Preload-Induced Switchable Adhesion.

Animals with robust attachment abilities commonly exhibit stable attachment and convenient detachment. However, achieving an efficient attachment-detachment function in bioinspired adhesives is challenging owing to the complexity and delay of actuators. In this study, a class of multilayer adhesives (MAs) comprising backing, middle, and bottom layers is proposed to realize rapid switching by only adjusting the preload. At low preload, the MAs maintain intimate contact with the substrate. By contrast, a sufficiently large preload results in significant deformation of the middle layer, causing underside buckling and reducing adhesion. By optimizing the structural parameters of the MAs, a high switching ratio (up to 136×) can be achieved under different preloads. Furthermore, the design of the MAs incorporates a film-terminated structure, which prevents the embedding of dirt particles, simplifies cleaning, and maintains the separation and uprightness of the microstructures. Consequently, the MAs demonstrate practical potential for simple and efficient transportation applications, as they achieve switchable adhesion through their structure, exhibiting a high switching ratio and fast switching.

Solubilization of drugs using beta-cyclodextrin: Experimental data and modeling.

Many drug candidates fail to complete the entire drug development process because of poor physicochemical properties. Solubility is an important physicochemical property which plays a vital role in various stages of drug discovery and development. Several methods have been proposed to enhance the solubility of drugs, and complex formation with cyclodextrins is among them. Beta-cyclodextrin (ßCD) is a common excipient for solubilization of drugs. The aim of this study is to develop the mechanistic QSPR models to predict the solubility enhancement of a drug in the presence of ßCD. In this study, the solubility enhancement of some drugs in the presence of 10mM ßCD at 25°C was experimentally determined or collected from the literature. Two different models to predict the solubilization by ßCD were developed by binary logistic regression using structural properties of drugs with more than 80% accuracy. Polar surface area and excess molar refraction are the main parameters for estimating solubilization by ßCD. Moreover, other descriptors related to hydrophobicity and the capability of hydrogen bonding formation of molecules could improve the accuracy of the established models.

Unique morphological architecture of the hamstring muscles and its functional relevance revealed by analysis of isolated muscle specimens and quantification of structural parameters.

The structural and functional differences of individual hamstrings have not been sufficiently evaluated. This study aimed to clarify the morphological architecture of the hamstrings including the superficial tendons in detail using isolated muscle specimens, together with quantification of structural parameters of the muscle. Sixteen lower limbs of human cadavers were used in this study. The semimembranosus (SM), semitendinosus (ST), biceps femoris long head (BFlh), and biceps femoris short head (BFsh) were dissected from cadavers to prepare isolated muscle specimens. Structural parameters, including muscle volume, muscle length, fiber length, sarcomere length, pennation angle, and physiological cross-sectional area (PCSA) were measured. In addition, the proximal and distal attachment areas of the muscle fibers were measured, and the proximal/distal area ratio was calculated. The SM, ST, and BFlh were spindle-shaped with the superficial origin and insertion tendons on the muscle surface, and the BFsh was quadrate with direct attachment to the skeleton and BFlh tendon. The muscle architecture was pennate in the four muscles. The four hamstrings possessed either of two types of structural parameters, one with shorter fiber length and larger PCSA, as in the SM and BFlh, and the other with longer fiber length and smaller PCSA, as in the ST and BFsh. Sarcomere length was unique in each of the four hamstrings, and thus the fiber length was suitably normalized using the average sarcomere length for each, instead of uniform length of 2.7 µm. The proximal/distal area ratio was even in the SM, large in the ST, and small in the BFsh and BFlh. This study clarified that the superficial origin and insertion tendons are critical determinants of the unique internal structure and structural parameters representing the functional properties of the hamstring muscles.

Study on the Occurrence Difference of Functional Groups in Coals with Different Metamorphic Degrees.

