Search Results (7)

Ribavirin, 1-(β-D-Ribofuranosyl)-1H-1,2,4-triazole-3-carboxamide, which is included in the list of drugs recommended in the guidelines for the diagnosis and treatment of SARS-CoV-2 infection, has been the subject of experimental and theoretical investigation. The most thermodynamically stable polymorphic form was studied using ¹H-¹⁴N NQR cross-relaxation, periodic DFT/QTAIM/RDS/3D Hirshfeld surfaces, and molecular docking. For the first time, a ¹H-¹⁴N cross-relaxation spectrum of ribavirin was recorded and interpreted. Twelve resonance frequencies were assigned to four inequivalent nitrogen positions in the molecule using combined experimental techniques and solid-state quantum chemical calculations. The influence of the structural alteration on the NQR parameters was modeled using GGA/RPBE. The differences in the binding pattern of ribavirin, acadesine, inosine, guanosine, and favipiravir-ribofuranosyl in the solid state and the protein-ligand complex were assessed to elucidate the differences in the binding mechanism at the molecular level due to aglycone modification. The replacement of the carbon adjacent to the ribose with nitrogen, in conjunction with the absence of oxygen at the 2-position of the ring, resulted in an increased flexibility of the RBV structure in comparison to the favipiravir-ribofuranosyl structure. The present study identified the intramolecular hydrogen bond NH···N in RBV as playing a crucial role in the formation of a quasi-five-membered ring. However, this bond was proven to be too weak to force positioning of the amide group in the ring plane. The ribofuranosyl in RBV inhibits tautomerism and freezes the conformation of the amide group. The results of the molecular dynamics simulations demonstrated that RBV and favipiravir-ribofuranosyl incorporated into the RNA primer exhibited comparable stability within the protein binding region. The titular anti-butterfly (inverted butterfly) effect is associated with the consequences of both the changes in aglycone moiety and the neighborhood alteration. Seven structure-binding strength indices and six novel quadrupolar indices defined in this study have been proven to facilitate the evaluation of the similarity of binding motifs in the solid state and protein-ligand complex. Full article

Based on Sentinel-2 multispectral image data and existing research results, the comprehensive water quality index (CWQI), NH₄⁺-N, and total phosphorus (TP) in the Weihe River and its tributaries were estimated. Furthermore, a verified model was obtained by fitting the regression using the measured and inverted data. The verified model results show that the average relative error of the CWQI is only 9.80%, the goodness of fit of NH₄⁺-N and TP concentrations is 0.62 and 0.61, respectively, and the average relative errors are 19.40% and 24.70%, respectively. The accuracy of the verified model is relatively high, and it can approximately invert the distribution of the three parameters of the Weihe River and its tributaries. In December 2023, except for the Bahe River between Puhua Town and Sanli Town in Lantian County, most of the water bodies in the Weihe River and its tributaries had good water quality. The study can provide an example of how to monitor water quality information using Sentinel-2 data in similar river basins. Full article

Generalized progressive hybrid censored mechanisms have been proposed to reduce the test duration and to save the cost spent on testing. This paper considers the problem of estimating the unknown model parameters and the reliability time functions of the new inverted Nadarajah–Haghighi (NH) distribution under generalized Type-II progressive hybrid censoring using the maximum likelihood and Bayesian estimation approaches. Utilizing the normal approximation of the frequentist estimators, the corresponding approximate confidence intervals of unknown quantities are also constructed. Using independent gamma conjugate priors under the symmetrical squared error loss, the Bayesian estimators are developed. Since the joint likelihood function is obtained in complex form, the Bayesian estimators and their associated highest posterior density intervals cannot be obtained analytically but can be evaluated via Monte Carlo Markov chain techniques. To select the optimum censoring scheme among different censoring plans, five optimality criteria are used. Finally, to explain how the proposed methodologies can be applied in real situations, two applications representing the failure times of electronic devices and deaths from the coronavirus disease 2019 epidemic in the United States of America are analyzed. Full article

Amphipathic peptides can act as antibiotics due to membrane permeabilization. KL peptides with the repetitive sequence [Lys-Leu]_n-NH₂ form amphipathic β-strands in the presence of lipid bilayers. As they are known to kill bacteria in a peculiar length-dependent manner, we suggest here several different functional models, all of which seem plausible, including a carpet mechanism, a β-barrel pore, a toroidal wormhole, and a β-helix. To resolve their genuine mechanism, the activity of KL peptides with lengths from 6–26 amino acids (plus some inverted LK analogues) was systematically tested against bacteria and erythrocytes. Vesicle leakage assays served to correlate bilayer thickness and peptide length and to examine the role of membrane curvature and putative pore diameter. KL peptides with 10–12 amino acids showed the best therapeutic potential, i.e., high antimicrobial activity and low hemolytic side effects. Mechanistically, this particular window of an optimum β-strand length around 4 nm (11 amino acids × 3.7 Å) would match the typical thickness of a lipid bilayer, implying the formation of a transmembrane pore. Solid-state ¹⁵N- and ¹⁹F-NMR structure analysis, however, showed that the KL backbone lies flat on the membrane surface under all conditions. We can thus refute any of the pore models and conclude that the KL peptides rather disrupt membranes by a carpet mechanism. The intriguing length-dependent optimum in activity can be fully explained by two counteracting effects, i.e., membrane binding versus amyloid formation. Very short KL peptides are inactive, because they are unable to bind to the lipid bilayer as flexible β-strands, whereas very long peptides are inactive due to vigorous pre-aggregation into β-sheets in solution. Full article

