In silico assessment of biocompatibility and toxicity: molecular docking and dynamics simulation of PMMA-based dental materials for interim prosthetic restorations.

AIM: This study aimed to comprehensively assess the biocompatibility and toxicity profiles of poly(methyl methacrylate) (PMMA) and its monomeric unit, methyl methacrylate (MMA), crucial components in dental materials for interim prosthetic restorations. METHODOLOGY: Molecular docking was employed to predict the binding affinities, energetics, and steric features of MMA and PMMA with selected receptors involved in bone metabolism and tissue development, including RANKL, Fibronectin, BMP9, NOTCH2, and other related receptors. The HADDOCK standalone version was utilized for docking calculations, employing a Lamarckian genetic algorithm to explore the conformational space of ligand-receptor interactions. Furthermore, molecular dynamics (MD) simulations over 100 nanoseconds were conducted using the GROMACS package to evaluate dynamic actions and structural stability. The LigandScout was utilized for pharmacophore modeling, which employs a shape-based screening approach to identify potential ligand binding sites on protein targets. RESULTS: The molecular docking studies elucidated promising interactions between PMMA and MMA with key biomolecular targets relevant to dental applications. MD simulation results provided strong evidence supporting the structural stability of PMMA complexes over time. Pharmacophore modeling highlighted the significance of carbonyl and hydroxyl groups as pharmacophoric features, indicating compounds with favorable biocompatibility profiles. CONCLUSION: This study underscores the potential of PMMA in dental applications, emphasizing its structural stability, molecular interactions, and safety considerations. These findings lay a foundation for future advancements in dental biomaterials, guiding the design and optimization of materials for enhanced biocompatibility. Future directions include experimental validation of computational findings and the development of PMMA-based dental materials with improved biocompatibility and clinical performance.

Comprehensive machine learning models for predicting therapeutic targets in type 2 diabetes utilizing molecular and biochemical features in rats.

Introduction: With the increasing prevalence of type 2 diabetes mellitus (T2DM), there is an urgent need to discover effective therapeutic targets for this complex condition. Coding and non-coding RNAs, with traditional biochemical parameters, have shown promise as viable targets for therapy. Machine learning (ML) techniques have emerged as powerful tools for predicting drug responses. Method: In this study, we developed an ML-based model to identify the most influential features for drug response in the treatment of type 2 diabetes using three medicinal plant-based drugs (Rosavin, Caffeic acid, and Isorhamnetin), and a probiotics drug (Z-biotic), at different doses. A hundred rats were randomly assigned to ten groups, including a normal group, a streptozotocin-induced diabetic group, and eight treated groups. Serum samples were collected for biochemical analysis, while liver tissues (L) and adipose tissues (A) underwent histopathological examination and molecular biomarker extraction using quantitative PCR. Utilizing five machine learning algorithms, we integrated 32 molecular features and 12 biochemical features to select the most predictive targets for each model and the combined model. Results and discussion: Our results indicated that high doses of the selected drugs effectively mitigated liver inflammation, reduced insulin resistance, and improved lipid profiles and renal function biomarkers. The machine learning model identified 13 molecular features, 10 biochemical features, and 20 combined features with an accuracy of 80% and AUC (0.894, 0.93, and 0.896), respectively. This study presents an ML model that accurately identifies effective therapeutic targets implicated in the molecular pathways associated with T2DM pathogenesis.

Impact of Indocyanine Green Angiography on Postoperative Parathyroid Function: A Propensity Score Matching Study.

Background: Thyroidectomy constitutes an important portion of endocrine surgery procedures and is associated with various complications such as bleeding, recurrent laryngeal nerve injury, and postoperative hypoparathyroidsm. Effective parathyroid preservation during thyroid surgery is crucial for patient well-being, with current strategies heavily reliant on surgeon experience. Among various methods, Indocyanine Green Angiography (ICGA) offers a promising method for intraoperative assessment of parathyroid gland perfusion. Methods: In a retrospective study, patients undergoing bilateral thyroidectomy from January 2021 to January 2023 were analyzed, excluding those with previous thyroidectomy, parathyroid disease, or chronic kidney disease. The study compared a control group (n = 175) with an ICGA group (n = 120), using propensity score matching for statistical analysis. Matched cohorts included 120 patients in each group. The primary outcome of this study was identified as temporary postoperative hypoparathyroidism, with secondary outcomes including the rate of parathyroid reimplantation and the incidence of permanent postoperative hypoparathyroidism. Results: The ICGA group showed significantly more parathyroid autotransplantations (p < 0.01). While not statistically significant, the control group had a higher incidence of temporary postoperative hypoparathyroidism (p < 0.09). Rates of hypocalcemia on postoperative day 1 and permanent hypocalcemia were similar. Subgroup analysis indicated more postoperative day 1 hypoparathyroidism in the control group during central neck dissections (p < 0.049). Conclusions: Intraoperative ICGA use correlated with higher parathyroid autotransplantation and suggested reduced postoperative hypoparathyroidism. Changes in fluorescence intensity following a second ICG injection may provide an objective method to assess parathyroid perfusion. Further large-scale studies are needed to fully understand ICGA's impact on parathyroid preservation.