In order to quantitatively study the difference in occurrence content of functional groups in coals with different metamorphic degrees, the samples of long flame coal, coking coal, and anthracite of three different coal ranks were characterized by FTIR and the relative content of various functional groups in different coal ranks was obtained. The semi-quantitative structural parameters were calculated, and the evolution law of the chemical structure of the coal body was given. The results show that with the increase in the metamorphic degree, the substitution degree of hydrogen atoms on the benzene ring in the aromatic group increases with the increase in the vitrinite reflectance. With the increase in coal rank, the content of phenolic hydroxyl, carboxyl, carbonyl, and other active oxygen-containing groups gradually decreased, and the content of ether bonds gradually increased. Methyl content increased rapidly first and then increased slowly, methylene content increased slowly first and then decreased rapidly, and methylene content decreased first and then increased. With the increase in vitrinite reflectance, the OH-π hydrogen bond gradually increases, the content of hydroxyl self-association hydrogen bond first increases and then decreases, the oxygen-hydrogen bond of hydroxyl ether gradually increases, and the ring hydrogen bond first significantly decreases and then slowly increases. The content of the OH-N hydrogen bond is in direct proportion to the content of nitrogen in coal molecules. It can be seen from the semi-quantitative structural parameters that with the increase in coal rank, the aromatic carbon ratio fa, aromatic degree AR and condensation degree DOC increase gradually. With the increase in coal rank, A(CH2)/A(CH3) first decreases and then increases, hydrocarbon generation potential 'A' first increases and then decreases, maturity 'C' first decreases rapidly and then decreases slowly, and factor D gradually decreases. This paper is valuable for analyzing the occurrence form of functional groups in different coal ranks and clarifying the evolution process of structure in China.

Host-Guest Interactions of Zirconium-Based Metal-Organic Framework with Ionic Liquid.

A metal-organic framework (MOF) is a three-dimensional crystalline compound made from organic ligands and metals. The cross-linkage between organic ligands and metals creates a network of coordination polymers containing adjustable voids with a high total surface area. This special feature of MOF made it possible to form a host-guest interaction with small molecules, such as ionic liquid (IL), which can alter the phase behavior and improve the performance in battery applications. The molecular interactions of MOF and IL are, however, hard to understand due to the limited number of computational studies. In this study, the structural parameters of a zirconium-based metal-organic framework (UiO-66) and 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, [EMIM][TFSI] were investigated via a combined experimental and computational approach using the linker model approach. When IL was loaded, the bond length and bond angle of organic linkers were distorted due to the increased electron density surrounding the framework. The increase in molecular orbital energy after confining IL stabilized the structure of this hybrid system. The molecular interactions study revealed that the combination of UiO-66 and [EMIM][TFSI] could be a promising candidate as an electrolyte material in an energy storage system.

Individual Tree Structural Parameter Extraction and Volume Table Creation Based on Near-Field LiDAR Data: A Case Study in a Subtropical Planted Forest.

Individual tree structural parameters are vital for precision silviculture in planted forests. This study used near-field LiDAR (light detection and ranging) data (i.e., unmanned aerial vehicle laser scanning (ULS) and ground backpack laser scanning (BLS)) to extract individual tree structural parameters and fit volume models in subtropical planted forests in southeastern China. To do this, firstly, the tree height was acquired from ULS data and the diameter at breast height (DBH) was acquired from BLS data by using individual tree segmentation algorithms. Secondly, point clouds of the complete forest canopy were obtained through the combination of ULS and BLS data. Finally, five tree taper models were fitted using the LiDAR-extracted structural parameters of each tree, and then the optimal taper model was selected. Moreover, standard volume models were used to calculate the stand volume; then, standing timber volume tables were created for dawn redwood and poplar. The extraction of individual tree structural parameters exhibited good performance. The volume model had a good performance in calculating the standing volume for dawn redwood and poplar. Our results demonstrate that near-field LiDAR has a strong capability of extracting tree structural parameters and creating volume tables for subtropical planted forests.

Characterization of Structural Bone Properties through Portable Single-Sided NMR Devices: State of the Art and Future Perspectives.

