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DGA (diglycolamide) ligands show a different extraction behavior of trivalent metal ions by changing the branching alkyl chain length as well as the branching at the methylene position. There are no studies of these factors on the extraction efficiency of these DGA derivatives for the extraction of tetravalent actinides. We have evaluated four different DGA derivatives for the extraction of Np, Pu, and Th from molecular diluents. The n-butyl derivative shows enhanced extraction efficiency and branching gives rise to a reduction in the extraction efficiency of tetravalent ions. The distribution ratios are higher in pure octanol than in a mixture of 30% octanol and 70% n-dodecane. This behavior is in marked difference to that of the extraction of trivalent ions where the addition of an alcohol generally decreases the distribution ratio of trivalent ions due to the ligand-modifier intercation, poor aggregation or micelle formation tendency of DGAs in polar solvents. This suggests that micelle-mediated extraction may not be the dominating factor for the extraction of tetravalent metal ions. Slope analysis suggests the involvement of only two DGA molecules in the extracted species suggesting no/poor possibility of micelle formation in the present system. The higher extraction in pure octanol may be due to a better solubility of the extracted complexes in this polar medium compared to the mixture of octanol and n-dodecane. The water and acid uptake, the back extraction, and the radiation stability of the solvent systems were also investigated. DFT studies were performed to get a better insight into the extraction and complexation of the different DGA solvent systems. [ABSTRACT FROM AUTHOR]

Demand-side management of smart grid with electric vehicles (EVs) is overviewed in this review paper. The major objective of the work is to reduce the hourly peak load to obtain a steady load schedule, maximize user satisfaction and reduce cost. This review allows for the probability of leveling the everyday energy load arc and unstable demand response to hourly prices from one time period to another. To obtain a balanced everyday load schedule, increase user satisfaction, and cut costs, the main aim is to reduce peak hourly load. A management system for an EV connected to the national grid for a future household with controllable electric loads. The approach that has been presented enables the integration of EVs and renewable resources while also optimizing the demand and generation in hourly distribution. The agents are taken into account for managing load, storage, and generation; specifically, they are EV aggregators. The vehicle-to-grid (V2G) combination of electric vehicles is a key aspect of this study; with this capability, EVs may offer power grid-specific services like load shifting and congestion management. By maximizing the hourly distribution of demand as well as generation, accounting for technical limitations, and enabling the addition of EVs and RES. [ABSTRACT FROM AUTHOR]

In this paper, a multi-layered mushroom-type electromagnetic band gap (EBG) structure is proposed. A double layer two via EBG (DLTV EBG) structure is designed at 1.65 GHz. The proposed DLTV-EBG structure consists of a two-layer dielectric substrate, which reduces the lateral sizes due to a multilayer topology. By adjusting the patch dimensions and positions of the vias, the center frequency, and equivalent L and C parameters meet design requirements. In a DLTV-EBG, layer-1 has a square ring patch; layer-2 has a circular ring; outer square ring patch with 2 edged located vias gives the additional capacitance and inductance to achieve compactness. The simulation of the DLTV-EBG structure is carried out using the Ansys high-frequency structure simulator (HFSS) and experimentally validated. The band gap of the DLTV-EBG structure is measured using suspended microstrip line (SML) method. The Experimental results agree well with simulation one. The periodic size of the proposed DLTV-EBG structure is 0.05λ1.65 GHz, which is a good candidate where compact size is highly desired. [ABSTRACT FROM AUTHOR]

A new high gain MIMO array antenna with limited side lobe level between 27.5 and 28.5 GHz is modeled for 5G WLAN applications. The modeled configuration involves two-port MIMO with 8-element array antenna printed on a Rogers RT Duroid-5880 dielectric material. To enhance the antenna’s radiation characteristics, each element in the radiator is excited using corporate inset feeding. The proposed model operates well in the bandwidth of 27.5 to 28.5 GHz, resonating at 28 GHz with a return loss of − 40 dB. For an array configuration, the proposed MIMO array radiator exhibits better limited side lobe level of − 7 dBi (left) and − 4 dBi (right). The MIMO array antenna with a total footprint of 123 × 61 × 0.8 mm3 offers 14 dBi gain in the operating bandwidth. Since the model is configured to be a MIMO antenna, the MIMO attributes such as isolation, TARC, diversity gain, and correlation parameters are analyzed and estimated to be around − 17.25 dB, − 24 dB, 10 dB, and 0.006, respectively, over the band of interest. The proposed model is fabricated and experimentally validated for its simulation results and is found to be in good agreement with simulation results. [ABSTRACT FROM AUTHOR]

Background/Objectives: Diabetes mellitus is among the leading cause of death worldwide. This study evaluated the alpha amylase and alpha glucosidase inhibitory properties of kaurane diterpenoids (kauran-13-ol (D1), xylopic acid (D2) and kauran-16α-ol (D3)) from the fruit of X. aethiopica. Methodology: In vitro alpha amylase and alpha glucosidase inhibitory assays were performed on D1, D2 and D3 (0.03125, 0.0625, 0.125, 0.25, 0.5, 1.0 and 2.0 mg/mL) and acarbose (0.003125, 0.00625, 0.0125, 0.025, 0.05 and 0.1 mg/mL) followed by molecular docking studies, molecular dynamics simulation and MMPBSA to examine their mode of interaction, binding affinity, binding mode and binding energy established with the enzymes. Also, ADMET properties of the studied diterpenes were examined to explain their druggability potential. Result: The in vitro alpha-amylase and alpha-glucosidase studies identified D3 as the most promising inhibitor among the kaurane diterpenes with lower IC50 values of 0.65 and 0.17 mg/mL. The molecular docking analysis showed that D1, D2 and D3 established vital hydrogen bond, hydrophobic and pi-interaction with the receptors, while the molecular dynamics simulation showed the kaurane diterpenes exhibited good stability at the enzymes' binding pocket. The MMPBSA binding energy values showed the diterpenes had good binding energies that corroborated that of molecular docking. The ADMET properties identified the compounds as promising drug candidate. Conclusion: The study demonstrated that the kaurane diterpenoids have good inhibitory effect on the diabetes enzymes. Further comprehensive investigation into the antidiabetic properties of the diterpenes may lead to the identification of new hit molecule. [ABSTRACT FROM AUTHOR]