Optimizing thin-film silicon solar cells with nanostructured TiO2 and a silver back reflector for enhanced energy conversion efficiency.

This paper investigates the improvement of energy conversion efficiency in thin-film silicon solar cells by employing periodic nanostructures of T i O 2 on the silicon active layer and a back reflector featuring periodic nanostructures of silver. The objective is to increase the optical path length, enhance absorption probability for longer wavelengths, and subsequently improve solar cell performance. Three silicon-based solar cell configurations are proposed and simulated using the finite difference time domain (FDTD) method to assess their performance. Electrical characteristics are obtained through the drift-diffusion method. The resulting short-circuit current density increased from 40.93 to 65.28 to 95.373m A/c m 2 for the three cells, leading to significant improvements in conversion efficiency with observed values of 20.39%, 33.26%, and 47.28%, respectively, in the optimized structures. Furthermore, we compare the simulation results of the three structures with those of a reference structure and several structures previously proposed in the literature.

The association between genetic factors and temporomandibular disorders: A systematic literature review.

OBJECTIVE: This study aimed to investigate the correlation between genetic factors and the occurrence and progression of temporomandibular disorders (TMDs) using a comprehensive review and meta-analysis. DESIGN: A comprehensive search was conducted using the ScienceDirect, PubMed, Cochrane Library, Dimensions, and Emerald databases. A reviewer selected the study using modified PICO criteria, considering human subjects with TMDs, comparing different genetic factors among TMD and non-TMD patients, and reporting TMD signs and symptoms as outcomes. The methodological standards of the eligible papers were assessed using the Joanna Briggs Institute (JBI) Critical Appraisal Checklist for Non-randomized Experimental Investigations. Information was collected methodically and examined. RESULTS: The electronic database search yielded 851 articles, 19 of which were included in this study. The data analysis showed a significant influence of genetic factors, such as polymorphisms and gene differences, on the development of TMD signs and symptoms, such as myofascial pain, chronic pain, and disc displacement. In addition, gene polymorphism significantly influenced TMD development, with an odds ratio of 2.46 (1.93-3.14) and p of 0.00001. CONCLUSIONS: Genetic factors significantly influenced TMD signs and symptoms, and genetic polymorphisms significantly influenced TMD onset and progression. Further research should be conducted in diverse settings with larger sample sizes to verify and validate these findings.

Comparative efficacy of photobiomodulation on osseointegration in dental implants: A systematic review and meta-analysis.

AIM: This study aimed to assess the effectiveness of photobiomodulation therapy (PBM) in enhancing bone integration with dental implants. METHOD: PubMed, ScienceDirect, the Cochrane Library, Scopus, and Google Scholar were searched. Studies assessing PBM effectiveness with defined intervention/control groups were included, while those lacking specified laser types, involving severe maxillofacial defects or surgery, and not reporting outcomes related to dental implant osseointegration post-PBM therapy were excluded. The studies' risk of bias was assessed using Robvis for randomized controlled trials (RCTs) and ROBINS-I for non-RCTs. The meta-analysis was conducted utilizing a random-effects model at a significance level of 0.01. RESULTS: The study reviewed 26 papers involving 571 patients undergoing dental implant procedures with PBM/Low-Level Laser Therapy (LLLT) or placebo/control. Implant stability quotients (ISQ) analysis showed a non-significant difference (p = 0.06, mean difference: 1.02, 95 % CI: 0.28 to 1.75, I2=28 %), while the Periotest method indicated significant improvement in stability (p < 0.01, mean difference: -0.51, 95 % CI: -0.78 to -0.24, I2=71 %). PBM resulted in a significant bone density increase (p < 0.01, mean difference: 26, 95 % CI: 6.93 to 45.06, I2=91 %), but marginal bone loss showed no significant difference (p = 0.11, mean difference: 0.00, 95 % CI: -0.06 to 0.05, I2=45 %). Implant survival rate did not significantly differ (p = 0.73, mean difference: 1.56, 95 % CI: 0.38 to 6.46, I2=0 %). Most studies raised concerns regarding randomization. CONCLUSION: PBM could improve implant stability, as assessed with Periotest, and increase bone density, enhancing osseointegration. However, implant stability assessed with ISQ, marginal bone loss, and implant survival rate were comparable between the study groups.

