3D Analysis Research Articles

3D external shape analysis and barycentremetry can provide early signs of progression in adolescent idiopathic scoliosis.

Our objective was to analysis the barycentremetry, obtained from the external envelope reconstruction of biplanar radiographs, in adolescent idiopathic scoliosis (AIS) and to determine whether assessing would help predict the distinction between progressive and stable AIS at the early stage. A retrospective study with a multicentre cohort of 205 AIS was conducted. All AIS underwent a biplanar X-ray between 2013 and 2020. Inclusion criteria were Cobb angle between 10° and 25°; Risser sign lower than 3; age higher than 10years; and no previous treatment. A 3D spine reconstruction was performed, and the barycentremetry parameters were computed, i.e., the center of mass position at the apex and the axial torque at the apex, the upper and lower junction. A severity index, helping to distinguish stable and progressive AIS, was computed on the first radiograph, and weighted according to these parameters. A clinical and radiographic monitoring determined if AIS were classified such a stable or progressive scoliosis. One hundred and sixty-two AIS were included (i.e., 87 were classified as stable and 75 as progressive). The apex center of mass position was different between the stable and progressive AIS groups (6mm, SD = 4mm for the whole cohort; 5mm, SD = 4mm for stable AIS versus 7mm, SD = 4mm for progressive AIS; p = 0.02). In AIS thoracic, the specificity and positive predictive value of the severity index increased by 19% and 16%, respectively, by adding the apex vertebral axial torque. Early assessment of the external envelope from biplanar X-ray reconstruction of idiopathic scoliosis showed that the apex centre of mass position was significantly different between progressive and stable scoliosis. The inclusion of the axial torque of the apex vertebra in the severity index is promising to help the clinician distinguish between stable and progressive thoracic AIS at an early stage. II - Prognostic studies.

P-Terphenyl and Orsellinic Acid Derivatives from the European Polyporales Terana coerulea and Sparassis brevipes.

Investigation of the secondary metabolites of the solid-state rice cultures from the European basidiomycetes Terana coerulea and Sparassis brevipes afforded three previously undescribed secondary metabolites identified as two p-terphenyl derivatives (1 and 2) and one orsellinic acid congener (3) in addition to another known, isoeverninic acid (4). Chemical structures of the isolated compounds were elucidated through comprehensive 1D and 2D NMR spectroscopic analyses, coupled with HR-MS and other spectral methods. The isolated compounds were assessed for their cytotoxic and antimicrobial activities. Compound 1 revealed weak antimicrobial properties, whereas the inseparable mixture of 3 and 4 featured moderate cytotoxic and antimicrobial effects.

The most responsive foot position for non-invasive detection of isolated unstable syndesmotic injuries – a 3D analysis

BackgroundThe aim of this study was to identify the most responsive foot position for detection of isolated unstable syndesmotic injury.MethodsFourteen paired human cadaveric lower legs were positioned in a pressure-controlled radiolucent frame and loaded under 700 N. Computed tomography scans were performed in neutral position, 15° internal / external rotation, and 20° dorsal / plantar flexion of the foot before and after cutting all syndesmotic ligaments. For each position, generated 3D models of the intact and injured distal tibiofibular joints were matched and analyzed by calculating three parameters: diastasis, anteroposterior displacement, and shortening of the fibula.ResultsTransection of syndesmotic ligaments resulted in significant posterior translation of the fibula (4.34°, SD 1.63°, p < 0.01) compared to uninjured state for external rotation, significant anterior translation (-2.08°, SD 1.65°, p < 0.01) for internal rotation, and significant posterior translation (1.32°, SD 1.16°, p = 0.01) for dorsiflexion. Furthermore, the syndesmotic injury led to significantly increased clear space (0.46 mm, SD 0.46 mm, p = 0.03) in external rotation of the foot.ConclusionExternal rotation of the foot under loading seems to be the most responsive position for detection of isolated syndesmotic instability. Under external rotational stress, anteroposterior instability and increased clear space resulting from a complete isolated unstable syndesmotic lesion were most evident.