The Hindu Kush Himalaya (HKH) is one of the most flood-prone regions in the world, yet heavy cloud cover and limited in situ observations have hampered efforts to monitor the impact of heavy rainfall, flooding, and inundation during severe weather events. This paper introduces HydroSAR, a Sentinel-1 SAR-based hazard monitoring service which was co-developed with in-region partners to provide year-round, low-latency weather hazard information across the HKH. This paper describes the end user-focused concept and overall design of the HydroSAR service. It introduces the main processing algorithms behind HydroSAR's broad product portfolio, which includes qualitative visual layers as well as quantitative products measuring the surface water extent and water depth. We summarize the cloud-based implementation of the developed service, which provides the capability to scale automatically with the event size. A performance assessment of our quantitative algorithms is described, demonstrating the capabilities to map the flood extent and water depth with an accuracy of >90% and <1 m, respectively. An application of the HydroSAR service to the 2023 South Asia monsoon seasons showed that monsoon floods peaked near 6 August 2023 and covered 11.6% of Bangladesh in water. At the peak of the flood season, nearly 13.5% of Bangladesh's agriculture areas were affected. [ABSTRACT FROM AUTHOR]

Flooding poses a significant threat as a prevalent natural disaster. To mitigate its impact, identifying flood-prone areas through susceptibility mapping is essential for effective flood risk management. This study conducted flood susceptibility mapping (FSM) in Chandrapur district, Maharashtra, India, using geographic information system (GIS)-based frequency ratio (FR) and Shannon's entropy index (SEI) models. Seven flood-contributing factors were considered, and historical flood data were utilized for model training and testing. Model performance was evaluated using the area under the curve (AUC) metric. The AUC values of 0.982 for the SEI model and 0.966 for the FR model in the test dataset underscore the robust performance of both models. The results revealed that 5.4% and 8.1% (FR model) and 3.8% and 7.6% (SEI model) of the study area face very high and high risks of flooding, respectively. Comparative analysis indicated the superiority of the SEI model. The key limitations of the models are discussed. This study attempted to simplify the process for the easy and straightforward implementation of FR and SEI statistical flood susceptibility models along with key insights into the flood vulnerability of the study region. [ABSTRACT FROM AUTHOR]

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The short history of research on Li−O2 batteries has seen a remarkable number of mechanistic U‐turns over the years. From the initial use of carbonate electrolytes, that were then found to be entirely unsuitable, to the belief that (su)peroxide was solely responsible for degradation, before the more reactive singlet oxygen was found to form, to the hypothesis that capacity depends on a competing surface/solution mechanism before a practically exclusive solution mechanism was identified. Herein, we argue for an ever‐fresh look at the reported data without bias towards supposedly established explanations. We explain how the latest findings on rate and capacity limits, as well as the origin of side reactions, are connected via the disproportionation (DISP) step in the (dis)charge mechanism. Therefrom, directions emerge for the design of electrolytes and mediators on how to suppress side reactions and to enable high rate and high reversible capacity. [ABSTRACT FROM AUTHOR]

The extraction of Np4+ was studied by a series of N-pivot tripodal diglycolamides, with varying substituents (alkyl groups with varying branching and chain length) and varying spacer length, dissolved in an ionic liquid, i.e. [C4mim][Tf2N]. Out of a series of four ligands, LI (propylene spacer) and LII (ethylene spacer) differ only in the spacer length connecting the three diglycolamide units with the tripodal N platform. While LII – LIV have the same spacer length (ethylene spacer), but LII has a hydrogen atom, LIII has methyl group, and LIV has isopropyl group as a substituent at the amidic N atom close to the central N atom. A reversal extraction mechanism of Np4+ was observed when the spacer chain length reduced from a propylene group in LI to an ethylene group in LII – LIV. While a cation-exchange mechanism was observed in case of LI, a solvation extraction mechanism was seen for the other three ligands with the extracted species being Np(NO3)2(L)2+ for LI, and [Np(NO3)4·L] for LII – LIV. The extraction efficiencies of Np4+ with LII – LIV were significantly affected by the nature of the alkyl substituents and follow the order: LII > LIII > LIV. This trend in the extraction pattern affirms that the alkyl substitution at the amidic N atom creates steric strain in the ligand while complexing with the metal ion. [ABSTRACT FROM AUTHOR]

Urban flooding can differ significantly from rural flooding due to the influence of rapidly changing land use and rainfall patterns on runoff in urban areas. Consequently, understanding and managing urban flooding necessitate a comprehensive grasp of these influential factors. This study focuses on assessing the impact of land use and rainfall changes on runoff and flood resilience in urban areas of Chennai, India, utilizing the InVEST-UFRM model. The research includes an evaluation of flood risk and potential damage to building infrastructure, examining 14 sub-basins within the study area with diverse land use and rainfall depths for 2015, 2020, and 2025. Observed rainfall and land use data were employed for 2015 and 2020, while future rainfall data relied on Global Circulation Models (GCMs) of the Coupled Model Inter-comparison Project-6 (CMIP6) outputs and QGIS MOLUSCE plugin predicted land use for 2025. The study identified that the change in land use had a more significant impact on runoff than the temporal change in rainfall amount. Notably, the reduction of water bodies in the study area emerged as a major contributing factor to excessive runoff. The estimated maximum potential damage to built infrastructure in the study area reached approximately 10 billion USD. This research provides valuable insights into urban flood resilience and the impact of land use and rainfall changes and proposes effective measures for flood adaptation and mitigation. The study findings can serve as essential tools for urban planners in an effective management of urban floods in similar regions as investigated here. [ABSTRACT FROM AUTHOR]