Dental biomaterials redefined: molecular docking and dynamics-driven dental resin composite optimization.

BACKGROUND: Dental resin-based composites are widely recognized for their aesthetic appeal and adhesive properties, which make them integral to modern restorative dentistry. Despite their advantages, adhesion and biomechanical performance challenges persist, necessitating innovative strategies for improvement. This study addressed the challenges associated with adhesion and biomechanical properties in dental resin-based composites by employing molecular docking and dynamics simulation. METHODS: Molecular docking assesses the binding energies and provides valuable insights into the interactions between monomers, fillers, and coupling agents. This investigation prioritizes SiO2 and TRIS, considering their consistent influence. Molecular dynamics simulations, executed with the Forcite module and COMPASS II force field, extend the analysis to the mechanical properties of dental composite complexes. The simulations encompassed energy minimization, controlled NVT and NPT ensemble simulations, and equilibration stages. Notably, the molecular dynamics simulations spanned a duration of 50 ns. RESULTS: SiO2 and TRIS consistently emerged as influential components, showcasing their versatility in promoting solid interactions. A correlation matrix underscores the significant roles of van der Waals and desolvation energies in determining the overall binding energy. Molecular dynamics simulations provide in-depth insights into the mechanical properties of dental composite complexes. HEMA-SiO2-TRIS excelled in stiffness, BisGMA-SiO2-TRIS prevailed in terms of flexural strength, and EBPADMA-SiO2-TRIS offered a balanced combination of mechanical properties. CONCLUSION: These findings provide valuable insights into optimizing dental composites tailored to diverse clinical requirements. While EBPADMA-SiO2-TRIS demonstrates distinct strengths, this study emphasizes the need for further research. Future investigations should validate the computational findings experimentally and assess the material's response to dynamic environmental factors.

A novel method for the evaluation of right ventricular dysfunction in acute pulmonary embolism: Myocardial work indices.

PURPOSE: The presence of right ventricular dysfunction indicates a higher risk status in patients with pulmonary embolism (PE). The RV strain evaluated by speckle-tracking echocardiography seems to be more reliable method in the evaluation of RV dysfunction as compared to standard echocardiographic measures. In this study, we aimed to determine the value of myocardial-work indices in evaluating serial changes of RV function in acute PE. METHODS: Our study comprised 83 consecutive acute PE patients who admitted to our tertiary cardiovascular hospital. Echocardiography was performed within the first 24-hours of hospitalization, and RV and LV myocardial-work parameters were obtained along with standard echocardiographic parameters. The change in the RV/LVr detected on tomography was selected as the primary outcome measure, and its' predictors were analyzed with classical linear regression and a generalized additive model (GAM). RESULTS: Among the LV-RV strain and myocardial work parameters, the RV global longitudinal strain (GLS) has borderline statistical significance in predicting the RV/LVr change whereas the RV global work efficiency (RV-GWE) strongly predicted RV/LVr change (p: 0.049 and <0.001, respectively). CONCLUSION: In this study, classical linear regression and GAM analyses showed that RV-GWE seems to offer a better prediction of RV/LVr change in patients with acute PE.

Impact of 3D imaging techniques and virtual patients on the accuracy of planning and surgical placement of dental implants: A systematic review.

