Electronic Transport Properties of Molecular Clusters Sb4O6, P4Se3, and P4O6.

Inorganic molecular crystal (IMC) is a trending class of materials in which structural units comprise molecular cages or clusters bonded via van der Waal forces. The structure-property relationship in IMCs is less known due to the unusual assembly of molecular clusters in these materials. In this paper, the density functional theory-calculated electronic transport properties of the molecular clusters of antimony oxide (Sb4O6), phosphorus triselenide (P4Se3), and phosphorus trioxide (P4O6) are described in detail. The calculated values of highest occupied molecular orbital-lowest unoccupied molecular orbital gaps appeared as 5.487, 2.296, and 4.425 eV for Sb4O6, P4Se3, and P4O6, respectively. The work was carried out to explore the charge transport mechanism in IMCs in order to disclose their potential in practical applications. The calculations involved charge-transfer integral based on Marcus theory to compute the electronic coupling (V), reorganization energies (λ), and hopping rate (k) in the structures. The hopping rate for Sb4O6, P4Se3, and P4O6 is found as 8.49 × 10-12, 1.28 × 10-14, and 2.51 × 10-20 s-1, respectively. The transport properties of Sb4O6 are found better, which predicts the application of the relevant IMC for device grade applications. The findings of this study are important for future application of the IMCs in electronic and optoelectronic applications.

Adsorption behavior of different cresols on bismuthene: a DFT study.

Phenolic compounds present in wastewater were utilized for first-principle calculations based on DFT to observe adsorption effects. Results indicate that bismuthene exhibits different adsorption characteristics for different compounds. Following the adsorption process, the aromatic ring remains in the same plane, while CH3 and OH groups move upward, causing slight changes in the molecules' overall position. The calculated results show that bisphenol A has the least atomic distance (4.00 Å) from the bismuthene surface and the highest adsorption energy value (12.8509 eV), indicating the stability and smoothness of the adsorption process. The electronic properties results reveal that phenolic compounds exhibit overlapping peaks at a distance from the Fermi level, describing the stability of the adsorption system. Additionally, the charge transfer results mirror the adsorption energy calculation results, showing that the bisphenol A adsorption system accepts a greater amount of (-0.116e) charge from the bismuthene surface, demonstrating a strong adsorption effect.

Spontaneous Coronary Artery Dissection in the Setting of Marijuana: A Case Report.

This case report presents a detailed examination of spontaneous coronary artery dissection (SCAD) in a 61-year-old Middle Eastern male with a history of marijuana use and essential hypertension. The patient's emergency presentation with loss of consciousness and subsequent diagnostics - including elevated troponins and distinctive electrocardiogram changes - led to the identification of extensive SCAD affecting multiple coronary arteries. The association between marijuana use and cardiovascular pathology is focal in this study, particularly considering the patient's positive test for tetrahydrocannabinol (THC) and significant smoking history. This case highlights the critical need for heightened awareness among clinicians regarding the implications of recreational marijuana use, particularly in individuals with predisposing cardiovascular risk factors. Furthermore, it illustrates the complexity of diagnosing and managing SCAD, a condition that may vary widely in its presentation and severity, necessitating a tailored approach to treatment that considers both the acute manifestations and underlying contributory factors such as substance use.

Application of computer vision and deep learning models to automatically classify medically important mosquitoes in North Borneo, Malaysia.

Mosquito-borne diseases have emerged in North Borneo in Malaysia due to rapid changes in the forest landscape, and mosquito surveillance is key to understanding disease transmission. However, surveillance programmes involving sampling and taxonomic identification require well-trained personnel, are time-consuming and labour-intensive. In this study, we aim to use a deep leaning model (DL) to develop an application capable of automatically detecting mosquito vectors collected from urban and suburban areas in North Borneo, Malaysia. Specifically, a DL model called MobileNetV2 was developed using a total of 4880 images of Aedes aegypti, Aedes albopictus and Culex quinquefasciatus mosquitoes, which are widely distributed in Malaysia. More importantly, the model was deployed as an application that can be used in the field. The model was fine-tuned with hyperparameters of learning rate 0.0001, 0.0005, 0.001, 0.01 and the performance of the model was tested for accuracy, precision, recall and F1 score. Inference time was also considered during development to assess the feasibility of the model as an app in the real world. The model showed an accuracy of at least 97%, a precision of 96% and a recall of 97% on the test set. When used as an app in the field to detect mosquitoes with the elements of different background environments, the model was able to achieve an accuracy of 76% with an inference time of 47.33 ms. Our result demonstrates the practicality of computer vision and DL in the real world of vector and pest surveillance programmes. In the future, more image data and robust DL architecture can be explored to improve the prediction result.