AIFormer: Adaptive Interaction Transformer for 3D Point Cloud Understanding

Recently, significant advancements have been made in 3D point cloud analysis by leveraging transformer architecture in 3D space. However, it remains challenging to effectively implement local and global learning within irregular and sparse structures of 3D point clouds. This paper presents the Adaptive Interaction Transformer (AIFormer), a novel hierarchical transformer architecture designed to enhance 3D point cloud analysis by fusing local and global features through the adaptive interaction of features. Specifically, AIFormer mainly consists of several stacked AIFormer Blocks. Each AIFormer module employs the Local Relation Aggregation Module and the Global Context Aggregation Module, respectively, to extract local details of relationships within the reference point and long-range dependencies between reference points. Then, the local and global features are fused using the Adaptive Interaction Module for adaptive interaction to optimize the point representation. Additionally, the AIFormer Block further designs geometric relation functions and contextual relative semantic encoding to enhance local and global feature extraction capabilities, respectively. Extensive experiments on three popular 3D point cloud datasets verify that AIFormer achieves state-of-the-art or comparable performances. Our comprehensive ablation study further validates the effectiveness and soundness of the AIFormer design.

Evaluation of soot particles from different-sized rapeseed oil flames: scientific focus on a traditional Japanese craft, Nara sumi

Nara sumi is a traditional Japanese craft, the skills and wisdom of which have been handed down through generations by artisans. Soot is a principal material determining sumi ink quality. Hand-made soot from rapeseed oil (lampblack) is still used in traditional Nara sumi instead of mass-produced carbon black. However, currently only one manufacturer continues to produce lampblack, and the artisan's production rules of thumb have not been scientifically studied. This study aims to clarify the effect of flame size variation on soot particle size, the most important rule of thumb in Nara sumi production. High-quality soot purportedly has a smaller particle size and can be generated from a smaller flame. We used three wick sizes to generate different sized flames and measured the particle size distribution of generated soot. The resulting soot particle size was found to increase as the flame increased. To additionally identify the flame area contributing to soot formation, a 2D analysis was conducted on the morphology and chemical state of soot collected from various heights within a rapeseed oil flame. The results show that soot formation progress is limited to the innermost zone of the flame, and only surface oxidation occurs in the middle zone and beyond. Soot transfer from the innermost to the middle zone was considered to be important in soot formation, based on both the morphology and chemical state changing rapidly and greatly at their boundary. These findings can help to preserve the knowledge for the traditional craft and Japanese cultural heritage.

Ignition study of hypergolic solid fuels through counterflow experiment using hydrogen peroxide spray

Hypergolic solid fuels provide rapid and reliable ignition for hybrid rockets, offering significant advantages over conventional methods. However, a practical experimental approach is necessary to study ignition and combustion behavior under realistic oxidizer flow conditions. This study introduced a novel counterflow spray experiment using 90 % rocket-grade hydrogen peroxide sprays applied to low-density-polyethylene-based fuel pellets embedded with sodium borohydride and manganese acetate tetrahydrate. The results showed that sodium borohydride caused vigorous reactions, damaging the pellets, while the addition of manganese acetate tetrahydrate moderated this effect. Hypergolic ignition and sustained combustion were achieved at oxidizer mass flow rates of 0.38–0.57 g/s, with ignition delay times of 15 to 30 ms, consistent with droplet test results. In addition, reignition was successful under the same flow conditions, although the char layer formed on pellet surface after the first ignition limited the surface additive reactivity, leading to longer ignition delay times. 3D surface analysis provided quantitative data on surface roughness across various fuel compositions and flow rates. This novel counterflow spray experiment is expected to be both effective and simple, with the ability to offer valuable insights into hypergolic ignition and combustion process.

Dispersive properties of metamaterial beams with rod-like resonators: A coupled axial-flexural analysis