Rhizoctonia solani, the causative agent of sheath blight disease in rice, poses a significant threat to agricultural productivity. Traditional management approaches involving chemical fungicides have been effective but come with detrimental consequences for the ecosystem. This study aimed to investigate sustainable alternatives in the form of antifungal peptides derived from Solanaceous plant species as potential agents against R. solani. Peptide extracts were obtained using an optimized antimicrobial peptide (AMP) extraction method and desalted using the solid-phase extraction technique. The antifungal potential of peptide-rich extracts from Solanum tuberosum and Capsicum annum was assessed through in vitro tests employing the agar well diffusion method. Furthermore, peptide-protein docking analysis was performed on HPEPDOCK and HDOCK server; and molecular dynamics simulations (MDS) of 100 ns period were performed using the Gromacs 2020.4. The results demonstrated significant inhibition zones for both extracts at concentrations of 100 mg/mL. Additionally, the extracts of Solanum tuberosum and Capsicum annum had minimum inhibitory concentrations of 50 mg/mL and 25 mg/mL, respectively with minimum fungicidal concentrations of 25 mg/mL. Insights into the potential mechanisms of key peptides inhibiting R. solani targets were gleaned from in-silico studies. Notably, certain AMPs exhibited favorable free energy of binding against pathogenicity-related targets, including histone demethylase, sortin nexin, and squalene synthase, in protein-peptide docking simulations. Extended molecular dynamics simulations lasting 100 ns and MM-PBSA calculations were performed on select protein-peptide complexes. AMP10 displayed the most favorable binding free energy against all target proteins, with AMP3, AMP12b, AMP6, and AMP15 also exhibiting promising results against specific targets of R. solani. These findings underscore the potential of peptide extracts from S. tuberosum and C. annum as effective antifungal agents against rice sheath blight caused by R. solani. [ABSTRACT FROM AUTHOR]

Among the optimistic areas of research, is the creation of novel C−C, C−N, and C−O bonds by replacing toxic and waste‐generating chemicals with alcohols as more sustainable and greener reagents. The co‐existence of molecular oxygen and TBHP was admired by its capacity to oxidize and cyclize to form biologically active acridine‐1,8‐dione derivatives from alcohol, aniline and dimedone without any metal catalyst. The decomposition of TBHP and aeration of molecular oxygen on the surface of water was the key factor for effective catalytic outcome. The current method exhibits tolerance for diverse substrates to afford acridine‐1,8‐dione derivatives (18 compounds) with high yield (up to 95 %). Additionally, the photophysical properties of the acridine‐1,8‐dione derivatives were also studied, and found that few of the acridine‐1,8‐dione derivatives have shown appreciable Aggregation Induced Emission Enhancement (AIEE) behaviour. [ABSTRACT FROM AUTHOR]

Mpox (formerly known as monkeypox) virus and some related poxviruses including smallpox virus pose a significant threat to public health, and effective prevention and treatment strategies are needed. This study utilized a reverse vaccinology approach to retrieve conserved epitopes for monkeypox virus and construct a vaccine that could provide cross-protection against related viruses with similar antigenic properties. The selected virulent proteins of monkeypox virus, MPXVgp165, and Virion core protein P4a, were subjected to epitope mapping for vaccine construction. Two vaccines were constructed using selected T cell epitopes and B cell epitopes with PADRE and human beta-defensins adjuvants conjugated in the vaccine sequence. Both constructs were found to be highly antigenic, non-allergenic, nontoxic, and soluble, suggesting their potential to generate an adequate immune response and be safe for humans. Vaccine construct 1 was selected for molecular dynamic simulation studies. The simulation studies revealed that the TLR8-vaccine complex was more stable than the TLR3-vaccine complex. The lower RMSD and RMSF values of the TLR8 bound vaccine compared to the TLR3 bound vaccine suggested better stability and consistency of hydrogen bonds. The Rg values of the vaccine chain bound to TLR8 indicated overall stability, whereas the vaccine chain bound to TLR3 showed deviations throughout the simulation. These results suggest that the constructed vaccine could be a potential preventive measure against monkeypox and related viruses however, further experimental validation is required to confirm these findings. [ABSTRACT FROM AUTHOR]

In this work, we delved into the intriguing realm of nuclear physics by investigating fusion reactions initiated by 7 0 Zn projectiles colliding with various stable isotopes of thorium nuclei, including 2 2 7 − 2 3 2 , 2 3 4 Th. Our primary objective was the synthesis of the superheavy element Z = 1 2 0. To achieve this, we employed an advanced statistical model to evaluate the evaporation residue cross-sections. Remarkably, we observed that the fusion reaction between 7 0 Zn and 2 3 1 Th exhibited the highest evaporation residue cross-sections, reaching a peak value. Furthermore, the 3n channel within this fusion reaction yielded substantially larger evaporation cross-sections, with a notable value of 0.89 picobarns. The predicted cross-sections fall within the measurable range, making them highly valuable for experimental endeavors aimed at synthesizing the superheavy element Z = 1 2 0. This research not only contributes to our understanding of nuclear reactions but also holds promise for expanding our knowledge of the heaviest elements in the periodic table, potentially opening new frontiers in nuclear science. [ABSTRACT FROM AUTHOR]

Rice blast disease, caused by the fungus Magnaporthe oryzae, poses a severe threat to rice production, particularly in Asia where rice is a staple food. Concerns over fungicide resistance and environmental impact have sparked interest in exploring natural fungicides as potential alternatives. This study aimed to identify highly potent natural fungicides against M. oryzae to combat rice blast disease, using advanced molecular dynamics techniques. Four key proteins (CATALASE PEROXIDASES 2, HYBRID PKS-NRPS SYNTHETASE TAS1, MANGANESE LIPOXYGENASE, and PRE-MRNA-SPLICING FACTOR CEF1) involved in M. oryzae's infection process were identified. A list of 30 plant metabolites with documented antifungal properties was compiled for evaluation as potential fungicides. Molecular docking studies revealed that 2-Coumaroylquinic acid, Myricetin, Rosmarinic Acid, and Quercetin exhibited superior binding affinities compared to reference fungicides (Azoxystrobin and Tricyclazole). High throughput molecular dynamics simulations were performed, analyzing parameters like RMSD, RMSF, Rg, SASA, hydrogen bonds, contact analysis, Gibbs free energy, and cluster analysis. The results revealed stable interactions between the selected metabolites and the target proteins, involving important hydrogen bonds and contacts. The SwissADME server analysis indicated that the metabolites possess fungicide properties, making them effective and safe fungicides with low toxicity to the environment and living beings. Additionally, bioactivity assays confirmed their biological activity as nuclear receptor ligands and enzyme inhibitors. Overall, this study offers valuable insights into potential natural fungicides for combating rice blast disease, with 2-Coumaroylquinic acid, Myricetin, Rosmarinic Acid, and Quercetin standing out as promising and environmentally friendly alternatives to conventional fungicides. These findings have significant implications for developing crop protection strategies and enhancing global food security, particularly in rice-dependent regions. [ABSTRACT FROM AUTHOR]