Aim: The integration of advanced technologies, including three-dimensional (3D) imaging modalities and virtual simulations, has significantly influenced contemporary approaches to preoperative planning in implant dentistry. Through a meticulous analysis of relevant studies, this review synthesizes findings related to accuracy outcomes in implant placement facilitated by 3D imaging in virtual patients. Methods: A comprehensive literature search was conducted across relevant databases to identify relevant studies published to date. The inclusion criteria were studies utilizing 3D imaging techniques, virtual patients, and those focusing on the accuracy of dental implant planning and surgical placement. The selected studies were critically appraised for their methodological quality. Results: After a rigorous analysis, 21 relevant articles were included out of 3021 articles. This study demonstrates the versatility and applicability of these technologies in both in vitro and in vivo settings. Integrating Computer-Aided Design/Computer-Aided Manufacturing (CAD/CAM), cone bean computed tomography (CBCT), and advanced 3D reconstruction methodologies showcases a trend toward enhanced precision in implant planning and placement. Notably, the evaluation parameters varied, encompassing distances, discrepancies, and deviations in the implant placement. The ongoing integration of systems such as dynamic navigation systems, augmented reality, and sophisticated software platforms shows a promising trajectory for the continued refinement of virtual reality applications in dental implantology, providing valuable insights for future research and clinical implementation. Moreover, using stereolithographic surgical guides, virtual planning with CBCT data, and 3D-printed templates consistently demonstrates enhanced precision in dental implant placement compared to traditional methods. Conclusion: The synthesis of the available evidence underscores the substantial positive impact of 3D imaging techniques and virtual patients on dental implant planning and surgical placement accuracy. Utilizing these technologies contributes to a more personalized and precise approach that enhances overall treatment outcomes. Future research directions and potential refinements to the application of these technologies in clinical practice should be discussed.

Sonographic Evaluation of Nigerian Women with Mammographic Focal Asymmetric Density.

BACKGROUND AND OBJECTIVE: Focal asymmetric breast densities (FABD) present a diagnostic challenge concerning the need for a further histologic workup to rule out malignancy. We therefore aim to correlate ultrasonography and mammographic findings in women with FABD and evaluate the use of ultrasonography as a workup tool. METHODOLOGY: This is a retrospective study of women who underwent targeted breast sonography due to FABD with a mammogram in a private diagnostic centre in Abuja over three years (2016-2018). Demographic details, clinical indication, mammographic and ultrasonography features were documented and statistical analysis was done using SAS software version 9.3 with the statistical level of significance set at 0.05. RESULT: The age range of 44 patients was 32-69 years with a majority (79.5%) presenting for screening mammography. The predominant breast density pattern in those <60 years was heterogeneous (ACR C). FABD in mammography was noted mostly in the upper outer quadrant and retro-areolar regions (34.1 and 38.6%). Ultrasonography findings were normal breast tissue (56.8%), 4 simple cysts, 1 abscess, 4 solid masses, 2 focal fibrocystic changes, and 4 cases of duct ectasia. Twenty-nine (65.9%) of the abnormal cases were on the same side as the mammogram, while all the incongruent cases were recorded in heterogeneously dense breasts (ACR C). Final BIRADS Scores on USS showed that 41(93.2%) of mammographic FABD had normal and benign findings while only 2(4.6%) had sonographic features of malignancy. CONCLUSION: Breast ultrasonography allows for optimal lesion characterization and is a veritable tool in the workup of patients with focal asymmetric breast densities with the majority presenting as normal breast tissue and benign pathologies.

CONTEXTE ET OBJECTIF: Les densités asymétriques mammographiques focales mammographiques, FABD présentent un défi diagnostique en ce qui concerne la nécessité d'un examen histologique supplémentaire pour exclure une tumeur maligne. Nous visons donc à corréler les résultats échographiques et mammographiques chez les femmes ayant une densité mammaire focale asymétrique et à établir la nécessité d'un bilan plus approfondi. METHODOLOGIE: Une étude rétrospective de 44 femmes ayant subi une échographie ciblée du sein en raison de FABD à la mammographie dans un centre de diagnostic privé à Abuja sur trois ans (2016-2018) Les détails démographiques, les présentations cliniques, les caractéristiques mammographiques et échographiques ont été documentés et analysés statistiquement fait à l'aide du logiciel SAS version 9.3 avec un niveau de signification statistique fixé à 0,05. RESULTAT: La tranche d'âge des patients était de 32 à 69 ans (SD 1), la majorité (79,5%) se présentant pour une mammographie de dépistage. Le schéma de densité mammaire prédominant chez les moins de 60 ans était hétérogène (ACR C). FABD en mammographie a presque la même distribution dans le quadrant externe supérieur et les régions rétroaréolaires (38,4 vs 36,8%). Les résultats échographiques étaient: tissu mammaire normal (65,9%), 4 kystes simples, 1 kyste complexe, 4 masses solides, 2 fibrokystiques focales et 4 cas d'ectasie canalaire.29 (65,9%) des cas anormaux étaient du même côté que la mammographie, alors que tous les cas incongruents ont été enregistrés dans des seins denses de manière hétérogène (ACR C). Les scores finaux BIRADS sur USS ont montré que 41 (93,2%) des FABD mammographiques avaient des résultats normaux et bénins, tandis que seulement 2 (4,6%) avaient des caractéristiques échographiques de malignité. CONCLUSION: L'échographie mammaire permet une caractérisation optimale des lésions et constitue un véritable outil dans le bilan des patientes présentant des densités mammaires asymétriques focales dont la majorité se présente comme un tissu mammaire normal et des pathologies bénignes. MOTS CLES: Sein, Asymétrie focale, Échographie, Mammographie.