This paper addresses the propagation of coupled axial-flexural waves in metamaterial beams with rod-like resonators. Utilizing an exact frequency-dependent stiffness method, based on Euler–Bernoulli beam assumption for rods and host beam, and fully accounting for axial-flexural coupling phenomena, several adimensional parametric analyses are performed for investigating the dispersive properties of the metamaterial beams. The analyses reveal novel and relevant aspects unaddressed in previous studies. Firstly, they show that certain rod configurations lead to significant interference between flexural resonance and the band gaps opened by axial resonance, whereas other configurations enable flexural resonance to open substantial band gaps without interference from axial resonance. Results are complemented by 3D finite element analyses proving evidence of the findings and validating the method. Additional analyses demonstrate that adding a tip mass to the rods, while keeping the total mass of the resonator unchanged, can significantly reduce the opening frequency of the band gaps and can attenuate or remove the interference caused by flexural resonance within the band gaps opened by axial resonance; the rotational inertia of the tip mass can also play a significant role in removing flexural resonance interference. Notably, the paper also reveals that the attenuation phenomena for the coupled problem with a single set of rods are governed by the opening of weak band gaps, rather than by traditional band gaps; this aspect is elucidated by showing Bloch mode shapes of the infinite metamaterial beam and frequency response of the corresponding finite beam. Results and proposed design prove to be useful and promising for locally resonant beams featuring rod-like resonators, both as an alternative to traditional beam-like resonators and for their applicability in the 3D printing process of locally resonant structures, where rods serve as elastic elements in constructing the resonators.

3D Numerical Analysis of a Geogrid-Reinforced Piled Embankment: High-Speed Railway

3D Numerical Analysis of a Geogrid-Reinforced Piled Embankment: High-Speed Railway

3D GPR Detection and Case Analysis of Collapse Hazards for an International Airport Runway

Abstract The safety of airport runways is crucial for ensuring the operation of airports and the safety of aircraft flights during taking off and landing. All current methods for assessing airport runways primarily focus on surface routine inspections or surveys, lacking both the capability and available technologies for comprehensive detection of runway and its underground conditions. In this paper, considering a specific airport runway in China that experienced collapse hazards due to cavities, three-dimensional ground-penetrating radar (3D GPR) is explored for detecting potential hazards on the runway and its surroundings. By analyzing the detection data, the formation and distribution of collapses were examined clearly based on B-scan and C-Scan, and then assessed obviously the safety conditions of the airport runway. The research work and its findings provide a new valuable insight of NDT method for guiding comprehensive inspections and maintenance of large airport runways.

Biomechanical assessment of zirconia-calcium silicate-silver composite dental crowns: A 3D finite element analysis study

Optimal dental health significantly contributes to an individual’s physical and psychological well-being, with an increasing focus on esthetics and functionality in dental restoration procedures. This research explores the use of zirconia ceramic materials combined with calcium silicate and silver compositions as an alternative for dental crown applications. The study employs 3D finite element analysis to assess stress distribution on full crowns with composites under axial and oblique loads, aiming to understand biomechanical aspects and identify fracture resistance and failure modes. The materials include zirconia-calcium silicate-silver composites with varying volume fractions (Zr 74 to 29%, Ca2SiO4 68 to 25%, and Ag 3 to1%). Results show stress concentration at the crown intaglio surface, influenced by the material’s elastic modulus. Specifically, the C14 composite crown with Young’s modulus 90.82 GPa exhibits lower stress levels for crown 10.9 MPa at axial load and 12.77 MPa at oblique load, making it a potentially recommended choice. These findings suggest the potential of designed biomaterials, emphasizing the importance of material selection in enhancing the longevity and resilience of dental crowns. Also, the study enhances understanding of biomechanical aspects in dental crown restorations, contributing valuable insights for clinical applications.

INtelligent toolkit for reconnaissance, assessments and prehospital support in Perilous InciDents: a realistic experiment in prehospital environment

BackgroundFirst responders, when arriving at a disaster, need a rapid analysis of the environment in which they are going to operate, as they have to assess the conditions surrounding potential victims and neutralize any risks that may exist.The EU-funded INTREPID develops a new technology platform to assist first responders when arriving on the scene of a disaster. The project INTREPID aims to support safer operations in the form of more efficient, fast, and safe disaster site assessments. The objective of the study is to implement new technologies into rescue operations to facilitate and improve situational awareness and operation management capabilities to save lives.The focus of the study is relevant to the field of mass casualty incident management and disaster, as proper communication is extremely relevant in the management of catastrophes.MethodThe first phase of the project started with a qualitative methodology SCRUM, for catching the end user’s feedback and requirements to design the interface platform. It was developed a platform to support first responders in disasters areas improving the 3D scanning and analysis of disaster areas. This platform is based on the concepts of intelligence amplification and eXtended Reality, with hololens, drones and robots. The project continued with a β phase in which the platform with all tools integrated were tested in simulated mass casualty disasters.ResultsThese technologies are tested in different disaster scenarios: A flooded subway stop in Stockholm, an accident in the chemical industry in Marseille, and a man-made explosion in a hospital in Madrid. Through this platform, first responders can immediately initiate operations without exposing personnel to potential harmful risks without specialized equipment, with all important information shared and coordinated, among all responders, whether they are security, firefighters, or emergency health professionals.ConclusionsThe performance pilots and the questionnaire results validated the effectiveness and usability of the final version of the INTREPID platform and tools.

