-
Frontiers in Surgery 2024Forearm compartment syndrome (CS) in children is above all a clinical diagnosis whose main cause is traumatic. However, rarer causes such as infection can alter its...
INTRODUCTION
Forearm compartment syndrome (CS) in children is above all a clinical diagnosis whose main cause is traumatic. However, rarer causes such as infection can alter its clinical presentation.
CLINICAL CASE
An 8-year-old boy has been seen in the emergency department complaining of severe forearm pain under a splint in a mild traumatic context. The previous radiological imaging examination three days before had not revealed any fractures. On admission, he presented with major signs of skin inflammation, loss of mobility, paresthesia and a significant biological inflammatory syndrome. The acute CS diagnosis has been made and was treated, but its atypical presentation raised a series of etiological hypotheses, in particular infectious, even if it remains rare. Complementary imaging examinations confirmed the presence of osteomyelitis of the distal radius as well as an occult Salter-Harris II fracture.
DISCUSSION
Beyond the classic "five P's of CS" -pain, paresthesia, paralysis, pallor and pulselessness-, CS's clinical presentations are multiple, especially in pediatric patients. In children, severe pain and increasing analgesic requirement must be indicators of a CS. We hypothesize that this patient sustained a nondisplaced Salter-Harris II fracture with a hematoma colonized by hematogenous osteomyelitis explaining its initial clinical presentation.
CONCLUSION
Hematogenous osteomyelitis complicated by CS is rare and may be accompanied by a traumatic history. It's atypical presentation in pediatric patients requires vigilance and prompt diagnosis given the disastrous and irreversible complications.
PubMed: 38812754
DOI: 10.3389/fsurg.2024.1370558 -
Bioinformatics and Biology Insights 2024Tuberculosis (TB) remains a global health challenge with the emergence of drug-resistant Mycobacterium tuberculosis variants, necessitating innovative drug molecules....
Tuberculosis (TB) remains a global health challenge with the emergence of drug-resistant Mycobacterium tuberculosis variants, necessitating innovative drug molecules. One potential target is the cell wall synthesis enzyme decaprenylphosphoryl-β-D-ribose 2'-epimerase (DprE1), crucial for virulence and survival. This study employed virtual screening of 111 Protein Data Bank (PDB) database molecules known for their inhibitory biological activity against DprE1 with known IC50 values. Six compounds, PubChem ID: 390820, 86287492, 155294899, 155522922, 162651615, and 162665075, exhibited promising attributes as drug candidates and validated against clinical trial inhibitors BTZ043, TBA-7371, PBTZ169, and OPC-167832. Concurrently, this research focused on DprE1 mutation effects using molecular dynamic simulations. Among the 10 mutations tested, C387N significantly influenced protein behavior, leading to structural alterations observed through root-mean-square deviation (RMSD), root-mean-square fluctuation (RMSF), radius of gyration (Rg), and solvent-accessible surface area (SASA) analysis. Ligand 2 (ID: 390820) emerged as a promising candidate through ligand-based pharmacophore analysis, displaying enhanced binding compared with reference inhibitors. Molecular dynamic simulations highlighted ligand 2's interaction with the C387N mutation, reducing fluctuations, augmenting hydrogen bonding, and influencing solvent accessibility. These collective findings emphasize ligand 2's efficacy, particularly against severe mutations, in enhancing protein-ligand complex stability. Integrated computational and pharmacophore methodologies offer valuable insights into drug candidates and their interactions within intricate protein environments. This research lays a strategic foundation for targeted interventions against drug-resistant TB, highlighting ligand 2's potential for advanced drug development strategies.
PubMed: 38812740
DOI: 10.1177/11779322241257039 -
PloS One 2024Octopuses are capable of complex arm movements. Unfortunately, experimental barriers and lack of a robust analysis method made it difficult to quantify the...
INTRO/BACKGROUND
Octopuses are capable of complex arm movements. Unfortunately, experimental barriers and lack of a robust analysis method made it difficult to quantify the three-dimensional (3D) kinematics of soft, flexible bodies, such as the octopus arm. This information is not only crucial for understanding the posture of the animal's arm but also for the development of similarly designed soft, flexible devices.
OBJ/GOAL
The primary goal of this work was to create a method to comprehensively quantify complex, 3D postures of octopus (Octopus Bimaculoides) arms in a manner that is conducive and translatable to octopus arm-inspired devices for health monitoring and rehabilitation.