Nuclear Magnetic Resonance (NMR) is a well-suited methodology to study bone composition and structural properties. This is because the NMR parameters, such as the T2 relaxation time, are sensitive to the chemical and physical environment of the 1H nuclei. Although magnetic resonance imaging (MRI) allows bone structure assessment in vivo, its cost limits the suitability of conventional MRI for routine bone screening. With difficulty accessing clinically suitable exams, the diagnosis of bone diseases, such as osteoporosis, and the associated fracture risk estimation is based on the assessment of bone mineral density (BMD), obtained by the dual-energy X-ray absorptiometry (DXA). However, integrating the information about the structure of the bone with the bone mineral density has been shown to improve fracture risk estimation related to osteoporosis. Portable NMR, based on low-field single-sided NMR devices, is a promising and appealing approach to assess NMR properties of biological tissues with the aim of medical applications. Since these scanners detect the signal from a sensitive volume external to the magnet, they can be used to perform NMR measurement without the need to fit a sample inside a bore of a magnet, allowing, in principle, in vivo application. Techniques based on NMR single-sided devices have the potential to provide a high impact on the clinical routine because of low purchasing and running costs and low maintenance of such scanners. In this review, the development of new methodologies to investigate structural properties of trabecular bone exploiting single-sided NMR devices is reviewed, and current limitations and future perspectives are discussed.

Electrochemical modeling of microbial fuel cells performance at different operating and structural conditions.

Organic matters are directly converted to electricity by microorganisms in microbial fuel cells (MFC). Modeling the performance of MFC sheds light on the behavior of MFC in various operational conditions (e.g. pH and temperature). In the present research, three voltage losses were considered for modeling of the MFC polarization curve. The current research is composed of two parts. In the first part, the polarization curves of various MFCs with different substrates (synthetic wastewater or industrial wastewaters) were reproduced by our model, and model parameters were obtained using experimental data and genetic algorithm optimization. In this part, the electrical performance of 26 systems (12 systems with synthetic wastewater and 14 systems with industrial wastewaters) were modeled with average relative error (ARE) of 17% and a coefficient of determination of 0.9. In the second part, the influence of temperature, pH and hydraulic retention time on the electrical performance of MFC were studied. In this part, parameters were estimated by conventional (estimation of model parameters in each point), and a novel method (estimation of model parameters as a function of operating parameters). It was shown that using second tuning method, the number of estimated parameters decreased, while the error of the model remained at an acceptable level.

[Structure-activity relationship of coptis alkaloid bitterness inhibited by mPEG-PLLA].

Inhibition of bitterness is a significant measure to improve the compliance and clinical efficacy of traditional Chinese medicine(TCM) decoction. According to the characteristics of TCM decoction, such as high dispersion of bitterness components, multi-component bitterness superposition and strong instantaneous stimulation, the research group put forward a new strategy to inhibit bitterness in the early stage based on the self-assembly characteristics of amphiphilic substances in aqueous solution, in order to reduce the distribution of bitterness components in real solution and achieve the purpose of bitter-masking. It was found that the bitter-masking effect of amphiphilic substances was different on the bitter compounds of various structures. Therefore, it was speculated that there might be a certain relationship between the bitter inhibition effect and the substrate structure. In this paper, the interaction between mPEG-PLLA and five bitter alkaloids(bamatine, jatrorrhizine, berberine, epiberberine and coptisine) in Coptidis Rhizoma was studied to explore the effect of substrate structure on the inhibition of bitterness. The sensory test of volunteers was used to determine the bitter-masking effect of mPEG-PLLA on the decoction of Coptidis Rhizoma and its main bitter alkaloids. The molecular docking and molecular force field were applied to locate the bitter groups and the bitter-masking parts. The relationship between the bitter strength and the structure was analyzed by the surface electrostatic potential of the bitter alkaloids, and the correlation between the bitter-masking effect and the structural parameters of the bitter components was explored by factor analysis, so as to clarify the structure-activity relationship of mPEG-PLLA in masking the bitterness of coptis alkaloids. It was found that mPEG-PLLA had significant taste masking effect on the decoction of Coptidis Rhizoma and five alkaloids. The masking effect was obviously related to the structure of different alkaloids: the effect increased with the increase of the number of hydrogen donors, rotatable bonds, molecular weight, and hydrophobicity, and decreased with the increase of surface electrostatic potential, electrophilicity and binding energy with bitter receptors. In this study, the influence of alkaloid structure of Coptidis Rhizoma on the butter-masking effect of mPEG-PLLA was preliminarily elucidated, providing a scientific basis for better exerting the bitter-masking effect of amphiphilic block copolymers.