Comprehensive stereotactic radiosurgery platform characterization: A novel end-to-end approach with anthropomorphic 3D dosimetry.

Stereotactic radiosurgery (SRS) is a widely employed strategy for intracranial metastases, utilizing linear accelerators and volumetric modulated arc therapy (VMAT). Ensuring precise linear accelerator performance is crucial, given the small planning target volume (PTV) margins. Rapid dose falloff is vital to minimize brain radiation necrosis. Despite advances in SRS planning, tools for end-to-end testing of SRS treatments are lacking, hindering confidence in the procedure. This study introduces a novel end-to-end three-dimensional (3D) anthropomorphic dosimetry system for characterization of a radiosurgery platform, aiming to measure planning metrics, dose gradient index (DGI), brain volumes receiving at least 10 and 12Gy (V10, V12), as well as assess delivery uncertainties in multitarget treatments. The study also compares metrics from benchmark plans to enhance understanding and confidence in SRS treatments. The developed anthropomorphic 3D dosimetry system includes a modified Stereotactic End-to-End Verification (STEEV) phantom with a customized insert integrating 3D dosimeters and a fiber optic CT scanner. Labview and MATLAB programs handle optical scanning, image preprocessing, and dosimetric analysis. SlicerRT is used for 3D dose visualization and analysis. A film stack insert was used to validate the 3D dosimeter measurements at specific slices. Benchmark plans were developed and measured to investigate off-axis errors, dose spillage, small field dosimetry, and multi-target delivery. The accuracy of the developed 3D dosimetry system was rigorously assessed using radiochromic films. Two two-dimensional (2D) dose planes, extracted from the 3D dose distribution, were compared with film measurements, resulting in high passing rates of 99.9% and 99.6% in gamma tests. The mean relative dose difference between film and 3D dosimeter measurements was -1%, with a standard deviation of 2.2%, well within dosimeter uncertainties. In the first module, evaluating single-isocenter multitarget treatments, a 1.5mm dose distribution shift was observed when targets were 7cm off-axis. This shift was attributed to machine mechanical errors and image-guided system uncertainties, indicating potential limitations in conventional gamma tests. The second module investigated discrepancies in intermediate-to-low dose spillage, revealing higher measured doses in the connecting region between closely positioned targets. This discrepancy was linked to uncertainties in treatment planning system (TPS) modeling of out-of-field dose and multileaf collimator (MLC) characteristics, resulting in lower DGI values and higher V10 and V12 values compared to TPS calculations. In the third module, irradiating multiple targets showed consistent V10 and V12 values within 1 cm3 agreement with dose calculations. However, lower DGI values from measurements compared to calculations suggested intricacies in the treatment process. Conducting vital end-to-end testing demonstrated the anthropomorphic 3D dosimetry system's capacity to assess overall treatment uncertainty, offering a valuable tool for enhancing treatment accuracy in radiosurgery platforms. The study introduces a novel anthropomorphic 3D dosimetry system for end-to-end testing of a radiosurgery platform. The system effectively measures plan quality metrics, captures mechanical errors, and visualizes dose discrepancies in 3D space. The comprehensive evaluation capability enhances confidence in the commissioning and verification process, ensuring patient safety. The system is recommended for commissioning new radiosurgery platforms and remote auditing of existing programs.

