Three-dimensional Relationship Research Articles

Navigating Complexity

Anomalous pulmonary venous connections represent a heterogeneous group of congenital heart diseases in which a part or all of the pulmonary veins drains into the right atrium instead of draining into the left atrium. pulmonary veinous anomalies can manifest as partial or total anomalous drainage due to the abnormal embryological development. Multidetector-CT angiography, with its multiplanar reformatting and volume rendering techniques, precisely offers the information about the three-dimensional anatomy and spatial relationships of the cardiovascular structures. Clinical features of anomalous pulmonary venous connections may be silent or have variable features like neonatal cyanosis, volume overload, and pulmonary arterial hypertension due to the left-to-right shunt, which are often associated with other congenital cardiac disease , so that accurate diagnosis is essential for treatment planning

Network analysis of three-dimensional hard-soft tissue relationships in the lower 1/3 of the face: skeletal Class I-normodivergent malocclusion versus Class II-hyperdivergent malocclusion

BackgroundThe determining effect of facial hard tissues on soft tissue morphology in orthodontic patients has yet to be explained. The aim of this study was to clarify the hard-soft tissue relationships of the lower 1/3 of the face in skeletal Class II-hyperdivergent patients compared with those in Class I-normodivergent patients using network analysis.MethodsFifty-two adult patients (42 females, 10 males; age, 26.58 ± 5.80 years) were divided into two groups: Group 1, 25 subjects, skeletal Class I normodivergent pattern with straight profile; Group 2, 27 subjects, skeletal Class II hyperdivergent pattern with convex profile. Pretreatment cone-beam computed tomography and three-dimensional facial scans were taken and superimposed, on which landmarks were identified manually, and their coordinate values were used for network analysis.Results(1) In sagittal direction, Group 2 correlations were generally weaker than Group 1. In both the vertical and sagittal directions of Group 1, the most influential hard tissue landmarks to soft tissues were located between the level of cemento-enamel junction of upper teeth and root apex of lower teeth. In Group 2, the hard tissue landmarks with the greatest influence in vertical direction were distributed more forward and downward than in Group 1. (2) In Group 1, all the correlations for vertical-hard tissue to sagittal-soft tissue position and sagittal-hard tissue to vertical-soft tissue position were positive. However, Group 2 correlations between vertical-hard tissue and sagittal-soft tissue positions were mostly negative. Between sagittal-hard tissue and vertical-soft tissue positions, Group 2 correlations were negative for mandible, and were positive for maxilla and teeth.ConclusionCompared with Class I normodivergent patients with straight profile, Class II hyperdivergent patients with convex profile had more variations in soft tissue morphology in sagittal direction. In vertical direction, the most relevant hard tissue landmarks on which soft tissue predictions should be based were distributed more forward and downward in Class II hyperdivergent patients with convex profile. Class II hyperdivergent pattern with convex profile was an imbalanced phenotype concerning sagittal and vertical positions of maxillofacial hard and soft tissues.

Comparative study on three-dimensional versus two-dimensional imaging using a computer-assisted surgery system for preoperative planning in pediatric middle hepatic tumors

BackgroudThe study objective was to compare three-dimensional and two-dimensional imaging using computer-assisted systems (CASs) in clinical guidance for preoperative surgical planning for middle hepatic tumors in children.MethodsA retrospective analysis was performed on 23 children who underwent surgery for middle hepatic tumors in our hospital from January 2016 to June 2022. The surgical resection plan was formulated by the operator team using two-dimensional CT images before the operation. Then, the same qualified surgeons conducted an in-depth analysis and formulated the surgical resection scheme for the same pediatric patient using three-dimensional imaging of the middle hepatic tumor. The feasibility of the two schemes was compared and analyzed.ResultAll the tumors were successfully removed according to the preoperative method developed using three-dimensional imaging. The postoperative short-term follow-up revealed that all patients were doing well. Preoperative plans were revised in 9 cases after evaluating the three-dimensional images due to the disparity between the original plans and the three-dimensional relationship between the tumor and blood vessels, vascular variation, and the volume of remnant liver.ConclusionsThree-dimensional imaging with a computer-assisted surgery system is superior to two-dimensional imaging in the preoperative planning of pediatric hepatoblastoma.