Abnormal change of paravertebral muscle in adult degenerative scoliosis and its association with bony structural parameters.

PURPOSE: While many studies have explored the association between paravertebral muscle (PVM) change and low back pain/lumbar spinal stenosis, little is known about PVM change in adult degenerative scoliosis (ADS). The present study explored the PVM change in ADS and investigated its association with bony structural parameters. METHODS: We evaluated 78 patients in ADS without radiculopathy (ADS group) and 65 healthy persons without degenerative lumbar diseases (control group). Percentage of fat infiltration area (%FIA) of multifidus muscle at L1 to S1 disk level was measured by MRI, using ImageJ software. Lumbar scoliosis Cobb's angle, lumbar lordotic angle, lateral vertebral translation, and apical vertebral rotation were recorded in ADS group, and relationship between PVM change and these factors was analyzed. RESULTS: In the control group, the mean %FIA of multifidus muscle was not significantly different between the bilateral sides at all levels (P > 0.05). In the ADS group, the mean %FIA was significantly higher on the concave side than the convex side at all levels (P < 0.05). Asymmetric degree of multifidus muscle change was 8.55% ± 4.91%, which was positively correlated with lumbar scoliosis Cobb's angle, lateral vertebral translation, and apical vertebral rotation (0 < r < 1, P < 0.05), but negatively weak-correlated with lumbar lordotic angle (- 1 < r < 0, P < 0.05). CONCLUSIONS: Asymmetric PVM change in ADS is more often seen on the concave side, which is positive to evaluate the progression of scoliosis. Its asymmetric degree increases with progression of lumbar scoliosis Cobb's angle and decreased lumbar lordotic angle. Apical vertebral rotation and lateral vertebral translation can aggravate the asymmetric degree.

Structural Parameters Optimization of Elastic Cell in a Near-Bit Drilling Engineering Parameters Measurement Sub.

The downhole engineering parameters measurement sub is a key component of the rotary steerable drilling system. To enable a measurement sub to serve reliably under downhole complex conditions, the structural parameters optimization of its key but weak elastic cell is systematically studied. First, the multiple relations among measurement sensitivities, structural stiffnesses, and strength during structural parameters design are summarized. Second, the selection of the structural parameters of the elastic cell is characterized as a multi-objective optimization model, which is solved using the non-dominated sorting genetic algorithm II (NSGA-II). Furthermore, the finite element method (FEM) is used to verify the measurement performance and static strength of the proposed structure. Finally, transient dynamics analysis is applied to investigate the dynamic strength of the designed structure. The results show that the proposed parameters optimization strategy can quickly obtain the database for the structural parameters design of an elastic cell. The static analysis results based on the FEM further verify the effectiveness of the proposed method. Transient dynamic analysis also reveals the relative rigor of the proposed methodology framework to some extent. This work has practical significance for improving the drilling efficiency and reducing drilling risks. In addition, this proposed methodology has good extensibility.

Partial Consistency with Sparse Incidental Parameters.