Mapping the research landscape of nanoparticles and their use in denture base resins: a bibliometric analysis.

BACKGROUND: Nanoparticles are increasingly used in dentistry for various applications, including enhancing the mechanical properties of denture base resins. This study aimed to comprehensively review and analyze the research landscape of nanoparticles and their effect on the flexural strength of denture base resins to identify key research areas and trends and to highlight the importance of collaboration between authors and institutions. METHODS: A Bibliometric Analysis was conducted using the Keywords "Nanoparticle*" AND "Denture*" OR "CAD/CAM." The literature search from the WOS database was restricted to the publication years 2011 to 2022. RESULTS: Key findings encompass an increase in research publications but a decline in citations. Saudi Arabia, China, and Iraq led this research, with specific institutions excelling. Notable journals with high impact factors were identified. Authorship patterns show variations in citation impact. Additionally, keyword analysis revealed that current research trends offer insights into influential authors and their networks. CONCLUSIONS: The analysis of nanoparticles and denture base resins reveals a dynamic and evolving landscape that emphasizes the importance of collaboration, staying current with research trends, and conducting high-quality research in this ever-evolving domain.

Knowledge, Attitudes, and Practices Toward Retinopathy of Prematurity Among Neonatal Intensive Care Nurses: A Cross-sectional Study.

It is important to study the awareness of retinopathy of prematurity (ROP) among neonatal care nurses in hospitals. Unfortunately, there is a lack of studies conducted among nurses on this subject in Palestine. Thus, this study purposed to assess the knowledge, attitudes, and practices toward ROP among neonatal intensive care nurses in Palestine. A cross-sectional was used to conduct this study. A convenience sampling method was utilized to recruit 289 neonate intensive care nurses working in private and governmental hospitals. The findings showed that around 48.0% of the nurses had low knowledge about preventing ROP. Most of the nurses (78%) reported a neutral attitude toward preventing ROP. Moreover, overall nurses' practices regarding ROP were fair (57.1%). There was a difference in practices regarding ROP according to the health sector (P < .05), in which the private sector had better practices compared to the governmental sector. Additionally, there was a significant difference in knowledge regarding ROP according to educational level (P < .05). Also, a significant difference was found in knowledge and practices regarding ROP according to nurses' experience. Attitudes and practices were the main significant predictors of knowledge (B = 0.153, P < .05; B = 0.172, P < .05, respectively). Knowledge and practices were the main predictors of attitudes (B = 0.126, P < .05; B = 469, P < .001), respectively. Knowledge, attitudes, and experience in neonate intensive care nurses were the main significant predictors of practices (B = 0.135, P < .05; B = 0.449, P < .001; B = 0.224, P < .05, respectively). It is necessary to develop an educational program and competency-based training programs for neonate intensive care nurses about ROP and implement preventive strategies.

Emotion regulation across psychiatric disorders.

OBJECTIVE: Difficulties with emotion regulation have been associated with multiple psychiatric conditions. In this study, we aimed to investigate emotional regulation difficulties in young adults who gamble at least occasionally (ie, an enriched sample), and diagnosed with a range of psychiatric disorders using the validated Difficulties in Emotion Regulation Scale (DERS). METHODS: A total of 543 non-treatment-seeking individuals who had engaged in gambling activities on at least 5 occasions within the previous year, aged 18-29 were recruited from general community settings. Diagnostic assessments included the Mini International Neuropsychiatric Inventory, Minnesota Impulsive Disorders Interview, attention-deficit/hyperactivity disorder World Health Organization Screening Tool Part A, and the Structured Clinical Interview for Gambling Disorder. Emotional dysregulation was evaluated using DERS. The profile of emotional dysregulation across disorders was characterized using Z-scores (those with the index disorder vs. those without the index disorder). RESULTS: Individuals with probable ADHD displayed the highest level of difficulties in emotional regulation, followed by intermittent explosive disorder, social phobia, and generalized anxiety disorder. In contrast, participants diagnosed with obsessive-compulsive disorder showed relatively lower levels of difficulties with emotional regulation. CONCLUSIONS: This study highlights the importance of recognizing emotional dysregulation as a trans-diagnostic phenomenon across psychiatric disorders. The results also reveal differing levels of emotional dysregulation across diagnoses, with potential implications for tailored treatment approaches. Despite limitations such as small sample sizes for certain disorders and limited age range, this study contributes to a broader understanding of emotional regulation's role in psychiatric conditions.