A cross-temporal multimodal fusion system based on deep learning for orthodontic monitoring

IntroductionIn the treatment of malocclusion, continuous monitoring of the three-dimensional relationship between dental roots and the surrounding alveolar bone is essential for preventing complications from orthodontic procedures. Cone-beam computed tomography (CBCT) provides detailed root and bone data, but its high radiation dose limits its frequent use, consequently necessitating an alternative for ongoing monitoring. ObjectivesWe aimed to develop a deep learning-based cross-temporal multimodal image fusion system for acquiring root and jawbone information without additional radiation, enhancing the ability of orthodontists to monitor risk. MethodsUtilizing CBCT and intraoral scans (IOSs) as cross-temporal modalities, we integrated deep learning with multimodal fusion technologies to develop a system that includes a CBCT segmentation model for teeth and jawbones. This model incorporates a dynamic kernel prior model, resolution restoration, and an IOS segmentation network optimized for dense point clouds. Additionally, a coarse-to-fine registration module was developed. This system facilitates the integration of IOS and CBCT images across varying spatial and temporal dimensions, enabling the comprehensive reconstruction of root and jawbone information throughout the orthodontic treatment process. ResultsThe experimental results demonstrate that our system not only maintains the original high resolution but also delivers outstanding segmentation performance on external testing datasets for CBCT and IOSs. CBCT achieved Dice coefficients of 94.1 % and 94.4 % for teeth and jawbones, respectively, and it achieved a Dice coefficient of 91.7 % for the IOSs. Additionally, in the context of real-world registration processes, the system achieved an average distance error (ADE) of 0.43 mm for teeth and 0.52 mm for jawbones, significantly reducing the processing time. ConclusionWe developed the first deep learning-based cross-temporal multimodal fusion system, addressing the critical challenge of continuous risk monitoring in orthodontic treatments without additional radiation exposure. We hope that this study will catalyze transformative advancements in risk management strategies and treatment modalities, fundamentally reshaping the landscape of future orthodontic practice.

The Three-Dimensional Relationship of the Axes of the Capitate and Third Metacarpal

We quantified the morphology and angulation of the third metacarpal (MC3) relative to the capitate using three-dimensional computed tomography data to inform surgical procedures such as total wrist arthroplasty and wrist arthrodesis. Specifically, we report the three-dimensional location of the intersections of the long axis of MC3 axis with the capitate cortical surface, the sagittal and coronal angles between the MC3 and capitate axes, and the MC3 shaft angle in the sagittal plane. We tested the hypothesis that these metrics did not differ between women and men. Three-dimensional bone models of the capitate and MC3 were analyzed in 130 subjects (61M and 69F). Long axes of the MC3 and capitate were computed. The intersection of the metacarpal long axis with the cortical surface of the capitate, the angle between the metacarpal-capitate axes, and metacarpal shaft angle were calculated and compared between men and women. The long axis of the MC3 intersected the capitate at two locations on the outer cortical surface of the capitate. The proximal intersection was located near the midportion of the capitate, whereas the distal intersection was typically located within the capitate-MC3 articulation. The angle between the axes of the capitate and MC3 in the sagittal plane was a mean of 15°, ranging from 5° to 23°. The mean sagittal MC3 shaft angle was 166° and ranged from 158° to 173°.There were only subtle differences in these metrics between the sexes. The long axis of the MC3 penetrates the dorsal surface of the capitate about its midportion, but there is notable variation in this location as well as in the angular relationships. Three-dimensional measurements of the relationships between the third metacarpal and the capitate may serve as an important reference for the placement of intramedullary wires, plates, devices, and prosthetics.

3D-QSAR, Scaffold Hopping, Virtual Screening, and Molecular Dynamics Simulations of Pyridin-2-one as mIDH1 Inhibitors.

