X-ray diffraction. Structural comparisons of these two cages shed light on the possible interplay of inter- and intramolecular interactions associated with SCO in the NiII analogue, 1 ([Fe8 Ni6 L8 (CH3 CN)12 ]28+ ). The distorted octahedral coordination environment, as well as the occupation of the CH3 CN in the NiII axial positions of 1, prevented close packing of cages observed in the PdII analogue. This led to offset, distant packing arrangements whereby important areas within the cage underwent dramatic structural changes with the exhibition of SCO.