Quantum mechanical analysis of yttrium-stabilized zirconia and alumina: implications for mechanical performance of esthetic crowns.

BACKGROUND: Yttrium-stabilized zirconia (YSZ) and alumina are the most commonly used dental esthetic crown materials. This study aimed to provide detailed information on the comparison between yttrium-stabilized zirconia (YSZ) and alumina, the two materials most often used for esthetic crowns in dentistry. METHODOLOGY: The ground-state energy of the materials was calculated using the Cambridge Serial Total Energy Package (CASTEP) code, which employs a first-principles method based on density functional theory (DFT). The electronic exchange-correlation energy was evaluated using the generalized gradient approximation (GGA) within the Perdew (Burke) Ernzerhof scheme. RESULTS: Optimization of the geometries and investigation of the optical properties, dynamic stability, band structures, refractive indices, and mechanical properties of these materials contribute to a holistic understanding of these materials. Geometric optimization of YSZ provides important insights into its dynamic stability based on observations of its crystal structure and polyhedral geometry, which show stable configurations. Alumina exhibits a distinctive charge, kinetic, and potential (CKP) geometry, which contributes to its interesting structural framework and molecular-level stability. The optical properties of alumina were evaluated using pseudo-atomic computations, demonstrating its responsiveness to external stimuli. The refractive indices, reflectance, and dielectric functions indicate that the transmission of light by alumina depends on numerous factors that are essential for the optical performance of alumina as a material for esthetic crowns. The band structures of both the materials were explored, and the band gap of alumina was determined to be 5.853 eV. In addition, the band structure describes electronic transitions that influence the conductivity and optical properties of a material. The stability of alumina can be deduced from its bandgap, an essential property that determines its use as a dental material. Refractive indices are vital optical properties of esthetic crown materials. Therefore, the ability to understand their refractive-index graphs explains their transparency and color distortion through how the material responds to light..The regulated absorption characteristics exhibited by YSZ render it a highly attractive option for the development of esthetic crowns, as it guarantees minimal color distortion. CONCLUSION: The acceptability of materials for esthetic crowns is strongly determined by mechanical properties such as elastic stiffness constants, Young's modulus, and shear modulus. YSZ is a highly durable material for dental applications, owing to its superior mechanical strength.

Enhanced photoelectrochemical water splitting by a 3D hierarchical sea urchin-like structure: ZnO nanorod arrays on TiO2hollow hemisphere.

A hierarchical sea urchin-like hybrid metal oxide nanostructure of ZnO nanorods deposited on TiO2porous hollow hemispheres with a thin zinc titanate interface layer is specifically designed and synthesized to form a combined type I straddling and type II staggered junctions. The HHSs, synthesized by electrospinning, facilitate light trapping and scattering. The ZnO nanorods offer a large surface area for improved surface oxidation kinetics. The interface layer of zinc titanate (ZnTiO3) between the TiO2HHSs and ZnO nanorods regulates the charge separation in a closely coupled hierarchy structure of ZnO/ZnTiO3/TiO2. The synergistic effects of the improved light trapping, charge separation, and fast surface reaction kinetics result in a superior photoconversion efficiency of 1.07% for the photoelectrochemical water splitting with an outstanding photocurrent density of 2.8 mA cm-2at 1.23 V versus RHE.

New Theobromine Apoptotic Analogue with Anticancer Potential Targeting the EGFR Protein: Computational and In Vitro Studies.