Isocitrate dehydrogenase 1 (IDH1) is a necessary enzyme for cellular respiration in the tricarboxylic acid cycle. Mutant isocitrate dehydrogenase 1 (mIDH1) has been detected overexpressed in a variety of cancers. mIDH1 inhibitor ivosidenib (AG-120) was only approved by the Food and Drug Administration (FDA) for marketing, nevertheless, a range of resistance has been frequently reported. In this study, several mIDH1 inhibitors with the common backbone pyridin-2-one were explored using the three-dimensional structure-activity relationship (3D-QSAR), scaffold hopping, absorption, distribution, metabolism, excretion (ADME) prediction, and molecular dynamics (MD) simulations. Comparative molecular field analysis (CoMFA, R2 = 0.980, Q2 = 0.765) and comparative molecular similarity index analysis (CoMSIA, R2 = 0.997, Q2 = 0.770) were used to build 3D-QSAR models, which yielded notably decent predictive ability. A series of novel structures was designed through scaffold hopping. The predicted pIC50 values of C3, C6, and C9 were higher in the model of 3D-QSAR. Additionally, MD simulations culminated in the identification of potent mIDH1 inhibitors, exhibiting strong binding interactions, while the analyzed parameters were free energy landscape (FEL), radius of gyration (Rg), solvent accessible surface area (SASA), and polar surface area (PSA). Binding free energy demonstrated that C2 exhibited the highest binding free energy with IDH1, which was -93.25 ± 5.20 kcal/mol. This research offers theoretical guidance for the rational design of novel mIDH1 inhibitors.

Lanthanide metal-organic frameworks as ratiometric fluorescent probes for real-time monitoring of PFOA photocatalytic degradation process

The assessment of perfluorooctanoic acid (PFOA) photocatalytic degradation usually involves tedious pre-treatment and sophisticated instrumentation, making it impractical to evaluate the degradation process in real-time. Herein, we synthesized a series of lanthanide metal-organic frameworks (Ln-MOFs) with outstanding fluorescent sensing properties and applied them as luminescent probes in the photocatalytic degradation reaction of PFOA for real-time evaluation. As the catalytic reaction proceeds, the fluorescence color changes significantly from green to orange-red due to the different interaction mechanisms between the electron-deficient PFOA and smaller radius F− with the ratiometric fluorescent probe MOF-76 (Tb: Eu = 29:1). The limit of detection (LOD) was calculated to be 0.0127 mM for PFOA and 0.00746 mM for F−. In addition, the conversion rate of the catalytic reaction can be read directly based on the chromaticity value by establishing a three-dimensional relationship graph of G/R value-conversion rate-time (G/R indicates the ratio between green and red luminance values in the image.), allowing for real-time and rapid tracking of the PFOA degradation. The recoveries of PFOA and F− in the actual water samples were 99.3–102.7% (RSD = 2.2–4.4%) and 100.7–105.3% (RSD = 3.9–6.8%), respectively. Both theoretical calculations and experiments reveal that the detection mechanism was attributed to the photoinduced electron transfer and energy transfer between the analytes and the probe. This method simplifies the sample analysis process and avoids the use of bulky instruments, and thus has great potential on the design and development of quantitative time-resolved visualization methods to assess catalytic performance and reveal mechanisms.

Developing of pharmacophore and three-dimensional structure-activity relationship models of VCP/p97 ligands and their synthesis and biological evaluation

VCP/p97 is a valosine-containing protein mediating the ubiquitin-proteasome degradation pathway and many cancer pathways, which was considered as a potential drug target. The identification of ligands targeting p97 protein is challenging. Here we report the development of the optimal pharmacophore DHRRR_3 based on the N-benzylpyrimidin-4-amine derivatives, cyclopentanes and pyrimidine derivatives of previous works. A robust 3D-QSAR model with desirable prediction rate in internal and external verification was constructed, where R2, Q2, and Pearson-R were 0.72, 0.76, and 0.95, respectively. Consistent to molecular docking result, THR688 and ASP478 interacted with lead compound CB5339, which was essential for VCP/p97 inhibition activity. Additionally, three novel VCP/p97 inhibitors D1-D3 were designed based on the theoretical models and then chemically synthesized. Biological results showed that molecule D1 (IC50 34 nM) was more active than CB5339 (IC50 44 nM) in inhibition of VCP/p97. Molecule D2 was as active as CB5339 against the viability of both HCT-116 and RPMI-8226 cell lines. The pharmacokinetic properties and binding free energies of synthesized compounds were theoretically estimated. And the results were consistent with the experimental ones, which indicated the high prediction accuracy of the developed models and could provide theoretical guidance for the design of VCP/p97 inhibitors.