Trueness and adaptation of screw-retained implant-supported monolithic zirconia crowns fabricated using 3-dimensional gel deposition

Implant-supportedmonolithic zirconia restorations manufactured using the additive 3-dimensional (3D) gel deposition technique have been introduced. However, studies determining the trueness and adaptation of implant-supported crowns made with the technique are lacking. The purpose of this in vitro study was to evaluate the trueness and adaptation of implant-supported zirconia crowns fabricated using additive 3D gel deposition in comparison with zirconia crowns made with the widely used subtractive milling technique. Crowns were fabricated for wide-diameter titanium implants and wide-neck abutments. Self-glazed zirconia (SGZ) crowns were fabricated using 3D gel deposition (n=10) and from 2 brands of zirconia blanks, Wieland and Upcera, using subtractive milling (WMZ and UMZ, n=10). All crowns were digitalized by a scanner, and then 3D deviation analysis was applied. The trueness was assessed by root mean square (RMS). Marginal and internal adaptations were evaluated using the direct-view technique (DT) and replica technique (RT). The results were analyzed by using the 1-way ANOVA and Kruskal-Wallis statistical tests (α=.05). The RMS and marginal discrepancy of SGZ exhibited the lowest values among the 3 groups (P<.05), and the 2 types of milled zirconia crowns had comparable RMS and marginal discrepancy values (P>.05). The internal discrepancy values of SGZ were significantly lower than those of WMZ and UMZ in all regions (P<.05). Compared with the WMZ, UMZ showed comparable internal discrepancy values in the axial and axio-occlusal transition regions (P>.05) but had significantly lower internal discrepancy value in the occlusal region (P<.05). The adaptation of 3 types of wide-diameter implant-supported zirconia crowns can meet the clinical requirements. Compared with the subtractive milling process, 3D gel deposition produced implant-supported zirconia crowns with improved trueness and adaptation.

Quantifying thermoplastic mask quality for precision radiotherapy in head and neck cancer: A 3D stress test and 6D-axis error analysis.

Patients with head and neck cancers often require radiotherapy, where immobilization devices like thermoplastic masks ensure precise radiation delivery by minimizing movement. However, the quality of these masks lacks standard reference data. This study aimed to establish institutional acceptance criteria for thermoplastic mask quality and quantify their effectiveness using a 3 dimensional stress test and verified the setup errors using daily megavoltage computed tomography (MVCT). Between April and June 2022, 30 patients underwent radiotherapy with thermoplastic masks. Four key facial points (forehead, bilateral cheekbones, and chin) were tested for supporting force. Mean forces ranged from 3.97 N to 8.8 N. MVCT was used to assess 6 dimensional-axis errors, with mean translational errors (x, y, z) of 0.32 mm, -1.09 mm, and 2.24 mm, respectively, and rotational errors (yaw, pitch, roll) of -0.12°, 0.22°, and 0.35°, respectively. The results demonstrated that the thermoplastic masks provided precise immobilization, minimizing setup errors in 6 dimensions. Our findings offer a quantifiable method to ensure high-quality immobilization during radiotherapy for patients with head and neck cancers.

Digital Models and 3D Biomechanics Analysis in Orthodontics. Part 1: Vector Calculations

Biomechanics is essential for optimizing orthodontic appliances and controlling dental movement. Charles J. Burstone pioneered a three-dimensional (3D) approach in orthodontics, advocating for a shift beyond appliance-focused methods. Initially, biomechanics studies were constrained to two-dimensional (2D) analysis due to the complexities of 3D evaluation. Despite progress in computational tools and digital modeling, orthodontic biomechanics has largely maintained a 2D orientation. This paper advances orthodontic biomechanics into 3D, re-evaluating concepts previously limited to 2D frameworks. A dedicated software, DDP-Ortho (Ortolab, Poland), is introduced to enable orthodontists to analyze and resolve biomechanical challenges in 3D, facilitating appliance designs with precise 3D force systems. The representation and calculation of force vectors and moments in 3D are detailed, emphasizing the inherent complexity absent computational support. Key processes such as vector subtraction and addition, fundamental for assessing and refining orthodontic force systems, are explained. Additionally, the vector split (couple replacement) method, previously described in 2D, is extended to 3D, addressing the unique constraints and challenges of this approach. These tools promise to refine the accuracy and effectiveness of orthodontic treatments, setting the stage to examine the interactions between 3D force systems and dental movement, which will be addressed in a subsequent paper, to broaden the potential of contemporary orthodontic therapy.