Purpose: A reconfigurable manufacturing system (RMS) can provide manufacturing flexibility, meet changing market demands and deliver high performance, among other benefits. However, adoption and performance improvement are critical activities in it. The current study aims to identify the important factors influencing RMS adoption and validate a conceptual model as well as develop a structural model for the identified factors. Design/methodology/approach: An extensive review of RMS articles was conducted to identify the eight factors and 47 sub-factors that are relevant to RMS adoption and performance improvement. For these factors, a conceptual framework was developed as well as research hypotheses were framed. A questionnaire was developed, and 117 responses from national and international domain experts were collected. To validate the developed framework and test the research hypothesis, structural equation modeling was used, with software tools SPSS and AMOS. Findings: The findings support six hypotheses: "advanced technologies," "quality and safety practice," "strategy and policy practice," "organizational practices," "process management practices," and "soft computing practices." All of the supported hypotheses have a positive impact on RMS adoption. However, the two more positive hypotheses, namely, "sustainability practices" and "human resource policies," were not supported in the analysis, highlighting the need for greater awareness of them in the manufacturing community. Research limitations/implications: The current study is limited to the 47 identified factors; however, these factors can be further explored and more sub-factors identified, which are not taken into account in this study. Practical implications: Managers and practitioners can use the current work's findings to develop effective RMS implementation strategies. The results can also be used to improve the manufacturing system's performance and identify the source of poor performance. Originality/value: This paper identifies critical RMS adoption factors and demonstrates an effective structural-based modeling method. This can be used in a variety of fields to assist policymakers and practitioners in selecting and implementing the best manufacturing system. [ABSTRACT FROM AUTHOR]

Type 2 diabetes is a major health concern contributing to most of diabetic cases worldwide. Mangiferin and its congeners are known for their diverse pharmacological properties. This study sought to investigate the inhibitory property of naturally occurring mangiferin congeners on sodium-glucose co-transporter 2 protein (SGLT-2) using comprehensive computational methods. The naturally occurring mangiferin congeners were subjected to molecular docking, molecular dynamics (MDs) simulation (100 ns), molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) binding free energy, density functional theory calculations (B3LYP 6-31G basis set), and ADMET approaches to identify potential SGLT-2 inhibitor. The molecular docking studies revealed neomangiferin (−9.0 kcal/mol) as the hit molecule compared with dapagliflozin (−8.3 kcal/mol). Root-mean-square deviation (RMSD) and root-mean-square fluctuation (RMSF) plots from the MD simulations established that neomangiferin stabilizes SGLT-2 better than the dapagliflozin, a standard drug. The MM-PBSA binding free energy calculations showed that neomangiferin (−26.05 kcal/mol) elicited better binding affinity than dapagliflozin (−17.42 kcal/mol). The electronic studies showed that neomangiferin (3.48 eV) elicited high electrophilicity index compared with mangiferin (3.31 eV) and dapagliflozin (2.11 eV). Also, the ADMET properties showed that the hit molecule is safe when administered to diabetic subjects. The current in silico studies suggest that neomangiferin could emerge as a promising lead molecule as a SGLT-2 inhibitor. [ABSTRACT FROM AUTHOR]

Singlet oxygen (1O2) formation is now recognised as a key aspect of non-aqueous oxygen redox chemistry. For identifying 1O2, chemical trapping via 9,10-dimethylanthracene (DMA) to form the endoperoxide (DMA–O2) has become the main method due to its sensitivity, selectivity, and ease of use. While DMA has been shown to be selective for 1O2, rather than forming DMA–O2 with a wide variety of potentially reactive O-containing species, false positives might hypothetically be obtained in the presence of previously overlooked species. Here, we first provide unequivocal direct spectroscopic proof via the 1O2-specific near-infrared (NIR) emission at 1270 nm for the previously proposed 1O2 formation pathways, which centre around superoxide disproportionation. We then show that peroxocarbonates, common intermediates in metal–O2 and metal carbonate electrochemistry, do not produce false-positive DMA–O2. Moreover, we identify a previously unreported 1O2-forming pathway through the reaction of CO2 with superoxide. Overall, we provide unequivocal proof for 1O2 formation in non-aqueous oxygen redox chemistry and show that chemical trapping with DMA is a reliable method to assess 1O2 formation. [ABSTRACT FROM AUTHOR]

Synthesis of 2-aryl substituted benzoxazoles, benzothiazoles, and quinoxalinones via decarboxylative coupling of α-keto acids with 2-aminophenol, 2-aminothiophenol, and OPD (o-phenylenediamine), using K2CO3 as a base in water at room temperature, and as well as solvent-free grinding and the synthesis of benzoxazinones from the reaction of α-keto acids with 2-aminophenol at 60 °C have been reported. Both the protocols afforded a wide range of desired products with excellent functional group tolerance in yields of 87-99%. The major advantages of these approaches are catalyst-free protocol, short reaction times, straightforward workup, and chromatographyfree processing of the products. Additionally, to test the translational demand of this methodology, the synthesis of 2-(3,5-dichlorophenyl)- 6-methylbenzo[d]oxazole was carried out which is a key structure of tafamidis, a commercially available drug. [ABSTRACT FROM AUTHOR]

This document is a correction notice for an article titled "An immunoinformatics and extended molecular dynamics approach for designing a polyvalent vaccine against multiple strains of Human T-lymphotropic virus (HTLV)" published in PLoS ONE. The correction includes missing acknowledgements for the International Foundation for Collaborative Research (IFCR) and the Laboratory of Clinical Genetics, Genomics, and Enzyme Research (LCGGER) at the University of Chittagong in Bangladesh. Additionally, there is an error in the labeling of figures 2 and 3, and the presence of conserved epitopes in multiple HTLV strains is highlighted in a graph. The document also mentions the structure prediction and validation of two vaccine constructs. The authors of the article are listed at the end of the correction notice. [Extracted from the article]