The Haihe River is a typical sluice-controlled river in the north of China. The construction and operation of sluice dams change the flow and other hydrological factors of rivers, which have adverse effects on water, making it difficult to study the characteristics of water quality change and water environment control in northern rivers. In recent years, remote sensing has been widely used in water quality monitoring. However, due to the low signal-to-noise ratio (SNR) and the limitation of instrument resolution, satellite remote sensing is still a challenge to inland water quality monitoring. Ground-based hyperspectral remote sensing has a high temporal-spatial resolution and can be simply fixed in the water edge to achieve real-time continuous detection. A combination of hyperspectral remote sensing devices and BP neural networks is used in the current research to invert water quality parameters. The measured values and remote sensing reflectance of eight water quality parameters (chlorophyll-a (Chl-a), phycocyanin (PC), total suspended sediments (TSS), total nitrogen (TN), total phosphorus (TP), ammonia nitrogen (NH₄-N), nitrate-nitrogen (NO₃-N), and pH) were modeled and verified. The results show that the performance R² of the training model is above 80%, and the performance R² of the verification model is above 70%. In the training model, the highest fitting degree is TN (R² = 1, RMSE = 0.0012 mg/L), and the lowest fitting degree is PC (R² = 0.87, RMSE = 0.0011 mg/L). Therefore, the application of hyperspectral remote sensing technology to water quality detection in the Haihe River is a feasible method. The model built in the hyperspectral remote sensing equipment can help decision-makers to easily understand the real-time changes of water quality parameters. Full article

This paper presents the effect of a composite poly(3,4-ethylenedioxythiophene) polystyrene sulfonate PEDOT:PSS and copper-doped nickel oxide (Cu:NiO_x) hole transport layer (HTL) on the performance of perovskite solar cells (PSCs). Thin films of Cu:NiO_x were spin-coated onto fluorine-doped tin oxide (FTO) glass substrates using a blend of nickel acetate tetrahydrate, 2-methoxyethanol and monoethanolamine (MEA) and copper acetate monohydrate. The prepared solution was stirred at 65 °C for 4 h and spin-coated onto the FTO substrates at 3000 rpm for 30 s in a nitrogen glovebox. The Cu:NiOx/FTO/glass structure was then annealed in air at 400 °C for 30 min. A mixture of PEDOT:PSS and isopropyl alcohol (IPA) (in 1:0.05 wt%) was spun onto the Cu:NiO_x/FTO/glass substrate at 4000 rpm for 60 s. The multilayer structure was annealed at 130 °C for 15 min. Subsequently, the perovskite precursor (0.95 M) of methylammonium iodide (MAI) to lead acetate trihydrate (Pb(OAc)₂·3H₂O) was spin-coated at 4000 rpm for 200 s and thermally annealed at 80 °C for 12 min. The inverted planar perovskite solar cells were then fabricated by the deposition of a photoactive layer (CH3NH3PbI3), [6,6]-phenyl C61-butyric acid methyl ester (PCBM), and a Ag electrode. The mechanical behavior of the device during the fabrication of the Cu:NiO_x HTL was modeled with finite element simulations using Abaqus/Complete Abaqus Environment CAE. The results show that incorporating Cu:NiO_x into the PSC device improves its density–voltage (J–V) behavior, giving an enhanced photoconversion efficiency (PCE) of ~12.8% from ~9.8% and ~11.5% when PEDOT:PSS-only and Cu:NiO_x-only are fabricated, respectively. The short circuit current density J_sc for the 0.1 M Cu:NiO_x and 0.2 M Cu:NiO_x-based devices increased by 18% and 9%, respectively, due to the increase in the electrical conductivity of the Cu:NiO_x which provides room for more charges to be extracted out of the absorber layer. The increases in the PCEs were due to the copper-doped nickel oxide blend with the PEDOT:PSS which enhanced the exciton density and charge transport efficiency leading to higher electrical conductivity. The results indicate that the devices with the copper-doped nickel oxide hole transport layer (HTL) are slower to degrade compared with the PEDOT:PSS-only-based HTL. The finite element analyses show that the Cu:NiO_x layer would not extensively deform the device, leading to improved stability and enhanced performance. The implications of the results are discussed for the design of low-temperature solution-processed PSCs with copper-doped nickel oxide composite HTLs. Full article

This research utilizes the environmental Kuznets curve to demonstrate the interrelationship between economic growth, industrial structure, and water quality of the Xiangjiang river basin in China by employing spatial panel data models. First, it obtains two variables (namely, COD_Mn, which represents the chemical oxygen demand of using KMnO₄ as chemical oxidant, and NH₃-N, which represents the ammonia nitrogen content index of wastewater) by pretreating the data of 42 environmental monitoring stations in the Xiangjiang river basin from 2005 to 2015. Afterward, Moran’s I index is adopted to analyze the spatial autocorrelation of COD_Mn and NH₃-N concentration. Then, a comparative analysis of the nonspatial panel model and spatial panel model is conducted. Finally, this research estimates the intermediate effect of the industrial structure of the Xiangjiang river basin in China. The results show that spatial autocorrelation exists in pollutant concentration and the relationship between economic growth and pollutant concentration shapes as an inverted-N trajectory. Moreover, the turn points of the environmental Kuznets curve for COD_Mn are RMB 83,001 and RMB 108,583 per capita GDP. In contrast, the turn points for NH₃-N are RMB 50,980 and RMB 188,931 per capita GDP. Additionally, the environmental Kuznets curve for COD_Mn can be explained by industrial structure adjustment, while that for NH₃-N cannot. As a consequence, the research suggests that the effect of various pollutants should be taken into account while making industrial policies. Full article