Large-deformation finite-element modeling of seismic landslide runout: 3D probabilistic analysis with cross-correlated random field

Landslides significantly threaten lives and infrastructure, especially in seismically active regions. This study conducts a probabilistic analysis of seismic landslide runout behavior, leveraging a large-deformation finite-element (LDFE) model that accounts for the three-dimensional (3D) spatial variability and cross-correlation in soil strength — a reflection of natural soils' inherent properties. LDFE model results are validated by comparing them against previous studies, followed by an examination of the effects of univariable, uncorrelated bivariable, and cross-correlated bivariable random fields on landslide runout behavior. The study’s findings reveal that integrating variability in both friction angle and cohesion within uncorrelated bivariable random fields markedly influences runout distances when compared with univariable random fields. Moreover, the cross-correlation of soil cohesion and friction angle dramatically affects runout behavior, with positive correlations enlarging and negative correlations reducing runout distances. Transitioning from two-dimensional (2D) to 3D analyses, a more realistic representation of sliding surface, landslide velocity, runout distance and final deposit morphology is achieved. The study highlights that 2D random analyses substantially underestimate the mean value and overestimate the variability of runout distance, underscoring the importance of 3D modeling in accurately predicting landslide behavior. Overall, this work emphasizes the essential role of understanding 3D cross-correlation in soil strength for landslide hazard assessment and mitigation strategies.

3D analysis of long-term airway evolution following orthognathic approach of bimaxillary setback surgery without segmental osteotomy.

Long-term evolution of airway space following bimaxillary setback surgery has been seldom reported. 31 patients with bimaxillary protrusion were included in this study. Bimaxillary setback surgery without segmental osteotomy were performed to alleviate their facial deformity. The pharyngeal airway volume and most constricted airway cross-sectional areas before surgery (T0), one week (T1), and one year (T2) after surgery were measured by 3D image analysis depending on CT data. To exclude the impact of post operational swelling on the airway analysis, the airway changes of another cohort of 10 orthognathic patients without sagittal maxilla or mandible movements were also measured as a control. Body mass index (BMI) was noted and analyzed as well to rule out its interference. Results showed that, in bimaxillary setback surgery patients, no post operational upper pharyngeal airway sleep disorders (UASD) occurred. The mean±SD of pharyngeal airway volume (PAV) and the minimum cross-sectional area (Min-CSA) at T0 were 14921.3±3910.1mm3 and 147.9±75.8mm2, reduced to 11834.1±3916.3mm3(79.3%, P<0.001) and 111.6±60.6mm2(75.4%, P<0.001at T1, and recovered to 14686.8±3917.1mm3(97.1%, P<0.001) and 132.7±62.8mm2 (89.6%, P<0.001) at T2. In control group patients, the mean±SD of PAV were 16540±5518mm3at T0 vs 14248±4340mm3at T1 (P=0.051) and Min-CSA were 156±61mm2(T0) vs159±61mm2at T1 (P=0.849). Besides, At T0 and T2, the mean±SD of the BMI was 20.19±1.80 and 20.04±2.53 respectively (P=0.772). This study suggests that Orthognathic bimaxillary setback reduce the pharyngeal airway space. However, the reduction will largely alleviate in long-term. Aesthetic oriented bimaxillary setback approach is relatively safe when the setback distance is controlled appropriately.

Monoterpene Hydroxy Lactones Isolated from Thalassiosira sp. Microalga and Their Antibacterial and Antioxidant Activities.

Two monoterpenoid lactones, loliolide (1) and epi-loliolide (2), were isolated from the crude dichloromethane extract of a microalga, Thalassiosira sp.). The structures of loliolide (1) and epi-loliolide (2) were elucidated by 1D and 2D NMR analysis, as well as a comparison of their 1H or/and 13C NMR data with those reported in the literature. In the case of loliolide (1), the absolute configurations of its stereogenic carbons were confirmed by X-ray analysis, whereas those of epi-loliolide (2) were determined by NOESY correlations. Loliolide (1) and epi-loliolide (2) were tested for their growth inhibitory activity against two Gram-positive (Staphylococcus aureus ATCC 29213, Enterococcus faecalis ATCC 29212) and two Gram-negative (Escherichia coli ATCC 25922, Pseudomonas aeruginosa ATCC 27853) bacteria, as well as one clinical isolate (E. coli SA/2, an extended-spectrum β-lactamase producer-ESBL) and two environmental isolates, S. aureus 74/24, a methicillin-resistant (MRSA), and E. faecalis B3/101, a vancomycin-resistant (VRE) isolates. The results showed that none of the tested compounds exhibited antibacterial activity at the highest concentrations tested (325 μM), and both revealed low antioxidant activity, with ORAC values of 2.786 ± 0.070 and 2.520 ± 0.319 µmol TE/100 mg for loliolide (1) and epi-loliolide (2), respectively.