Inflation, Unemployment, and Inequality: Beyond the Traditional Phillips Curve

ABSTRACT This article undertakes a theoretical post-Keynesian analysis to explore the relationship between inflation, unemployment, and inequality. Firstly, we show the compatibility of the inequality-augmented Phillips curve, which first appeared in Rolim, Carvalho, and Lang (2023), with the post-Keynesian macroeconomic theory. The curve combines the Phillips curve, which relates unemployment and inflation and can be derived from the conflicting-claims inflation model, with the positive relation between unemployment and inequality due to the heterogeneous impact of unemployment on workers. The unemployment rate thus connects the inflation rate to income inequality in a three-dimensional relationship described by the inequality-augmented Phillips curve, which indicates a possible trade-off between low inflation and low inequality. Secondly, we consider the profits inflation case: when inflation is simultaneous with markup increases. Increases in the ex-ante markup rate shift the curve upwards, thus increasing the inflation rate and inequality. In this context, if monetary policy aims to control inflation by increasing unemployment, it will operate along the inequality-augmented Phillips curve and will further increase inequality.

Structural and metamorphic architecture of the Zanskar Himalaya, Suru Valley region, NW India: Implications for the evolution of the Himalayan metamorphic core

New 1:50,000-scale geological mapping in the Zanskar Himalaya of NW India, covering 2,400 km2, is integrated with structural and petrographic analysis to document the evolution and key tectonometamorphic relationships within the Himalayan metamorphic core. The integrated dataset constrains the regional three-dimensional geology and relationships between lithostratigraphy, folds, faults, deformation fabrics, metamorphic isograds, and growth of porphyroblasts within the context of five main deformation phases. Following the initial collision of India and Asia, NW−SE-oriented deformation is recorded by D1 (greenschist-facies) fabrics and D2 (greenschist- to amphibolite-facies) fabrics. D2 represents the main tectonometamorphic deformation phase associated with crustal thickening and produced the dominant regional penetrative fabric through crenulation and transposition of D1 fabrics. Thrust-sense D2 fabrics were reactivated during D3 as the Greater Himalayan Sequence was exhumed along the normal-sense Zanskar Shear Zone, which is part of the South Tibetan Detachment System. D3 fabrics, associated with movement on the Zanskar Shear Zone, were temporally continuous with crenulation and mesoscale folding, recording progressive kilometer-scale backfolding and backthrusting toward the NE between the Greater Himalayan Sequence−Tethyan Himalayan Sequence and the adjacent Indus Suture Zone. Finally, D4 and D5 are recorded as kilometer-scale open folding of older planar and linear structures. The orientation of mineral isograd surfaces ranges from subparallel to oblique with respect to D2 planar structural elements. The growth of pelitic and metabasic peak metamorphic phases from greenschist to upper-amphibolite facies is synchronous with or postdates D2 fabrics. D3 fabrics wrap thermal peak porphyroblasts and realign linear mineral phases. Tectonic thinning adjacent to D3 normal faults is documented by reduced structural spacing of isograds and alignment of isograd surfaces parallel to the faults. D4 and D5 structures modify the trace of all regional metamorphic isograds. Collectively, these observations imply that the thermal peak of metamorphism was reached after the main phase of deformation (D2), and predated movement on the Zanskar Shear Zone (D3). The results document numerous classical elements of collisional orogenesis, including implied clockwise P-T paths, polyphase deformation, and a complete Barrovian metamorphic isograd sequence supplemented by complementary metabasic isograds. The Zanskar Himalaya, unlike other areas of the Himalayan metamorphic core, records metamorphic conditions primarily attained following substantial crustal thickening rather than during subsequent decompression and exhumation. The reduced expression and/or discontinuous nature of exhuming fault systems, which produces variable levels of crustal exposure, may account for this lateral heterogeneity across the mountain belt. Deciphering the complex kinematics of continental tectonics requires the integration of observations and data over large length scales and a range of structural levels.

Three-Dimensional Location of the Facial Artery in Relation to the Nasolabial Fold in Asian People: A Cadaveric CTA Study.