Penalized estimation principle is fundamental to high-dimensional problems. In the literature, it has been extensively and successfully applied to various models with only structural parameters. As a contrast, in this paper, we first apply this penalization principle to a linear regression model with a finite-dimensional vector of structural parameters and a high-dimensional vector of sparse incidental parameters. For the estimators of the structural parameters, we derive their consistency and asymptotic normality, which reveals an oracle property. However, the penalized estimators for the incidental parameters possess only partial selection consistency but not consistency. This is an interesting partial consistency phenomenon: the structural parameters are consistently estimated while the incidental ones cannot. For the structural parameters, also considered is an alternative two-step penalized estimator, which has fewer possible asymptotic distributions and thus is more suitable for statistical inferences. We further extend the methods and results to the case where the dimension of the structural parameter vector diverges with but slower than the sample size. A data-driven approach for selecting a penalty regularization parameter is provided. The finite-sample performance of the penalized estimators for the structural parameters is evaluated by simulations and a real data set is analyzed.

Evaluation of the Molecular Structural Parameters of Normal Rice Starch and Their Relationships with Its Thermal and Digestion Properties.

The molecular structural parameters of six normal rice starches with different amylose contents were investigated through their iodine absorption spectra and gel permeation chromatography of fully branched and debranched starches. The thermal and digestion properties of starches were also determined and their relationships with molecular structural parameters were analyzed. Results showed that the molecular structural parameters of maximum absorption wavelength, blue value (BV), optical density 620 nm/550 nm (OD 620/550), amylose, intermediate component, and amylopectin, including its short branch-chains, long branch-chains, and branching degree, had high correlation in different determining methods. The intermediate component of starch was significantly positively related to amylose and negatively related to amylopectin, and the amylopectin branching degree was significantly positively related to amylopectin content and negatively related to amylose content. The gelatinization temperatures and enthalpy of native starch were significantly positively related to BV, OD 620/550, and amylose content and negatively related to amylopectin short branch-chains. The gelatinization temperatures and enthalpy of retrograded starch were significantly negatively related to amylopectin branching degree. The digestions of gelatinized and retrograded starches were significantly negatively related to the BV, OD 620/550, amylose, and intermediate component and positively related to amylopectin and its short branch-chains and branching degree.

Vanadium K-edge XANES in vanadium-bearing model compounds: a full multiple scattering study.

A systematic study is presented on a set of vanadium-bearing model compounds, representative of the most common V coordination geometries and oxidation states, analysed by means of vanadium K-edge X-ray absorption near-edge spectroscopy calculations in the full multiple scattering (FMS) framework. Analysis and calibration of the free parameters of the theory under the muffin-tin approximation (muffin-tin overlap and interstitial potential) have been carried out by fitting the experimental spectra using the MXAN program. The analysis shows a correlation of the fit parameters with the V coordination geometry and oxidation state. By making use of this correlation it is possible to approach the study of unknown V-bearing compounds with useful preliminary information.

Structural Parameters Calibration for Binocular Stereo Vision Sensors Using a Double-Sphere Target.

Structural parameter calibration for the binocular stereo vision sensor (BSVS) is an important guarantee for high-precision measurements. We propose a method to calibrate the structural parameters of BSVS based on a double-sphere target. The target, consisting of two identical spheres with a known fixed distance, is freely placed in different positions and orientations. Any three non-collinear sphere centres determine a spatial plane whose normal vector under the two camera-coordinate-frames is obtained by means of an intermediate parallel plane calculated by the image points of sphere centres and the depth-scale factors. Hence, the rotation matrix R is solved. The translation vector T is determined using a linear method derived from the epipolar geometry. Furthermore, R and T are refined by nonlinear optimization. We also provide theoretical analysis on the error propagation related to the positional deviation of the sphere image and an approach to mitigate its effect. Computer simulations are conducted to test the performance of the proposed method with respect to the image noise level, target placement times and the depth-scale factor. Experimental results on real data show that the accuracy of measurement is higher than 0.9‰, with a distance of 800 mm and a view field of 250 × 200 mm².

Slim Tree-Cut Width.