METHODS
In this study, 3D underwater motion capture was used to collect kinematic data on both live octopuses and disembodied arms that still had neural activity. A new method was developed to define how arm curvature and regional segments were oriented relative to each other in 3D. This included identification of the bend within a segment along with the computation of the relative orientation between segments, thus permitting the complete quantification of complex arm motions.
RESULTS
By comparing vector-based and radius of curvature-based approaches to magnitude of curvature, it was clear that the vector-based approach was less dependent on the length of a segment and that its reported ranges of motion were translatable for outcome measures associated with clinical use. The new approach for the relative orientation of each segment of the octopus arm resulted in the capability of describing the octopus arm in many unique postures, such as straight, simple bending, and complex bending as it utilized the three rotational angles.
OUTCOME/IMPACT
This method and its application to octopus arms will yield new information that can be used to better communicate and track not only octopus arm movements but in the development of complex, segmented, soft-bodied devices that can be used in health monitoring and rehabilitation.
Topics: Octopodiformes; Animals; Biomechanical Phenomena; Posture; Movement; Arm
PubMed: 38809854
DOI: 10.1371/journal.pone.0303608 -
Asian Pacific Journal of Cancer... May 2024Triple-negative breast cancer presents a significant challenge in oncology due to its complex treatment and aggressive nature. This subtype lacks common cancer cell...
OBJECTIVE
Triple-negative breast cancer presents a significant challenge in oncology due to its complex treatment and aggressive nature. This subtype lacks common cancer cell receptors like estrogen, progesterone, and human epidermal growth factor receptor 2 receptors. This study aimed to identify, through bioinformatic analysis, the key genes associated with triple-negative breast cancer. In addition, CBD analogs with potential inhibitory effects on these genes were evaluated through docking and molecular dynamics.
METHODS
Gene expression profiles from the GSE178748 dataset were analyzed, focusing on MDA-MB-231 breast cancer cell lines. Differentially expressed genes were determined through protein-protein interaction networks and subsequently validated. Additionally, the inhibitory effects of cannabidiol analogs on these hub genes were assessed using molecular docking and dynamics.
RESULTS
Analysis of the hub highlighted RPL7A, NHP2L1, and PSMD11 as significant players in TNBC regulation. Ligand 44409296 showed the best affinity energy with RPL7A, while 166505341 exhibited the highest affinity with NHP2L1 and PSMD11, surpassing CBD. Analyses of RMSD, RMSF, SASA, and Gyration Radius indicated structural stability and interactions of the proteins with ligands over time. MMGBSA calculations showed favorable binding energies for the ligands with the target proteins.
CONCLUSION
In conclusion, this study identified key genes, namely RPL7A, NHP2L1, and PSMD11, associated with triple-negative breast cancer and demonstrated promising interactions with cannabidiol analogs, particularly 44409296 and 166505341. These findings suggest potential therapeutic targets and highlight the relevance of further clinical investigations. Additionally, the ligands exhibited favorable ADME properties and low toxicity, underscoring their potential in future drug development for TNBC treatment.
Topics: Triple Negative Breast Neoplasms; Humans; Cannabidiol; Female; Molecular Docking Simulation; Computational Biology; Computer Simulation; Gene Expression Regulation, Neoplastic; Protein Interaction Maps; Molecular Dynamics Simulation; Antineoplastic Agents; Cell Line, Tumor
PubMed: 38809637
DOI: 10.31557/APJCP.2024.25.5.1649 -
Acta Cirurgica Brasileira 2024To evaluate the inductive capacity of F18 bioglass putty on the induced membrane technique in a segmental bone defect of the rabbit's radius.
PURPOSE
To evaluate the inductive capacity of F18 bioglass putty on the induced membrane technique in a segmental bone defect of the rabbit's radius.
METHODS
Ten female Norfolk at 24 months of age were used. The animals were randomly separated based on postoperative time points: five rabbits at 21 and four at 42 days. A 1-cm segmental bone defect was created in both radii. The bone defects were filled with an F18 bioglass putty.
RESULTS
Immediate postoperative radiographic examination revealed the biomaterial occupying the segmental bone defect as a well-defined radiopaque structure with a density close to bone tissue. At 21 and 42 days after surgery, a reduction in radiopacity and volume of the biomaterial was observed, with particle dispersion in the bone defect region. Histologically, the induced membrane was verified in all animals, predominantly composed of fibrocollagenous tissue. In addition, chondroid and osteoid matrices undergoing regeneration, a densely vascularized tissue, and a foreign body type reaction composed of macrophages and multinucleated giant cells were seen.