Background and Objectives: PON1 is a multi-functional antioxidant protein that hydrolyzes a variety of endogenous and exogenous substrates in the human system. Growing evidence suggests that the Leu55Met and Gln192Arg substitutions alter PON1 activity and are linked with a variety of oxidative-stress-related diseases. Materials and Methods: We implemented structural modeling and molecular dynamics (MD) simulation along with essential dynamics of PON1 and molecular docking with their endogenous (n = 4) and exogenous (n = 6) substrates to gain insights into conformational changes and binding affinity in order to characterize the specific functional ramifications of PON1 variants. Results: The Leu55Met variation had a higher root mean square deviation (0.249 nm) than the wild type (0.216 nm) and Gln192Arg (0.202 nm), implying increased protein flexibility. Furthermore, the essential dynamics analysis confirms the structural change in PON1 with Leu55Met vs. Gln192Arg and wild type. Additionally, PON1 with Leu55Met causes local conformational alterations at the substrate binding site, leading to changes in binding affinity with their substrates. Conclusions: Our findings highlight the structural consequences of the variants, which would increase understanding of the role of PON1 in the pathogenesis of oxidative-stress-related diseases, as well as the management of endogenous and exogenous chemicals in the treatment of diseases. [ABSTRACT FROM AUTHOR]

Human T-lymphotropic virus (HTLV), a group of retroviruses belonging to the oncovirus family, has long been associated with various inflammatory and immunosuppressive disorders. At present, there is no approved vaccine capable of effectively combating all the highly pathogenic strains of HTLV that makes this group of viruses a potential threat to human health. To combat the devastating impact of any potential future outbreak caused by this virus group, our study employed a reverse vaccinology approach to design a novel polyvalent vaccine targeting the highly virulent subtypes of HTLV. Moreover, we comprehensively analyzed the molecular interactions between the designed vaccine and corresponding Toll-like receptors (TLRs), providing valuable insights for future research on preventing and managing HTLV-related diseases and any possible outbreaks. The vaccine was designed by focusing on the envelope glycoprotein gp62, a crucial protein involved in the infectious process and immune mechanisms of HTLV inside the human body. Epitope mapping identified T cell and B cell epitopes with low binding energies, ensuring their immunogenicity and safety. Linkers and adjuvants were incorporated to enhance the vaccine's stability, antigenicity, and immunogenicity. Initially, two vaccine constructs were formulated, and among them, vaccine construct-2 exhibited superior solubility and structural stability. Molecular docking analyses also revealed strong binding affinity between the vaccine construct-2 and both targeted TLR2 and TLR4. Molecular dynamics simulations demonstrated enhanced stability, compactness, and consistent hydrogen bonding within TLR-vaccine complexes, suggesting a strong binding affinity. The stability of the complexes was further corroborated by contact, free energy, structure, and MM-PBSA analyses. Consequently, our research proposes a vaccine targeting multiple HTLV subtypes, offering valuable insights into the molecular interactions between the vaccine and TLRs. These findings should contribute to developing effective preventive and treatment approaches against HTLV-related diseases and preventing possible outbreaks. However, future research should focus on in-depth validation through experimental studies to confirm the interactions identified in silico and to evaluate the vaccine's efficacy in relevant animal models and, eventually, in clinical trials. [ABSTRACT FROM AUTHOR]

A wideband low‐profile chamfered rectangular dielectric resonator antenna (RDRA) with high gain is proposed for sub‐6 GHz 5G new radio band applications. RDRA is excited with microstrip cross‐slot aperture coupling which is employed on the substrate. The dielectric resonator antenna with low‐profile produces unwanted back radiation. The reflector placed at the bottom side of the RDRA is accountable for gain improvement on boresight direction by reducing back radiation. Slits, introduced on the copper layer, help to control the phase difference between direct waves and reflected waves. A rectangular stub is added to microstrip feed to enhance the impedance matching between excitation port and the antenna. The proposed antenna offers 2.74–4.35 GHz impedance bandwidth and 9.1 dBi peak gain. The proposed design is fabricated and experimentally verified. [ABSTRACT FROM AUTHOR]

Melanomas of vertebral body are usually metastatic lesions. Isolated vertebral body melanomas are rare may be due to unknown primary. Only threesuch cases havebeen reported in literature. We are reporting a 30-year-old female presented with progressive quadriparesis and bladder involvement. On evaluation, an extradural lesion at the C4-5 level with the destruction of C4 vertebral body and anterior in the prevertebral space seen with areas of blooming. The patient underwent surgery and biopsy was suggestive of melanoma. On further evaluation, we could find any other lesion in the body. The lesion can be either metastatic with unknown primary or primarily arising from vertebrae. Primary vertebral body melanomas are rare, surgical decompressions followed by immunotherapy may prolong the survival in this patients. [ABSTRACT FROM AUTHOR]

While aqueous organic redox flow batteries (RFBs) represent potential solutions to large-scale grid storage, their electrolytes suffer from short lifetimes due to rapid degradation. We show how an understanding of these degradation processes can be used to dramatically improve performance, as illustrated here via a detailed study of the redox-active biomolecule, flavin mononucleotide (FMN), a molecule readily derived from vitamin B2. Via in-situ nuclear magnetic resonance (NMR) and electron paramagnetic resonance (EPR) we identify FMN hydrolysis products and show that these give rise to the additional plateau seen during charging of an FMN-cyanoferrate battery. The redox reactions of the hydrolysis product are not reversible, but we demonstrate that capacity is still retained even after substantial hydrolysis, albeit with reduced voltaic efficiency, FMN acting as a redox mediator. Critically, we demonstrate that degradation is mitigated and battery efficiency is substantially improved by lowering the pH to 11. Furthermore, the addition of cheap electrolyte salts to tune the pH results in a dramatic increase in solubility (above 1 M), this systematic improvement of the flavin-based system bringing RFBs one step closer to commercial viability. Aqueous organic redox-flow batteries are known to suffer capacity loss via degradation of the redox-active species. Here, the authors use in situ methods to study the electrolyte flavin mononucleotide, identifying a redox mediator mechanism that mitigates capacity loss and a route to prevent its degradation. [ABSTRACT FROM AUTHOR]