Injection cosmetics have become popular in recent years. The nasolabial fold is one of the most important and dangerous regions in the midface, and its three-dimensional relationship with the facial artery remains unclear. Fifty-two cadavers infused with lead oxide contrast medium via the external carotid arteries were scanned by computed tomography (CT). The three-dimensional model was reconstructed using Mimics and Origin software, and the relevant data were calculated using validated algorithms. There were three facial artery types according to its course in relation to the nasolabial fold. In the most common type, accounting for 83.7% of specimens, the facial artery evolves into an angular artery, with a horizontal distance between facial artery and nasolabial fold of - 1.90 ± 2.40, - 3.90 ± 2.95, - 5.18 ± 3.42, - 5.59 ± 3.53, - 5.59 ± 3.83, - 6.07 ± 4.10, - 6.92 ± 3.70, - 6.79 ± 3.37, - 4.52 ± 3.20, and - 2.76 ± 3.60 (mm) from the nasal ala to the oral commissure and a vertical distance of - 4.03 ± 2.56,- 3.27 ± 2.27,- 2.81 ± 2.57, - 2.1 ± 2.64,- 1.5 ± 3.32,- 0.71 ± 3.99,0.92 ± 4.43,0.4 ± 5.31,- 4.14 ± 5.14,- 7.05 ± 4.74 (mm). The facial artery is vulnerable to damage when injecting filler in the nasolabial fold. For the upper 1/3 of the nasolabial fold, the supraperiosteal layer is recommended for injection, while for the lower 2/3 of the nasolabial fold, the dermal layer along the nasolabial fold is recommended. This journal requires that authors assign a level of evidence to each article. For a full description of these Evidence-Based Medicine ratings, please refer to the Table of Contents or the online Instructions to Authors www.springer.com/00266 .

측두골 골절 평가를 위한 측두골 컴퓨터 단층촬영 영상의 사선 두 께 재구성의 임상적 유효성에 대한 예비연구

Background: The aims of this study is to evaluate the usefulness of oblique-thickness reconstruction in computed tomography (CT) analysis of temporal bone fractures for determination of the three-dimensional relationships of the identified fracture lines. Materials and Methods: Using high-resolution CT of temporal bones, oblique-thickness reconstruction images were obtained using the V-works 4.0 software program (Cybermed, Korea). Reformatted images were analysed at the sites where fractures were identified. Fracture lines were traced by changing the angle and thickness to create an oblique-thickness reconstruction image. Results: Oblique-thickness reconstruction was used to create images in various directions and angles and to trace fracture lines. The reconstructed fracture lines guided identification of the fracture lines and demonstrated the relationships of these lines with the temporal bone, skull base and neurovascular structures. Conclusions: Oblique-thickness imaging tools used with CT may help with identifying the degree of injury, performing surgical planning and predicting the prognosis of temporal bone fractures.

Three-dimensional analysis of puncture needle path through safety triangle approach PLD and design of puncture positioning guide plate.

In this study, the three-dimensional relationship between the optimal puncture needle path and the lumbar spinous process was discussed using digital technology. Additionally, the positioning guide plate was designed and 3D printed in order to simulate the surgical puncture of specimens. This plate served as an important reference for the preoperative simulation and clinical application of percutaneous laser decompression (PLD). The CT data were imported into the Mimics program, the 3D model was rebuilt, the ideal puncture line N and the associated central axis M were developed, and the required data were measured. All of these steps were completed. A total of five adult specimens were chosen for CT scanning; the data were imported into the Mimics program; positioning guide plates were generated and 3D printed; a simulated surgical puncture of the specimens was carried out; an X-ray inspection was carried out; and an analysis of the puncture accuracy was carried out. (1) The angle between line N and line M was 42°~55°, and the angles between the line M and 3D plane were 1°~2°, 5°~12°, and 78°~84°, respectively; (2) As the level of the lumbar intervertebral disc decreases, the distance from point to line and point to surface changes regularly; (3) The positioning guide was designed with the end of the lumbar spinous process and the posterior superior iliac spine on both sides as supporting points. (4) Five specimens were punctured 40 times by using the guide to simulate surgical puncture, and the success rate was 97.5%. By analyzing the three-dimensional relationship between the optimal puncture needle path and the lumbar spinous process, the guide plate was designed to simulate surgical puncture, and the individualized safety positioning of percutaneous puncture was obtained.