Epidemiology and phylogeny of Haemonchus contortus through internal transcribed spacer 2 gene in small ruminants.

Introduction: Haemonchus contortus (H. contortus) is a blood-feeding nematode causing infectious disease haemonchosis in small ruminants of tropical and subtropical regions around the world. This study aimed to explore the prevalence and phylogeny of H. contortus in small ruminants using the internal transcribed spacer-2 (ITS-2) gene. In addition, a comprehensive review of the available literature on the status of H. contortus in Pakistan was conducted. Methods: Fecal samples were collected from sheep and goats (n = 180). Microscopically positive samples were subjected to DNA extraction followed by PCR using species-specific primers. Results: The overall prevalence of H. contortus was 25.55% in small ruminants. The prevalence of H. contortus was significantly associated with months and area. The highest occurrence of haemonchosis was documented in July (38.70%), whereas the lowest occurred in December (11.11%), with significant difference. The prevalence was highest in the Ghamkol camp (29.4%) and lowest in the arid zone of the Small Ruminant Research Institute (17.5%) (p = 0.01). The results of the systematic review revealed the highest prevalence of haemonchosis (34.4%) in Khyber Pakhtunkhwa (p = 0.001). Discussion: Phylogenetic analysis revealed a close relationship between H. contortus and isolates from Asia (China, India, Iran, Bangladesh, Malaysia, and Mongolia) and European countries (Italy and the United Kingdom). It has been concluded that H. contortus is prevalent in small ruminants of Kohat district and all over Pakistan, which could be a potential threat to food-producing animals, farmers, dairy, and the meat industry. Phylogenetic analysis indicates that H. contortus isolates share close phylogenetic relationships with species from Asia and Europe.

Preparation of surface molecularly imprinted polymers with Fe3O4/ZIF-8 as carrier for detection of Dimethoate in cabbage.

In this study, molecularly imprinted polymers (MIPs) were prepared for the specific recognition of organophosphorus pesticides and a rapid, efficient and simple method was established for the detection of dimethoate (DIT) in food samples. Fe3O4 magnetic nanoparticles were synthesized by co-precipitation, and Fe3O4/ZIF-8 complexes were prepared by a modified in-situ polymerization method, and then magnetic molecularly imprinted polymers (MMIPs) were prepared and synthetic route was optimized by applying density functional theory (DFT). The morphological characterization showed that the MMIPs were coarse porous spheres with an average particle size of 50 nm. The synthesized materials are highly selective for the organophosphorus pesticide dimethoate with an adsorption capacity of 461.50 mg·g-1 and are effective resistance to matrix effects. A novel method for the determination of DIT in cabbage was developed using the prepared MMIPs in combination with HPLC. The practical results showed that the method can meet the requirements for the determination of DIT in cabbage with recoveries of 85.6-121.1 % and detection limits of 0.033 µg·kg-1.

Population genetic structure of tropical bed bug (Hemiptera: Cimicidae) populations and their breeding pattern in Iraq.