AIM: The aim of this study was to design and examine a novel epidermal growth factor receptor (EGFR) inhibitor with apoptotic properties by utilizing the essential structural characteristics of existing EGFR inhibitors as a foundation. METHOD: The study began with the natural alkaloid theobromine and developed a new semisynthetic derivative (T-1-PMPA). Computational ADMET assessments were conducted first to evaluate its anticipated safety and general drug-likeness. Deep density functional theory (DFT) computations were initially performed to validate the three-dimensional (3D) structure and reactivity of T-1-PMPA. Molecular docking against the EGFR proteins was conducted to investigate T-1-PMPA's binding affinity and inhibitory potential. Additional molecular dynamics (MD) simulations over 200 ns along with MM-GPSA, PLIP, and principal component analysis of trajectories (PCAT) experiments were employed to verify the binding and inhibitory properties of T-1-PMPA. Afterward, T-1-PMPA was semisynthesized to validate the proposed design and in silico findings through several in vitro examinations. RESULTS: DFT studies indicated T-1-PMPA's reactivity using electrostatic potential, global reactive indices, and total density of states. Molecular docking, MD simulations, MM-GPSA, PLIP, and ED suggested the binding and inhibitory properties of T-1-PMPA against the EGFR protein. The in silico ADMET predicted T-1-PMPA's safety and general drug-likeness. In vitro experiments demonstrated that T-1-PMPA effectively inhibited EGFRWT and EGFR790m, with IC50 values of 86 and 561 nM, respectively, compared to Erlotinib (31 and 456 nM). T-1-PMPA also showed significant suppression of the proliferation of HepG2 and MCF7 malignant cell lines, with IC50 values of 3.51 and 4.13 µM, respectively. The selectivity indices against the two cancer cell lines indicated the overall safety of T-1-PMPA. Flow cytometry confirmed the apoptotic effects of T-1-PMPA by increasing the total percentage of apoptosis to 42% compared to 31, and 3% in Erlotinib-treated and control cells, respectively. The qRT-PCR analysis further supported the apoptotic effects by revealing significant increases in the levels of Casp3 and Casp9. Additionally, T-1-PMPA controlled the levels of TNFα and IL2 by 74 and 50%, comparing Erlotinib's values (84 and 74%), respectively. CONCLUSION: In conclusion, our study's findings suggest the potential of T-1-PMPA as a promising apoptotic anticancer lead compound targeting the EGFR.

Antibacterial effect of Moringa oleifera on Staphylococcus aureus and Pseudomonas aeruginosa isolated from raw milk and some dairy products with special reference to biofilm gene expression.

Background: Pseudomonas aeruginosa (P. aeruginosa) and Staphylococcus aureus (S. aureus) are well defined as food poisoning pathogens that are highly resistant and need continuous studies. Aim: The purpose of the work was to examine phenotypic and genotypic characteristics of both P. aeruginosa and S. aureus, and treatment trials with medicinal plants. Methods: Samples were examined for isolation of P. aeruginosa and S. aureus on selective media followed by biochemical confirmation, biofilm formation, genes detection, and expression of P. aeruginosa pslA biofilm gene was performed by quantitative real-time polymerase chain reaction after treatment with 0.312 mg/ml Moringa oleifera aqueous extract as a minimum inhibitory concentration. Results: The highest isolation rate of P. aeruginosa was 20% from both raw milk and Kariesh cheese, followed by 16% and 12% from ice cream and processed cheese, respectively, while the highest isolation rate of S. aureus was 36% from raw milk followed by 28% in ice cream and 16% in both Kariesh cheese and processed cheese. 30% of P. aeruginosa isolates were biofilm producers, while only 21% of S. aureus isolates were able to produce biofilm. The P. aeruginosa isolates harbor virulence-associated genes nan1, exoS, toxA, and pslA at 100%, 80%, 40%, and 40%, respectively. Staphylococcus aureus SEs genes were examined in S. aureus strains, where SEA and SEB genes were detected with 60%, but no isolate harbored SEC, SED, or SEE. The significant fold change of P. aeruginosa pslA expression was 0.40332 after treatment with M. oleifera aqueous extract. Conclusion: Pseudomonas aeruginosa and S. aureus harbor dangerous virulence genes that cause food poisoning, but M. oleifera extract could minimize their action.

Bridging the Gaps: The Transformative Effect of Coronavirus Disease 2019 (COVID-19) on Preventive Measures Among Medical and Health Sciences College Students in Madinah, Saudi Arabia.