Anatomical Step-by-Step Dissection of Complex Skull Base Approaches for Trainees: Surgical Anatomy of the Translabyrinthine and Transcochlear Approaches

Abstract Introduction Skull base neuroanatomy is traditionally learned through two-dimensional anatomical atlases, which while are of unquestionable value, lack the nuanced association of three-dimensional relationships between fundamental anatomical structures relevant to surgical approaches. Surgically focused step-by-step anatomical dissections can augment trainee learning of complex skull base techniques, particularly multistep and nuanced techniques such as translabyrinthine and transcochlear approaches. Methods Translabyrinthine and transcochlear approaches were performed on six sides of three formalin-fixed latex-injected specimens. The study objective was the completion and photo documentation of the steps involved in the approach in order to provide a comprehensive, intelligible, and anatomically oriented resource for multilevel trainees. Illustrative case examples were prepared to supplement approach dissections. Results The translabyrinthine and transcochlear approaches offer unique lateral windows through the temporal bone into the posterior fossa, providing excellent access to pathology at the petrous apex, internal auditory canal, Meckel's cave, and anterolateral brainstem. The transcochlear approach, which is an anterior extension of the translabyrinthine, particularly provides excellent exposure of the prepontine region and clivus. Important surgical considerations include patient position, temporal bone drilling and identification of critical landmarks, dural opening and identification of neurovascular structures, and reconstruction/closure techniques. Conclusion The translabyrinthine and transcochlear approaches are fundamental techniques for lateral skull base and posterior fossa pathologies. Both approaches are hearing-sacrificing but often require minimal to no cerebellar retraction and deliver unique visualization of prepontine neurovascular structures. This step-by-step approach guide provides a unique practical and high-yield surgically oriented learning resource for neurosurgery and otolaryngology trainees.

Design, Synthesis, and Insecticidal Activity of Pyridino[1,2-a]pyrimidines Containing Indole Moeites at the 1-Position.

Research on mesoionic structures in pesticide design has gained significant attention in recent years. However, the 1-position of pyridino[1,2-a]pyrimidine is usually designed with 2-chlorothiazole, 2-chloropyridine, or cyano moieties commonly found in neonicotinoid insecticides. In order to enrich the available pharmacophore library, here, we disclose a series of new pyridino[1,2-a]pyrimidine mesoionics bearing indole-containing substituents at the 1-position. Most of these target compounds are confirmed to have good insecticidal activity against aphids through bioevaluation. In addition, a three-dimensional structure-activity relationship model is established to allow access to optimal compound F45 with an LC50 value of 2.97 mg/L. This value is comparable to the property achieved by the positive control triflumezopyrim (LC50 = 2.94 mg/L). Proteomics and molecular docking analysis suggest that compound F45 has the potential to modulate the functioning of the aphid nervous system through its interaction with neuronal nicotinic acetylcholine receptors. This study expands the existing pharmacophore library for the future development of new mesoionic insecticides based on 1-position modifications of the pyridino[1,2-a]pyrimidine scaffold.

Efficacy of gonadal shielding in dose reduction for female pelvic radiography.

This study aimed to evaluate the dose reduction using gonad shielding (GS) during pelvic imaging. Three types of pelvic images (radiography, magnetic resonance and computed tomography) were fused to elucidate the three-dimensional relationship between the position of ovaries and GS. To estimate the dose received by the ovaries, the off-axis dose at any given depth was measured under two different imaging conditions using thermoluminescence dosemeters and a polymethyl methacrylate phantom. The mean ovarian depth was 8.4cm. The mean estimated ovarian dose without an additional filter was 0.36mGy without GS and 0.14mGy with GS. The mean estimated ovarian dose with an additional filter was 0.24mGy without GS and 0.10mGy with GS. The efficacy of ovarian dose reduction should be evaluated based on the achieved ovarian dose, considering the ovarian depth and use of additional filtration, rather than the ovarian protection rate of GS.

Study on β-glucosidase activators by 3D-QSAR, molecular docking and molecular dynamics simulation

To investigate the conformational relationship and mechanism of action of β-glucosidase (BGL) activators, a theoretical study of three-dimensional quantitative structure activity relationship, molecular docking, molecular dynamics (MD) simulations, and binding free energy analysis were performed. The results indicate that comparative molecular field analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA) models had good stability and predictive ability, with r2cv/ r2pred values of 0.540/0.998 and 0.654/0.993, respectively. The derived contour maps of steric, electrostatic, and hydrogen bond donor field further displayed the modified information of these activators. Molecular docking and MD were performed on calcium diascorbate (CaAS) and L-Ascorbyl 2,6-Dipalmitate (L-ADP), which have good activating ability. The study indicates a positive interaction between the activators and the enzyme, and this interaction does not cause irreversible negative effects on the conformation of BGL. The MD results show that the total binding free energies of CaAS and L-ADP with BGL were −19.837 kJ/mol and −37.798 kJ/mol, respectively, and the binding force of the activators with BGL was mainly derived from hydrophobic interaction and hydrogen bonding. This study offers important guidance for the efficient use of BGL and for the research and development of effective activators.