A study was conducted to investigate the population genetic structure and breeding pattern of 140 tropical bed bugs, Cimex hemipterus (F.) (Hemiptera: Cimicidae), collected from 14 infested sites in major cities in Iraq. The samples were genotyped using a set of 7 polymorphic microsatellite markers. High genetic variety was seen among populations, with an average of 2-9 alleles per locus. The number of alleles across 7 microsatellite loci was between 6 and 18. There was a notable disparity in the alleles per loci when comparing the overall population to those within it. The overall population exhibited an average observed heterozygosity of 0.175 and an average expected heterozygosity of 0.730. Among the population, the average observed heterozygosity was 0.173, while the average expected heterozygosity was 0.673. Analysis of molecular variance (AMOVA) revealed that 93% of the genetic variability was within the populations, and 7% was among them. The genetic differentiation coefficient (FST = 0.045), indicates a low degree of genetic differentiation and a high degree of inbreeding (FIS = 0.761), as indicated by notably significant positive inbreeding coefficients. Admixed individuals were revealed using STRUCTURE and neighbor-joining phylogenetic trees, demonstrating moderate gene flow between populations and a lack of genetic structure in the regional groups. Thus, both active dispersion and human-mediated dispersion possess the potential to influence the low population genetic structure of tropical bed bug C. hemipterus populations in Iraq, which can have implications toward tropical bed bug and management strategies.

Phase-Dependent Properties of Manganese Oxides and Applications in Electrovoltaics.

This study reports first-principles predictions as well as experimental synthesis of manganese oxide nanoparticles under different conditions. The theoretical part of the work comprised density functional theory (DFT)-based calculations and first-principles molecular dynamics (MD) simulations. The extensive research efforts and the current challenges in enhancing the performance of the lithium-ion battery (LIB) provided motivation to explore the potential of these materials for use as an anode in the battery. The structural analysis of the synthesized samples carried out using X-ray diffraction (XRD) confirmed the tetragonal structure of Mn3O4 on heating at 450 and 550 °C and the cubic structure of Mn2O3 on heating at 650 °C. The structures are found in the form of nanoparticles at 450 and 550 °C, but at 650 °C, the material appeared in the form of a nanoporous structure. Further, we investigated the electrochemical functionality of Mn2O3 and Mn3O4 as anode materials for utilization in LIBs via MD simulations. Based on the investigations of their electrical, structural, diffusion, and storage behavior, the anodic character of Mn2O3 and Mn3O4 is predicted. The findings indicated that 10 lithium atoms adsorb on Mn2O3, whereas 5 lithium atoms adsorb on Mn3O4 when saturation is taken into account. The storage capacities of Mn2O3 and Mn3O4 are estimated to be 1697 and 585 mAh g-1, respectively. The maximum value of lithium insertion voltage per Li in Mn2O3 is 0.93 and 0.22 V in Mn3O4. Further, the diffusion coefficient values are found as 2.69 × 10-9 and 2.65 × 10-10 m2 s-1 for Mn2O3 and Mn3O4, respectively, at 300 K. The climbing image nudged elastic band method (Cl-NEB) was implemented, which revealed activation energy barriers of Li as 0.30 and 0.75 eV for Mn2O3 and Mn3O4, respectively. The findings of the work revealed high specific capacity, low Li diffusion energy barrier, and low open circuit voltage for the Mn2O3-based anode for use in LIBs.

Phylogenetic relationship of subterranean termite Coptotermes gestroi (Blattodea: Rhinotermitidae) inhabiting urban and natural habitats.

Coptotermes termites were collected from forestry habitats at University Sains Malaysia, Penang, while urban samples were collected from residentials from Penang and Kedah, Malaysia. Mitochondrial DNA markers, Cytochrome Oxidase 1 (CO1), and 16S ribosomal RNA (16S rRNA) genes were amplified and sequenced to confirm the species of the termite samples as Coptotermes gestroi. Through Blastn, all 25 CO1 and 16S rRNA sequences, respectively from urban and natural habitats were found to be 99.54-100.00 % similar to C. gestroi reference sequences from previous studies in Peninsular Malaysia. The phylogenetic trees constructed using Neighboring-joining (NJ) and Maximum Likelihood (ML) methods resulted in CO1 sequences clustering in two clades and 16S rRNA sequences clustering in a single clade. The overall mean distance was low for the C. gestroi populations from natural habitats and urban settings (FST = 0.004). Analysis of natural habitat populations using CO1 sequences revealed two haplotypes within the population, with a haplotype diversity (Hd) of 0.045 ± 0.005, while the urban population shared a common haplotype with the natural habitat populations and there was no haplotype diversity recorded between the populations. Urban and natural habitats included only one haplotype for 16S rRNA sequences, indicating a lack of nucleotide diversity. Based on the findings, a non-significant difference between the natural habitat and urban population suggests C. gestroi inhabiting both regions likely originated from a similar source and underwent population homogeneity in different settings facilitated by anthropogenic dispersal.