The human ABCB1 (P-glycoprotein, Pgp) protein is an active exporter expressed in the plasma membrane of cells forming biological barriers. In accordance with its broad substrate spectrum and tissue expression pattern, it affects the pharmacokinetics of numerous chemotherapeutic drugs and it is involved in unwanted drug–drug interactions leading to side effects or toxicities. When expressed in tumor tissues, it contributes to the development of chemotherapy resistance in malignancies. Therefore, the understanding of the molecular details of the ligand–ABCB1 interactions is of crucial importance. In a previous study, we found that quercetin (QUR) hampers both the transport and ATPase activity of ABCB1, while cyandin-3O-sophroside (C3S) stimulates the ATPase activity and causes only a weak inhibition of substrate transport. In the current study, when QUR and C3S were applied together, both a stronger ATPase inhibition and a robust decrease in substrate transport were observed, supporting their synergistic ABCB1 inhibitory effect. Similar to cyclosporine A, a potent ABCB1 inhibitor, co-treatment with QUR and C3S shifted the conformational equilibrium to the "inward-facing" conformer of ABCB1, as it was detected by the conformation-selective UIC2 mAb. To gain deeper insight into the molecular details of ligand–ABCB1 interactions, molecular docking experiments and MD simulations were also carried out. Our in silico studies support that QUR and C3S can bind simultaneously to ABCB1. The most favourable ligand–ABCB1 interaction is obtained when C3S binds to the central substrate binding site and QUR occupies the "access tunnel". Our results also highlight that the strong ABCB1 inhibitory effect of the combined treatment with QUR and C3S may be exploited in chemotherapy protocols for the treatment of multidrug-resistant tumors or for improving drug delivery through pharmacological barriers. [ABSTRACT FROM AUTHOR]

A series of triarylamines was synthesised and screened for their suitability as catholytes in redox flow batteries using cyclic voltammetry (CV). Tris(4‐aminophenyl)amine was found to be the strongest candidate. Solubility and initial electrochemical performance were promising; however, polymerisation was observed during electrochemical cycling leading to rapid capacity fade prescribed to a loss of accessible active material and the limitation of ion transport processes within the cell. A mixed electrolyte system of H3PO4 and HCl was found to inhibit polymerisation producing oligomers that consumed less active material reducing rates of degradation in the redox flow battery. Under these conditions Coulombic efficiency improved by over 4 %, the maximum number of cycles more than quadrupled and an additional theoretical capacity of 20 % was accessed. This paper is, to our knowledge, the first example of triarylamines as catholytes in all‐aqueous redox flow batteries and emphasises the impact supporting electrolytes can have on electrochemical performance. [ABSTRACT FROM AUTHOR]

Introduction: Type II diabetes mellitus is a major public health problem nowadays and it affects almost all structures of the eye including the corneal endothelium. Corneal manifestations seen in diabetic patients are recurrent corneal erosions, punctuate epithelial keratopathy, persistent epithelial defects, impaired corneal sensitivity, ulcers, delayed wound repair, superficial keratitis, and corneal endothelial damage. Materials and Methods: A cross-sectional prospective analytical study with 100 patients including 50 type II diabetics (Group A) and 50 non-diabetics (Group B) was conducted in our tertiary care hospital from November 2020 to April 2021. Along with complete routine ophthalmic examination, endothelial morphology and central corneal thickness (CCT) assessment were performed by non-contact specular microscopy. Results: Mean CCT in Group A (535.44 ± 10.67 μm2) was higher than in Group B (526.86 ± 10.15 μm2) which was statistically significant (P-value < 0.001). Also mean endothelial cell density (ECD) and mean hexagonality were significantly lower in the diabetic group (2449.48 ± 210.52 cells/mm2 and 51.24 ± 4.83%) than in Group B (2581.56 ± 233.03 cells/mm2 and 54.12 ± 5.28%). The mean coefficient of variation (CV) was 38.32 ± 2.43% in Group A and in Group B it was 35.48 ± 2.55%, which shows that there was a statistically significant higher CV count in the diabetic group. Conclusion: The present study shows that CCT and CV are more, while ECD and hexagonality are less in diabetics in comparison with non-diabetics. Routine assessment of corneal endothelial morphology will help to take necessary measures to prevent further endothelial cell loss during intraocular surgery, so as to avoid post-surgery endothelial decompensation. [ABSTRACT FROM AUTHOR]

TIFR Near Infrared Imaging Camera-II (TIRCAM2) is being used at the 3.6-m Devasthal Optical Telescope (DOT) operated by Aryabhatta Research Institute of Observational Sciences (ARIES), Nainital, Uttarakhand, India. Earlier, the TIRCAM2 was used at the main port of the DOT on time-shared basis. It has now been installed at the side port of the telescope. Side port installation allows near simultaneous observations with the main port instrument as well as longer operating periods. Thus, the TIRCAM2 serves the astronomical community for a variety of observations ranging from lunar occultations, transient events and normal scheduled observations. [ABSTRACT FROM AUTHOR]

Human Respiratory Syncytial Virus (RSV) is one of the leading causes of lower respiratory tract infections (LRTI), responsible for infecting people from all age groups—a majority of which comprises infants and children. Primarily, severe RSV infections are accountable for multitudes of deaths worldwide, predominantly of children, every year. Despite several efforts to develop a vaccine against RSV as a potential countermeasure, there has been no approved or licensed vaccine available yet, to control the RSV infection effectively. Therefore, through the utilization of immunoinformatics tools, a computational approach was taken in this study, to design a multi-epitope polyvalent vaccine against two major antigenic subtypes of RSV, RSV-A and RSV-B. Potential predictions of the T-cell and B-cell epitopes were followed by extensive tests of antigenicity, allergenicity, toxicity, conservancy, homology to human proteome, transmembrane topology, and cytokine-inducing ability. The peptide vaccine was modeled, refined, and validated. Molecular docking analysis with specific Toll-like receptors (TLRs) revealed excellent interactions with suitable global binding energies. Additionally, molecular dynamics (MD) simulation ensured the stability of the docking interactions between the vaccine and TLRs. Mechanistic approaches to imitate and predict the potential immune response generated by the administration of vaccines were determined through immune simulations. Subsequent mass production of the vaccine peptide was evaluated; however, there remains a necessity for further in vitro and in vivo experiments to validate its efficacy against RSV infections. [ABSTRACT FROM AUTHOR]