In-situ rapid nondestructive characterization of multiple irregular three-dimensional grain boundary structures and electrical properties by nanorobot with SEM in ZnO

To address the problem of spatial quantification of irregular grain boundaries, a unique approach for the nondestructive characterization of multiple irregular three-dimensional grain boundaries is proposed using nanorobots with scanning electron microscopy (SEM) to accomplish in-situ rapid synchronized quantification of structures and electrical properties. By constructing a three-dimensional trigonometric geometric mapping relationship, multiple irregular three-dimensional grain boundary structures and electrical properties can be rapidly quantified. Experimental results demonstrate that it is feasible to accomplish in-situ rapid nondestructive characterizations. The two-dimensional profile shapes of the targeted grain boundaries at each layer exhibit irregular and non-uniform features in the Y-Z plane. The hypotenuse length between the virtual space tilting lines presents a three-dimensional characteristic in the X-Z plane. The spatial tilt angle of the virtual space tilting line can be calculated using the right-triangle relation. The unequal numbers of grains along the same tilted hypotenuse direction with equal lengths directly illustrate the existence of irregular and nonlinear grain boundaries in bulk ZnO ceramics. The relatively uniform spatial sizes of the grain boundary illustrate the coupled spatial characteristics existing in the irregular micro-structures. The relatively uniform equivalent circuit fitting parameters confirm the existence of relatively uniform doping components in bulk ZnO ceramics. Furthermore, this method provides a unique approach for the rapid nondestructive quantitative analysis of multiple three-dimensional irregular grain boundaries in bulk polycrystalline materials.

Design, Synthesis, Antibacterial Activity, and Mechanisms of Novel Benzofuran Derivatives Containing Disulfide Moieties.

The unsatisfactory effects of conventional bactericides and antimicrobial resistance have increased the challenges in managing plant diseases caused by bacterial pests. Here, we report the successful design and synthesis of benzofuran derivatives using benzofuran as the core skeleton and splicing the disulfide moieties commonly seen in natural substances with antibacterial properties. Most of our developed benzofurans displayed remarkable antibacterial activities to frequently encountered pathogens, including Xanthomonas oryzae pv oryzae (Xoo), Xanthomonas oryzae pv oryzicola (Xoc), and Xanthomonas axonopodis pv citri (Xac). With the assistance of the three-dimensional quantitative constitutive relationship (3D-QSAR) model, the optimal compound V40 was obtained, which has better in vitro antibacterial activity with EC50 values of 0.28, 0.56, and 10.43 μg/mL against Xoo, Xoc, and Xac, respectively, than those of positive control, TC (66.41, 78.49, and 120.36 μg/mL) and allicin (8.40, 28.22, and 88.04 μg/mL). Combining the results of proteomic analysis and enzyme activity assay allows the antibacterial mechanism of V40 to be preliminarily revealed, suggesting its potential as a versatile bactericide in combating bacterial pests in the future.

Refinement and Computation Method for Line/Body Topological Relationships

Three-dimensional topological relationships serve as a theoretical foundation for quality control, update processing, and spatial analysis of three-dimensional spatial data in real-world three-dimensional GIS. The existing 3D topological relationship models are all basic relationship models that cannot distinguish the refined topological relationship between the line and the body with multiple intersections. In this study, we develop a 3D refined topological relationship description framework that draws from the two-dimensional refined topological relationship model, defines the unit intersection between the line and the body based on manifold topology, and proposes a method for describing the unit intersections between the line and the body considering Euler numbers and adjacency types. In total, 23 basic types between the line and the body are deduced. An example is provided to illustrate the distinguished refined topological relationship between the line and the body with multiple intersections. Subsequently, an algorithm for determining the basic type of line/body is developed. Finally, a line/body refined topological relationship computation prototype system is developed using the Nef polyhedron model, C++ language, and an open-source geometric algorithm library, and the effectiveness of our method is verified using actual building and pedestrian data.