Efficacy of Terbinafine and Itraconazole Combination Therapy Versus Terbinafine or Itraconazole Monotherapy in the Management of Fungal Diseases: A Systematic Review and Meta-Analysis.

Fungal infections constitute a common dermatological illness rampant in underdeveloped countries. Combination drug therapy is becoming increasingly well-established owing to drug resistance because of monotherapy. Different studies have been conducted previously to compare the medical regimens for the treatment of fungal infections. However, there is insufficient research on the difference in cure rates and recurrence rates with each regimen. To the best of our knowledge, this meta-analysis is the first to compare the effect of the most widely used oral antifungal medications and their combination usage. A meta-analysis of randomized controlled trials (RCTs) assesses the efficacy of terbinafine or itraconazole monotherapy versus combination therapy in fungal diseases. We queried PubMed and Cochrane Central from their inception to April 2022 for published studies, RCTs, and observational studies without any language restriction that compared itraconazole and terbinafine combination therapy with monotherapy in patients with fungal infections. The results from the studies were presented as risk ratios (RRs) with 95% confidence intervals (CIs) and were pooled using a random-effects model, and a p-value of ≤0.05 was considered significant for the analysis. Endpoints of interest included cure rates and recurrence rates. Cure rates were increased significantly for combination therapy compared to terbinafine monotherapy (RR=2.01 (1.37, 2.94); p=0.0003; I2=67%). On sensitivity analysis, a significant association was observed between combination therapy and itraconazole monotherapy in terms of cure rates (RR=1.91 (1.41, 2.57); p<0.0001; I2=0%) and recurrence rates (RR=0.08 (0.02, 0.44); p=0.003; I2=0%). The findings of this meta-analysis suggest that itraconazole and terbinafine combination therapy has a better cure rate when compared to terbinafine monotherapy.

Environmental strategic performance of SMEs in developing countries: perspectives of environmental strategic capabilities, environmental strategic assessment, and stakeholder engagement.

The purpose of this study is to empirically evaluate the model that explains the methods involved in the transformation of environmental strategic capabilities (ESC) into environmental strategic performance (ESP) of manufacturing SMEs in developing economies such as Pakistan. This study also analyzes the role of environmental strategic assessment (ESA) as a mediator as well as the contingent impacts of stakeholder engagement (SE). To evaluate the conceptual model, a cross-sectional design was employed in this study. Data from 489 owners, production managers, finance managers, and CEOs of 133 production units dealing in agriculture equipment (31 units), auto parts (18 units), electrical equipment (25 units), gas appliances (23 units), pharmaceutical instruments (15 units), and plastic products manufacturing (21 units) was gathered to validate the moderated mediation framework. The outcomes of the study support the notion that ESC and ESP are positively correlated. Furthermore, results also support the mediation role of ESA in the association between ESC and ESP. Additionally, the moderation of SE is validated, and this construct is portrayed as a catalyst in interaction of ESC and ESP. The current study contributes to strategic management literature by concentrating on intangible assets such as ESC and its key aspects. As a result, it introduces a new framework as well as a roadmap that will support the accomplishment of ESP. Through focusing on the mediating mechanism in which ESC may well be transformed to ESP of manufacturing SMEs by ESA, the study findings significantly contributed to the understanding of environmental dynamism in contemporary management era. The findings of the study also assist in clarifying the moderating impact of SE and how its interactions with ESC and ESP strengthen the influence that enterprises have on ESA.

Nanodiamond embedded polyaniline/polyvinylidene fluoride nanocomposites as microfiltration membranes for removal of industrial pollution.