CONCLUSIONS
the F18 bioglass putty caused a foreign body-type inflammatory response with the development of an induced membrane without expansion capacity to perform the second stage of the Masquelet technique.
Topics: Animals; Rabbits; Female; Ceramics; Bone Regeneration; Radius; Bone Substitutes; Biocompatible Materials; Reproducibility of Results; Time Factors; Random Allocation; Membranes, Artificial
PubMed: 38808817
DOI: 10.1590/acb392424 -
BMC Musculoskeletal Disorders May 2024To digitally measure the fixation trajectory of anatomical plates used in the combined reduction of quadrilateral acetabular fractures via the posterior approach, and to...
OBJECTIVE
To digitally measure the fixation trajectory of anatomical plates used in the combined reduction of quadrilateral acetabular fractures via the posterior approach, and to develop anatomical plates that align with the characteristics of the pelvis in the Chinese population.
METHODS
Pelvic computed tomography (CT) data from 102 adult patients were collected at the Affiliated Hospital of Zunyi Medical University. This group included 51 males and 51 females, aged between 20 and 60 years. Using Mimics software (version 21.0), a three-dimensional model of each pelvic data point was reconstructed. The fixation path for the combined reset anatomical steel plate was drawn, where the curves on the fixation path were approximated as arcs. The radius of curvature and length of these curves were measured, and an anatomical steel plate was designed to best fit the pelvic structure.
RESULTS
The combined anatomical reduction plate fixation system for quadrilateral acetabular fractures using a posterior approach consisted of two parts: a locking plate and a reduction plate. The posterior wall region (r2), ischial region (r3), quadrilateral region (r4), and bending region (r5), and the total length of the reduction plate were significantly smaller in females (P < 0.05). Similarly, the posterior wall region (R3), distal posterior wall region (R4), and the total length of the locking plate were significantly smaller in females (P < 0.05). Additionally, the anterior superior iliac spine side (r1) and the total length of the T-shaped auxiliary plate were significantly smaller in females (P < 0.05). The bending angle (< A) was also significantly smaller in females (P < 0.05).
CONCLUSIONS
The pelvic surface structure is irregular and varies greatly among individuals.Compared to the traditional steel plate, The combined reduction anatomical plate designed in this study demonstrated high precision and improved conformity to the anatomical structure of the pelvis.
Topics: Humans; Female; Male; Bone Plates; Acetabulum; Adult; Middle Aged; Fracture Fixation, Internal; Fractures, Bone; Young Adult; Tomography, X-Ray Computed; Imaging, Three-Dimensional
PubMed: 38807120
DOI: 10.1186/s12891-024-07522-x -
Scientific Reports May 2024Supercritical flows in channel bends, e.g., in steep streams, chute spillways, and flood and sediment bypass tunnels (SBTs), experience cross-waves, which undulate the...
Supercritical flows in channel bends, e.g., in steep streams, chute spillways, and flood and sediment bypass tunnels (SBTs), experience cross-waves, which undulate the free surface. The designs of these hydraulic structures and flood protection retaining structures in streams necessitate computing the locations and water depths of the wave extrema. This study numerically and experimentally investigates the water surface profiles along the sidewalls, the wave extrema flow depths, and their angular locations in a narrow channel bend model of the Solis SBT in Switzerland. The 0.2 m wide and 16.75 m long channel has a bend of 6.59 m radius and 46.5° angle of deviation. The tested flow conditions produced Froude numbers ≈ 2 and aspect ratios ranging from 1.14 to 1.83. Two-phase flow simulations were performed in OpenFOAM using the RNG k-ε turbulence closure model and the volume-of-fluid method. The simulated angular locations of the first wave extrema and the corresponding flow depths deviate marginally, within ± 6.3% and ± 2.1%, respectively, from the experimental observations, which signifies good predictions using the numerical model. Larger deviations, especially for the angular locations of the wave extrema, are observed for the existing analytical and empirical approaches. Therefore, the presented numerical approach is a suitable tool in designing the height of the hydraulic structures with bends and conveying supercritical flows. In the future, the model's application shall be extended to the design of the height and location of retaining walls, embankments, and levees in steep natural streams with bends.
PubMed: 38806520
DOI: 10.1038/s41598-024-61297-8 -
Scientific Reports May 2024COVID-19 is a global pandemic that caused a dramatic loss of human life worldwide, leading to accelerated research for antiviral drug discovery. Herbal medicine is one...