Background The supplementary motor area (SMA) is involved in planning of voluntary motor activities. Tumors in SMA usually present with seizures and, rarely, motor deficits. Postoperatively, these patients may develop SMA syndrome. Patients with SMA tumors usually undergo awake craniotomy along with neuromonitoring for maximal safe resection, and some of these patients tend to have residual tumor. Objective To completely excise the SMA region tumors under general anesthesia without causing any permanent neurological deficits. Methods We operated upon four patients with SMA region tumor under general anesthesia (GA) with direct electrocortical stimulation (DES). Motor-evoked potential was used to monitor corticospinal tracts through corkscrew or strip electrodes. Intraoperative MRI was done to assess the tumor excision. Results All four patients had complete resection of tumor and, postoperatively, all four developed SMA syndrome. All of them recovered completely over a period of time. Conclusion SMA tumors can be excised completely under GA with DES, thereby increasing progression-free survival. [ABSTRACT FROM AUTHOR]

Preeclampsia is considered superimposed when it occurs in a woman with chronic hypertension. It is characterized by worsening or resistant hypertension (especially acutely), the new onset of proteinuria or a sudden increase in proteinuria and/or significant new end-organ dysfunction after 20 weeks of gestation in a woman with chronic hypertension. Information regarding the marital history, menstrual history, significant past history, medical history, history of treatment taken for PE was included in the proforma. A comprehensive general physical examination, systemic and obstetric examination was conducted. BP was measured using a Mercury Sphygmomanometer in the right arm, sitting position. Incidence of NICU admission amongst babies born to cases was found to be 42.5% as compared to controls i.e., 20%. This difference in the proportion of NICU admissions amongst cases and controls was found statistically significant i.e. (p<0.05). It means incidence of NICU admissions was significantly higher in preeclampsia cases in our study. [ABSTRACT FROM AUTHOR]

Inflammatory bowel disease, comprising Crohn's disease (CD) and ulcerative colitis (UC), is often debilitating. The disease etiology is multifactorial, involving genetic susceptibility, microbial dysregulation, abnormal immune activation, and environmental factors. Currently, available drug therapies are associated with adverse effects when used long-term. Therefore, the search for new drug candidates to treat IBD is imperative. The peroxisome proliferator-activated receptor-γ (PPARγ) is highly expressed in the colon. PPARγ plays a vital role in regulating colonic inflammation. 1,8-cineole, also known as eucalyptol, is a monoterpene oxide present in various aromatic plants which possess potent anti-inflammatory activity. Molecular docking and dynamics studies revealed that 1,8-cineole binds to PPARγ and if it were an agonist, that would explain the anti-inflammatory effects of 1,8-cineole. Therefore, we investigated the role of 1,8-cineole in colonic inflammation, using both in vivo and in vitro experimental approaches. Dextran sodium sulfate (DSS)-induced colitis was used as the in vivo model, and tumor necrosis factor-α (TNFα)-stimulated HT-29 cells as the in vitro model. 1,8-cineole treatment significantly decreased the inflammatory response in DSS-induced colitis mice. 1,8-cineole treatment also increased nuclear factor erythroid 2-related factor 2 (Nrf2) translocation into the nucleus to induce potent antioxidant effects. 1,8-cineole also increased colonic PPARγ protein expression. Similarly, 1,8-cineole decreased proinflammatory chemokine production and increased PPARγ protein expression in TNFα-stimulated HT-29 cells. 1,8-cineole also increased PPARγ promoter activity time-dependently. Because of its potent anti-inflammatory effects, 1,8-cineole may be valuable in treating IBD. [ABSTRACT FROM AUTHOR]

Aim: This study aimed at evaluating the efficacy of synbiotics in reducing septic complications in moderately severe and severe acute pancreatitis. Methods: This was a prospective, parallel-arm, double-blinded superiority randomized control study. All patients with moderately severe and severe acute pancreatitis were included in the study. Acute on chronic pancreatitis, pancreatitis due to trauma, ERCP and malignancy were excluded. 1 g of synbiotic containing both pre- and probiotics was administered to the cases twice a day for 14 days and a similar-looking placebo to controls. Patients were followed for 90 days. Primary outcomes were reduction of septic complications and inflammatory marker levels. Secondary outcomes were mortality, non-septic morbidity, length of hospitalization (LOH) and need for intervention. Results: A total of 86 patients were randomized to 43 in each arm. Demographic profile and severity of pancreatitis were comparable. There was no significant difference in septic complications between the groups (59% vs. 64%; p 0.59). Total leucocyte and neutrophil counts showed a significant reduction in the first 7 days (p = 0.01 and 0.05). No significant difference was seen in other inflammatory markers. There was a significant reduction in the LOH (10 vs. 7; p = 0.02). Non-septic morbidity (41% vs. 62.2%; p 0.06) and length of ICU stay (3 vs. 2; p 0.06) had a trend towards significance. The need for intervention and mortality was comparable. Conclusion: Synbiotics did not significantly reduce the septic complications in patients with moderately severe and severe acute pancreatitis; however, they significantly reduced the LOH. There was no reduction in mortality and need for intervention. Clinical Trials Registry of India Number: CTRI/2018/03/012597. [ABSTRACT FROM AUTHOR]

The target compound (E)-6-bromo-3-(3,4-dimethoxybenzylidene)-7-methoxy-1-tosyl-2,3-dihydroquinolin-4(1H)-one, which is a quinolone derivative holding tosyl group has been successfully synthesized through reported method via aza Baylis Hillman, 1,3-rearrangement and intramolecular amination reactions. The structure of the newly synthesized compound was characterized by, FTIR, NMR, HRMS, and X-ray diffraction techniques. The compound crystallizes in, a monoclinic crystal system with a space group of P21/n and was determined with a final residual value (R) equal to 0.0332. A molecular docking study revealed feasible binding modes of the title compound to the protein target, which showed small binding free energies. The inter-molecular interaction of the target molecule was studied by utilizing 2D and 3D Hirshfeld surface techniques. The optimized molecular geometry, vibrational frequencies, and frontier molecular orbital energies of the compound were studied using density functional theory. The UV-visible study was also carried out to understand electron interaction. [ABSTRACT FROM AUTHOR]