Membrane fouling remains a challenge to the membrane technology. Herein, we report the fabrication of composite membranes of polyaniline/polyvinylidene fluoride (PANI/PVDF) blended with nanodiamond (ND) with improved antifouling properties. The designed membranes were characterized by XRD, FTIR and SEM techniques. Characterization analysis revealed that addition of ND has maintained the structural integrity and porosity of composite membranes. The membrane permeation and antifouling performances were tested for hydrophilicity, porosity, pure water flux, shrinkage ratio, salt rejection of zinc acetate and copper acetate, and their fouling recovery ratio (FRR) measurements. A high solvent content ratio of 0.55 and a low shrinkage ratio of <12% due to enhanced hydrophilicity and porosity of the composite membrane with fouling-recovery of membranes to 88% were achieved. Separation of copper and zinc ions from aqueous solution was achieved. These findings imply that ND-based PANI/PVDF composite membranes can effectively serve as microfiltration membranes in industrial and municipal wastewater treatment.

Enhancing Diagnosis of Anterior and Inferior Myocardial Infarctions Using UWB Radar and AI-Driven Feature Fusion Approach.

Despite significant improvement in prognosis, myocardial infarction (MI) remains a major cause of morbidity and mortality around the globe. MI is a life-threatening cardiovascular condition that requires prompt diagnosis and appropriate treatment. The primary objective of this research is to identify instances of anterior and inferior myocardial infarction by utilizing data obtained from Ultra-wideband radar technology in a hospital for patients of anterior and inferior MI. The collected data is preprocessed to extract spectral features. A novel feature engineering approach is designed to fuse temporal features and class prediction probability features derived from the spectral feature dataset. Several well-known machine learning models are implemented and fine-tuned to obtain optimal performance in the detection of anterior and inferior MI. The results demonstrate that integration of the fused feature set with machine learning models results in a notable improvement in both the accuracy and precision of MI detection. Notably, random forest (RF) and k-nearest neighbor showed superb performance with an accuracy of 98.8%. For demonstrating the capacity of models to generalize, K-fold cross-validation is carried out, wherein RF exhibits a mean accuracy of 99.1%. Furthermore, the examination of computational complexity indicates a low computational complexity, thereby indicating computational efficiency.

Rainwater harvesting for agriculture development using multi-influence factor and fuzzy overlay techniques.

Rainwater harvesting (RWH) is an essential technique for enhancing agricultural development, particularly in regions facing water scarcity or unreliable rainfall patterns. Water shortage, however, is one of the key causes of low crop production especially in mountainous regions like the Khyber Pakhtunkhwa province where most rainwater is lost by runoff. Therefore, rainwater harvesting could be a suitable to make better use of runoff and increase crop production. The study focuses on selecting suitable rainwater harvesting sites in District Karak to enhance agriculture by utilizing multi-influence factor (MIF) and fuzzy overlay techniques. We considered seven factors, i.e., land use land cover (LULC), slope, geology, soil, rainfall, lineament, drainage density, to create a ranking system to understand its application in site selection analysis. The results were combined into one overlay process to produce a rainwater harvesting suitability map. The weighted overlay analysis of the MIF model results reveals that 167.96 km2 area has a very high potential for rainwater harvesting, 874.17 km2 has a high potential, 1182.92 km2 has a moderate and 354.50 km2 has a poor potential for rainwater harvesting. The fuzzy overlay analysis revealed that 257.53 km2 has a very high potential for rainwater harvesting, 896.56 km2 area is classified as high, 1018.30 km2 moderate, and 407.7 km2 has poor potential for rainwater harvesting. The findings of this research work will help the policymakers and decision-makers construct various rainwater harvesting structures in the study area to overcome the water shortage problems.

Adsorption of industry affiliated gases on buckled aluminene for gas sensing applications.