Piperine analogues as dual inhibitors for antibacterial and antiarthritic properties through impact of ligands optimization, docking and water solvation

The prevalence of bacterial diseases poses a significant challenge because of how they can develop resistance to antibiotics and evade the human immune system, highlighting the need for novel therapeutic approaches. Bacterial infection leads to the degradation of bone tissue and the development of arthritis. This study investigates the antibacterial and antirheumatic properties of piperine analogues. Computational analyses, including molecular docking quantum chemical studies and ADMET analysis, are performed to screen out potential inhibitory compounds. A library of 100 ligands is obtained from PubChem and subjected to virtual screening using various filters, including pharmacophore properties, molecular docking, and toxicity prediction, to identify potential candidates. Four compounds, P1-P4, are selected for further investigation using quantum chemical methods. These compounds are subjected to quantum chemical spectroscopic analysis, including UV–visible and IR spectra. The molecular geometries are fully optimized. HOMO and LUMO orbitals including their energies are calculated to estimate intermolecular charge transfer properties Molecular docking results revealed “compound P3 displayed the highest binding affinity to both proteins, with binding energies of 9.0 kcal/mol and 9.8 kcal/mol for FtsZ and Neutrophil collagenase proteins, respectively”. The analysis of 2D and 3D interactions between the selected compounds and both proteins reveals the formation of three important hydrogen bonds between ligand P3 and the FtsZ protein, as well as two hydrogen bonds between P3 and the Neutrophil collagenase protein. Additionally, ligand P4 forms three hydrogen bonds with the Neutrophil collagenase protein. The small energy gap of 3.85 eV between the HOMO and LUMO of the optimized molecule Neutrophil collagenase indicates that the compound is among the category of soft compounds and biologically more active. As new insights, for the first time, we performed a comparative analysis of the energies of the docked and optimized ligands that reveal the docked ligands always possess higher energies which might be considered as energy-penalty during the docking process. This energy penalty is found to be −24, −22, −26 and −32 kcal/mol for FtsZ and −169, −40, −35 and −39 Kcal/mol for Neutrophil collagenase P1-P4, respectively. The orbital energy gap further decreases in solvation with water and increases its chemical reactivity. Under the solvation effect of water as solvent, the quantum computational results indicated enhanced molecular solubility and stability, which are critical factors for bioavailability. The researchers suggested that the combination of increased reactivity and better solubility ensures that the drug performs more effectively in biological environments, making it a more potent inhibitor for bacterial infections and arthritis. The molecular geometries including bond lengths and bond angles of all studied compounds were also influenced in a solvent environment.

Cryo-X-Ray Phase Contrast Imaging Enables Combined 3D Structural Quantification and Nucleic Acid Analysis of Myocardial Biopsies.

Snap-frozen biopsies serve as a valuable clinical resource of archival material for disease research, as they enable a comprehensive array of downstream analyses to be performed, including extraction and sequencing of nucleic acids. Obtaining three-dimensional (3D) structural information before multi-omics is more challenging but can potentially allow for better characterization of tissues and targeting of clinically relevant cells. Conventional histological techniques are limited in this regard due to their destructive nature and the reconstruction artifacts produced by sectioning, dehydration, and chemical processing. These limitations are particularly notable in soft tissues such as the heart. In this study, the feasibility of using synchrotron-based cryo-X-ray phase contrast imaging (cryo-X-PCI) of snap-frozen myocardial biopsies is assessed and 3D structure tensor analysis of aggregated myocytes, followed by nucleic acid (DNA and RNA) extraction and analysis. It is shown that optimal sample preparation is the key driver for successful structural and nucleic acid preservation which is unaffected by the process of cryo-X-PCI. It is proposed that cryo-X-PCI has clinical value for 3D tissue analysis of cardiac and potentially non-cardiac soft tissue biopsies before nucleic acid investigation.