Background The global impact of coronavirus disease 2019 (COVID-19) has disrupted the activities of medical and health profession education institutions. This study aimed to determine the impact of COVID-19 on medical and health profession education students' knowledge, attitudes, and practices toward preventive measures and their commitment to precautionary measures before, during, and after the pandemic. Materials and methods A cross-sectional study was carried out from January to March 2023 using an online, structured, validated questionnaire survey to gather information from medical and health sciences students from three universities, encompassing five colleges in Madinah, Saudi Arabia. The minimum required sample size was estimated using the Epi Info software as 380. The data was analyzed using IBM SPSS Statistics for Windows, Version 20.0 (Released 2011; IBM Corp., Armonk, New York, United States). Statistical tests including Student's t-test, chi-squared test, and analysis of variance (ANOVA) test were applied. Results The findings revealed that personal experiences with COVID-19 infection had a significant impact on students' attitudes and commitment to preventive measures (p<0.05). Among the participants, 172 students (45%) reported having contracted COVID-19. Students with clinical exposure showed a higher level of understanding and adherence to preventive measures (248 students, 68%), compared to pre-clinical students (198 students, 52%) (p<0.05). Positive attitudes were observed toward practices such as sneezing etiquette (289 students, 76%) and flu vaccination (314 students, 83%) (p<0.05). However, negative attitudes were observed toward mask-wearing (155 students, 41%) and social distancing (144 students, 38%), particularly among male students (p<0.05). Conclusion The study provided valuable insights into the impact of the COVID-19 pandemic on medical and health sciences students' knowledge, attitudes, and practices toward preventive measures and the importance of introducing COVID-19 prevention measures in the pre-clinical phase as well as mental health support to promote positive attitudes and enhance adherence to preventive measures.

Finite element analysis of stress distribution on residual root structure in socket shield procedure following immediate dental implant placement: an in vitro study.

BACKGROUND: The success of implants in the socket shield technique relies on stress experienced by root fragments within the socket. Although there is no consensus on optimal root fragment thickness, varying thicknesses and dynamic implant placement induce stress in various directions and degrees. This study aimed to assess biomechanical response and stress distribution across different root fragment thicknesses in the socket shield procedure. METHODS: This in vitro study was conducted to assess and compare the stress distribution on residual root structures of varying thicknesses positioned within the labial aspect of the maxillary incisor socket during immediate implant placement of standard dimensions. The procedure involved applying an insertional torque of 40 Ncm, and the analysis was conducted using finite element analysis software. RESULTS: Utilizing the Numerical Technique with Abaqus software for explicit dynamics, von Mises stress and principal strain were analyzed on the root structure and bone under nonlinear contact conditions during implant torque application. For Model A, a loading torque of 40 Ncm was applied vertically on the implant, along with a horizontal force of 20 N on the root structure and bone. Results indicated maximum stress of 12.68 MPa on the root structure with a thickness of 0.5 mm and 5.61 MPa on the bone, with principal strains of 6.82E-03 and 4.10E-03, respectively. In Model B, with a root structure thickness of 1.0 mm, the maximum stress increased to 19.70 MPa, while the bone stress rose to 9.51 MPa, with principal strains of 1.03E-02 and 6.09E-03. Model C, with a root structure thickness of 1.5 mm, exhibited a maximum stress of 21.58 MPa on the root and 10.12 MPa on the bone, with principal strains of 1.16E-02 and 6.10E-03. Lastly, in Model D, with a root structure thickness of 2.0 mm, the maximum stress on the root structure and bone escalated to 28.74 MPa and 11.38 MPa, respectively, with principal strains of 1.55E-02 and 8.31E-03. CONCLUSIONS: As the thickness of the shield increases (ranging from 0.5 to 2 mm) in socket shield procedures with immediate implant placement, both stress on the root fragment and bone and principal micro-strain escalate. However, employing a shield thickness within the range of 0.5 to 2 mm does not lead to any adverse stress generation on the residual root fragment. However, for enhanced safety, it is recommended to restrict the maximum diameter and extension of the root fragment to 1.5 mm when considering implant sizes and socket diameter for the socket shield technique.

Fontanellar bone - A rarity in pediatric cranial abnormalities.

Background: Fontanelles, membranous gaps in the infant skull, are integral for accommodating the expansion of the skull by the growing brain postnatally. The anterior fontanelle, situated at the frontal-parietal bone intersection, typically closes gradually within the first two years. Fontanellar bone, an exceedingly rare ossification anomaly of the anterior fontanelle, clinically mimics craniosynostosis. Case Description: We present the case of a 22-day-old male with an almost closed anterior fontanelle who underwent evaluation. Prenatal and postnatal history were unremarkable. Physical examination revealed a well-nourished infant with a nearly closed fontanelle but no other anomalies. The initial diagnosis was craniosynostosis; however, a head computed tomography scan revealed fontanellar bone. Consequently, a conservative management approach with regular follow-ups was adopted. Conclusion: This case provides valuable insights into fontanellar bone, emphasizing its consideration in differential diagnoses for almost closed anterior fontanelles. The report aims to enhance awareness and understanding of this rare condition, promoting accurate diagnosis and optimal patient outcomes.