COVID-19 is a global pandemic that caused a dramatic loss of human life worldwide, leading to accelerated research for antiviral drug discovery. Herbal medicine is one of the most commonly used alternative medicine for the prevention and treatment of many conditions including respiratory system diseases. In this study, a computational pipeline was employed, including network pharmacology, molecular docking simulations, and molecular dynamics simulations, to analyze the common phytochemicals of ginger rhizomes and identify candidate constituents as viral inhibitors. Furthermore, experimental assays were performed to analyze the volatile and non-volatile compounds of ginger and to assess the antiviral activity of ginger oil and hydroalcoholic extract. Network pharmacology analysis showed that ginger compounds target human genes that are involved in related cellular processes to the viral infection. Docking analysis highlighted five pungent compounds and zingiberenol as potential inhibitors for the main protease (M), spike receptor-binding domain (RBD), and human angiotensin-converting enzyme 2 (ACE2). Then, (6)-gingerdiacetate was selected for molecular dynamics (MD) simulations as it exhibited the best binding interactions and free energies over the three target proteins. Trajectories analysis of the three complexes showed that RBD and ACE2 complexes with the ligand preserved similar patterns of root mean square deviation (RMSD) and radius of gyration (Rg) values to their respective native structures. Finally, experimental validation of the ginger hydroalcoholic extract confirmed the existence of (6)-gingerdiacetate and revealed the strong antiviral activity of the hydroalcoholic extract with IC of 2.727 . Our study provides insights into the potential antiviral activity of (6)-gingerdiacetate that may enhance the host immune response and block RBD binding to ACE2, thereby, inhibiting SARS-CoV-2 infection.
Topics: Zingiber officinale; Molecular Docking Simulation; Antiviral Agents; Humans; Molecular Dynamics Simulation; SARS-CoV-2; Plant Extracts; COVID-19 Drug Treatment; Network Pharmacology; Angiotensin-Converting Enzyme 2; Coronavirus 3C Proteases; COVID-19; Spike Glycoprotein, Coronavirus
PubMed: 38802394
DOI: 10.1038/s41598-024-60721-3 -
Nature Communications May 2024Elastic turbulence is the chaotic fluid motion resulting from elastic instabilities due to the addition of polymers in small concentrations at very small Reynolds ( )...
Elastic turbulence is the chaotic fluid motion resulting from elastic instabilities due to the addition of polymers in small concentrations at very small Reynolds ( ) numbers. Our direct numerical simulations show that elastic turbulence, though a low phenomenon, has more in common with classical, Newtonian turbulence than previously thought. In particular, we find power-law spectra for kinetic energy E(k) ~ k and polymeric energy E(k) ~ k, independent of the Deborah (De) number. This is further supported by calculation of scale-by-scale energy budget which shows a balance between the viscous term and the polymeric term in the momentum equation. In real space, as expected, the velocity field is smooth, i.e., the velocity difference across a length scale r, δu ~ r but, crucially, with a non-trivial sub-leading contribution r which we extract by using the second difference of velocity. The structure functions of second difference of velocity up to order 6 show clear evidence of intermittency/multifractality. We provide additional evidence in support of this intermittent nature by calculating moments of rate of dissipation of kinetic energy averaged over a ball of radius r, ε, from which we compute the multifractal spectrum.
PubMed: 38802336
DOI: 10.1038/s41467-024-48460-5 -
ACS Physical Chemistry Au May 2024Layered intercalation compounds, where atoms or molecules (intercalants) are inserted into layered materials (hosts), hold great potential for diverse applications....
Layered intercalation compounds, where atoms or molecules (intercalants) are inserted into layered materials (hosts), hold great potential for diverse applications. However, the lack of a systematic understanding of stable host-intercalant combinations poses challenges in materials design due to the vast combinatorial space. In this study, we performed first-principles calculations on 9024 compounds, unveiling a novel linear regression equation based on the principle of hard and soft acids and bases. This equation, incorporating the intercalant ion formation energy and ionic radius, quantitatively reveals the stability factors. Additionally, employing machine learning, we predicted regression coefficients from host properties, offering a comprehensive understanding and a predictive model for estimating the intercalation energy. Our work provides valuable insights into the energetics of layered intercalation compounds, facilitating targeted materials design.
PubMed: 38800725
DOI: 10.1021/acsphyschemau.3c00063