Tree-cut width is a parameter that has been introduced as an attempt to obtain an analogue of treewidth for edge cuts. Unfortunately, in spite of its desirable structural properties, it turned out that tree-cut width falls short as an edge-cut based alternative to treewidth in algorithmic aspects. This has led to the very recent introduction of a simple edge-based parameter called edge-cut width [WG 2022], which has precisely the algorithmic applications one would expect from an analogue of treewidth for edge cuts, but does not have the desired structural properties. In this paper, we study a variant of tree-cut width obtained by changing the threshold for so-called thin nodes in tree-cut decompositions from 2 to 1. We show that this "slim tree-cut width" satisfies all the requirements of an edge-cut based analogue of treewidth, both structural and algorithmic, while being less restrictive than edge-cut width. Our results also include an alternative characterization of slim tree-cut width via an easy-to-use spanning-tree decomposition akin to the one used for edge-cut width, a characterization of slim tree-cut width in terms of forbidden immersions as well as approximation algorithm for computing the parameter.

An advanced three-dimensional phenotypic measurement approach for extracting Ginkgo root structural parameters based on terrestrial laser scanning.

The phenotyping of plant roots is essential for improving plant productivity and adaptation. However, traditional techniques for assembling root phenotyping information are limited and often labor-intensive, especially for woody plants. In this study, an advanced approach called accurate and detailed quantitative structure model-based (AdQSM-based) root phenotypic measurement (ARPM) was developed to automatically extract phenotypes from Ginkgo tree root systems. The approach involves three-dimensional (3D) reconstruction of the point cloud obtained from terrestrial laser scanning (TLS) to extract key phenotypic parameters, including root diameter (RD), length, surface area, and volume. To evaluate the proposed method, two approaches [minimum spanning tree (MST)-based and triangulated irregular network (TIN)-based] were used to reconstruct the Ginkgo root systems from point clouds, and the number of lateral roots along with RD were extracted and compared with traditional methods. The results indicated that the RD extracted directly from point clouds [coefficient of determination (R 2) = 0.99, root-mean-square error (RMSE) = 0.41 cm] outperformed the results of 3D models (MST-based: R 2 = 0.71, RMSE = 2.20 cm; TIN-based: R 2 = 0.54, RMSE = 2.80 cm). Additionally, the MST-based model (F1 = 0.81) outperformed the TIN-based model (F1 = 0.80) in detecting the number of first-order and second-order lateral roots. Each phenotyping trait fluctuated with a different cloud parameter (CP), and the CP value of 0.002 (r = 0.94, p < 0.01) was found to be advantageous for better extraction of structural phenotypes. This study has helped with the extraction and quantitative analysis of root phenotypes and enhanced our understanding of the relationship between architectural parameters and corresponding physiological functions of tree roots.

Anisotropy of Electrical and Thermal Conductivity in High-Density Graphite Foils.

Flexible graphite foils with varying thicknesses (S = 282 ± 5 µm, M = 494 ± 7 µm, L = 746 ± 8 µm) and an initial density of 0.70 g/cm3 were obtained using the nitrate method. The specific electrical and thermal conductivity of these foils were investigated. As the density increased from 0.70 g/cm3 to 1.75 g/cm3, the specific electrical conductivity increased from 69 to 192 kS/m and the thermal conductivity increased from 109 to 326 W/(m·K) due to the rolling of graphite foils. The study showed that conductivity and anisotropy depend on the shape, orientation, and contact area of thermally expanded graphite (TEG) mesoparticles (mesostructural factor), and the crystal structure of nanocrystallites (nanostructural factor). A proposed mesostructural model explained these increases, with denser foils showing elongated, narrowed TEG particles and larger contact areas, confirmed by electron microscopy results. For graphite foils 200 and 750 µm thick, increased density led to a larger coherent scattering region, likely due to the rotation of graphite mesoparticles under mechanical action, while thinner foils (<200 µm) with densities > 1.7 g/cm3 showed increased plastic deformation, indicated by a sharp reduction in the coherent scattering region size. This was also evident from the decrease in misorientation angles with increasing density. Rolling reduced nanocrystallite misorientation angles along the rolling direction compared to the transverse direction (TD) (for 1.75 g/cm3 density ΔMA = 1.2° (S), 2.6° (M), and 2.4° (L)), explaining the observed anisotropy in the electrical and mechanical properties of the rolled graphite foils. X-ray analysis confirmed the preferred nanocrystallite orientation and anisotropy coefficients (A) using Kearns parameters, which aligned well with experimental measurements (for L series foils calculated as: A0.70 = 1.05, A1.30 = 1.10, and A1.75 = 1.16). These calculated values corresponded well with the experimental measurements of specific electrical conductivity, where the anisotropy coefficient changed from 1.00 to 1.16 and mechanical properties varied from 0.98 to 1.13.