INTRODUCTION: First-principles calculations were used to study the adsorption behavior of environmentally significant gases CO, CO2, NO, NO2, SO, and SO2 on pure buckled aluminene (b-Al) for gas sensing applications. Therefore, structural, electronic, and adsorption properties including adsorption energy values and recovery time have been calculated and discussed. METHODS: All the structures were optimized using Amsterdam Density Functional (ADF) code BAND. In addition, triple zeta polarization basis with slater-type orbitals were utilized. RESULTS: For every gas analyzed, we observed favorable adsorption energy values and charge transfer occurring between the gas molecule and b-Al. In the valance band, there was a strong hybridization between the p orbitals of gas and b-Al, this led to enhanced conductivity in the density of states (DOS). The recovery time suggested that the adsorption of NO, NO2, SO, and SO2 gases on b-Al is good for the application of reversible gas sensors. The recovery time indicated that the b-Al material is very sensitive to NO, NO2, SO, and SO2 gas molecules. CONCLUSION: The conclusion in light of all these results is that b-Al based materials can appear as a probable candidate for high gas sensing performance.

Bioactive Compounds and Cardiac Fibrosis: Current Insight and Future Prospect.

Cardiac fibrosis is a pathological condition characterized by excessive deposition of collagen and other extracellular matrix components in the heart. It is recognized as a major contributor to the development and progression of heart failure. Despite significant research efforts in characterizing and identifying key molecular mechanisms associated with myocardial fibrosis, effective treatment for this condition is still out of sight. In this regard, bioactive compounds have emerged as potential therapeutic antifibrotic agents due to their anti-inflammatory and antioxidant properties. These compounds exhibit the ability to modulate fibrogenic processes by inhibiting the production of extracellular matrix proteins involved in fibroblast to myofibroblast differentiation, or by promoting their breakdown. Extensive investigation of these bioactive compounds offers new possibilities for preventing or reducing cardiac fibrosis and its detrimental consequences. This comprehensive review aims to provide a thorough overview of the mechanisms underlying cardiac fibrosis, address the limitations of current treatment strategies, and specifically explore the potential of bioactive compounds as therapeutic interventions for the treatment and/or prevention of cardiac fibrosis.

Tissue characterization of benign cardiac tumors by cardiac magnetic resonance imaging, a review of core imaging protocol and benign cardiac tumors.

Generally, cardiac masses are initially suspected on routine echocardiography. Cardiac magnetic resonance (CMR) imaging is further performed to differentiate tumors from pseudo-tumors and to characterize the cardiac masses based on their appearance on T1/T2-weighted images, detection of perfusion and demonstration of gadolinium-based contrast agent uptake on early and late gadolinium enhancement images. Further evaluation of cardiac masses by CMR is critical because unnecessary surgery can be avoided by better tissue characterization. Different cardiac tissues have different T1 and T2 relaxation times, principally owing to different internal biochemical environments surrounding the protons. In CMR, the signal intensity from a particular tissue depends on its T1 and T2 relaxation times and its proton density. CMR uses this principle to differentiate between various tissue types by weighting images based on their T1 or T2 relaxation times. Generally, tumor cells are larger, edematous, and have associated inflammatory reactions. Higher free water content of the neoplastic cells and other changes in tissue composition lead to prolonged T1/T2 relaxation times and thus an inherent contrast between tumors and normal tissue exists. Overall, these biochemical changes create an environment where different cardiac masses produce different signal intensity on their T1- weighted and T2- weighted images that help to discriminate between them. In this review article, we have provided a detailed description of the core CMR imaging protocol for evaluation of cardiac masses. We have also discussed the basic features of benign cardiac tumors as well as the role of CMR in evaluation and further tissue characterization of these tumors.

Computational Study of Doping in Dopamine with Halogens to Control Optical and Spectroscopic Properties.

In this research, a comprehensive study of dopamine was conducted using the theoretical first principles method due to its crucial importance as a hormone for the neurotransmission process in the animal body. Many basis sets and functionals were used for optimization of the compound to attain stability and find the appropriate energy point for the overall calculations. Then, the compound was doped with the first three members of the halogen family (fluorine, chlorine, and bromine) to analyze the effect of their presence in terms of change in their electronic properties, such as band gap and density of states, and spectroscopic parameters, such as nuclear magnetic resonance and Fourier transform infrared. It was found that the band gap of the system changes depending on the doping of halogens.