A simple one‐pot protocol for the synthesis of benzylpyrazolyl coumarin and pyrano [2,3‐c] pyrazole derivatives in the presence of potassium dihydrogen phosphate (KH2PO4) has been developed. This cascade reaction provides many advantages like environmentally benign reaction, mild reaction conditions, inexpensive catalyst, simple operation, easy workup procedure, a wide range of functional groups in good to excellent yields, and no need for column purification. [ABSTRACT FROM AUTHOR]

Purpose: Loeys-Dietz syndrome (LDS) is a rare connective tissue disorder. In LDS patients with normal arch morphology, whether the arch should be prophylactically replaced at the time of proximal aortic replacement remains unknown. We evaluated the risk of long-term arch complications in genetically confirmed LDS patients who underwent proximal ascending aortic replacement.Methods: We retrospectively reviewed the records of patients with LDS who have been followed at our institution between 1994 and 2020. Patients were only included if whole exome genetic testing confirmed a mutation in an LDS-causing gene (TGFBR1, TGFBR2, SMAD3, TGFB2, or TGFB3). Mutations were categorized as pathogenic, benign, or of unknown significance. We collected demographic information, aortic dimensions, comorbidities, mortality, and operative course from patients' charts. Descriptive statistics and freedom from reoperation plots were generated.Results: Of the 18 patients with a mutation in an LDS-causing gene, 15 had known pathogenic variants, two had mutations of unknown significance, and one had a benign genetic variant. For the 15 patients with confirmed pathogenic variants of LDS the median follow-up duration was 5 years (interquartile range [IQR]: 4-8). Eleven patients underwent ascending aortic replacements (AAR) ± aortic valve replacement. Two patients required an additional operation; one required arch and staged elephant trunk for a dissection 18 years post-AAR and the other patient required an isolated descending aortic replacement for dissection 5 years post-AAR. Among patients who underwent surgery, the median ascending aortic diameter at intervention was 5.0 cm (IQR: 4.3-5.3). There was no surgical or late follow-up mortality observed for any of the 18 patients in the study.Conclusion: LDS patients who underwent proximal aortic replacement appeared to have low long-term risk of arch complications. While our study is somewhat limited by its sample size and follow-up duration, it suggests that routine prophylactic total arch replacement may not be warranted in LDS patients with nonaneurysmal aortic arches. [ABSTRACT FROM AUTHOR]

The Chalcone derivative (E)-3-(4-chlorophenyl)-1-(2,4-difluorophenyl)prop-2-en-1-one (C15H9ClF2O) has been newly synthesised by one-pot Claisen-Schmidt condensation reaction. The crystal structure and the lattice parameters were obtained by a single-crystal X-ray diffraction method. A quantitative analysis of the nature of intermolecular interactions, dominant interactions and corresponding energy involved in molecular packing was carried out using Hirshfeld surface analysis. From this analysis H…H interactions showed major contributions with 24.5% and H…F showed a significant contribution with 17.7% towards overall crystal packing. The quantum mechanical calculations were performed using Gaussian software. The title compound was optimized using Density Function Theory with B3LYP hybrid functional with 6-31G(d,p) basis set. In this, the frequency, molecular orbital analysis was performed and electrostatic potential map was generated and analyzed. Further, The synthesized molecule was docked with a protein target using Autodock 4 to find the best conformation site in the target. [ABSTRACT FROM AUTHOR]

Diabetes mellitus is a life-threatening non-communicable disease that affects all age groups. Despite the increased attention it has received in recent years, the number of diabetic patients has grown exponentially. These increased cases are attributed to essential enzymes involved in blood glucose regulation. In this study, we attempt to reveal the aldose reductase inhibitory potential of xanthones isolated from African medicinal plants. Ensemble docking, molecular dynamics simulation, density functional theory (DFT), and ADMET methods were employed to identify drug candidates as aldose reductase inhibitors. The ensemble docking results identified mangostenone B, bangangxanthone A, smeathxanthone B, mangostenone A, and allanxanthone B as potent inhibitors against the aldose reductase enzyme. Molecular dynamics studies showed the xanthones established better binding mode and affinities against the enzyme. Moreover, the electronic properties of the xanthones explained their good pharmacological potentials. Therefore, our findings suggest that the hit molecules be investigated in vitro and in vivo for drug development against aldose reductase. [ABSTRACT FROM AUTHOR]

We present the design and performance of the TANSPEC, a medium-resolution 0.55â€"2.5 ÎĽ m cryogenic spectrometer and imager, now in operation at the 3.6 m Devasthal Optical Telescope (DOT), Nainital, India. The TANSPEC provides three modes of operation, which include photometry with broad- and narrowband filters, spectroscopy with short slits of 20″ length and different widths (from 0.″5 to 4.″0) in cross-dispersed mode at a resolving power R of ∼2750, and spectroscopy with long slits of 60″ length and different widths (from 0.″5 to 4.″0) in prism mode at a resolving power R of ∼100â€"350. TANSPEC’s imager mode provides a field of view of 60″ Ă— 60″ with a plate scale of 0.″245 pixelâˆ'1 on the 3.6 m DOT. The TANSPEC was successfully commissioned during 2019 Aprilâ€"May, and the subsequent characterization and astronomical observations are presented here. The TANSPEC was made available to the worldwide astronomical community for science observations from 2020 October. [ABSTRACT FROM AUTHOR]

Based on single crystal X-ray diffraction studies for 1-(4-nitrophenyl)-3,5-di-thiophen-2-yl-1H-pyrazole (2a), monoclinic crystal system with a space group of C2/c was determined, where a final residual value of R equals to 0.058. The synthesized compounds were characterized through 1H and 13C NMR spectroscopy, and its intermolecular interactions were considered utilizing 2D and 3D Hirshfeld surface studies. The optimized molecular geometry, vibrational frequencies, and frontier molecular orbital energies of the title molecule were explored using density functional theory. Molecular modeling study revealed feasible binding modes of the title compound to protein targets, which showed small binding free energies. The X-ray structure and Hirshfeld surface analysis of the titled compound (2a) employed to identify intermolecular interactions within the structure are reported below. [ABSTRACT FROM AUTHOR]