Characteristic of Paraspinal Muscle Change in Coronal Sub-type of Degenerative Lumbar Scoliosis and its Potential Clinical Significance.

OBJECTIVE: Clarifying paraspinal muscle (PM) change in degenerative lumbar scoliosis (DLS) is positive to evaluate the progression of scoliosis. This research compares the characteristic of PM change among different coronal sub-types of DLS and explores its potential clinical significance. METHODS: A total of 84 DLS patients between June 2019 to December 2021 were retrospectively analyzed. Patients were classified into three types based on the coronal balance distance (CBD): Type A, CBD <3 cm; Type B: C7 Plumb Line (C7PL) shifted to the concave side of the curve, and CBD >3 cm; Type C: C7PL shifted to the convex side of the curve, and CBD >3 cm. Fat infiltration rates in the multifidus (MS) and erector spinae (ES) at the apex of the main and fractional curves, and spinopelvic parameters were analyzed statistically. Pearson's or Spearman's correlation was applied to analyze the correlation between asymmetric degree of PM change and these parameters in three types. RESULTS: There were 62 cases with coronal sub-Type A, 6 cases with Type B, and 16 cases with Type C. Patients in Type B and C demonstrated higher fat infiltration in MS on the concave side of both the main and fractional curves when compared to those in Type A. The asymmetric degree of ES change was positively correlated with CBD at the apex of the main curve in Type B and at the apex of the fractional curve in Type C respectively, and that of MS was positively correlated with apical vertebral rotation, while negatively strong-correlated with pelvic incidence and sacral slope in Type C. CONCLUSION: PM fatty infiltration presented difference among varied coronal sub-types of DLS patients. The CBD in Type B and C patients was correlated with the asymmetric degree of ES change.

Investigation of substituent effects on the electronic structure and antiviral activity of favipiravir derivatives for Covid-19 treatment using DFT and molecular docking.

In this study, Density-functional theory/Time-dependent density-functional theory (DFT/TDDFT) and Molecular docking method was used to investigate the effect of methyl acetate, tetrahydrofuran and cyanobenzylidene substituents on the electronic structure and antiviral activity of favipiravir for treating COVID-19. The DFT and TDDFT computations were employed using the Gaussian 09 software package. The values were calculated using the 6-311++G(d, p) basis set and the hybrid B3LYP functional method. Autodock vina software was used for simulations to better predictions and to validate the modified compounds' binding affinities and poses. Results of the study indicate that compounds 1 to 6 all displayed a planar structure, where the pyrazine ring, carboxamide, hydroxyl groups, and other substituents are all situated within the same plane. In addition, the energy gaps (Egap) of these six compounds (Cpd 1, 2, 3, 4, 5, and 6) were compared. The significant dipole moment and binding affinity achieved implies a particular orientation for binding within the target protein, signaling the anticipated strength of the binding interaction. In all six compounds, the electrophilic domain is situated in the vicinity of the amine functional group within the carboxamide compound, whereas the nucleophilic domain encompasses both the carbonyl and hydroxyl groups. The most negatively charged sites are susceptible to electrophilic interactions. In conclusion, compounds 5 and 6 exhibit a high binding affinity of the target protein, while compound 6 has a high energy gap, which could enhance its antiviral activity against the COVID-19 virus.