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Abstract This study aimed to comprehensively investigate the degradation behavior of 3D printed polymethyl methacrylate (PMMA) dental materials, with a specific focus on the influential factors of temperature and moisture, by employing molecular dynamics simulations. Owing to their aesthetic properties, 3D-printed PMMA dental materials play a pivotal role in dental applications. However, understanding their degradation mechanisms, particularly in the context of temperature and moisture variations, is crucial for their long-term durability. A Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) was utilized for the molecular dynamics simulations. The simulation setup included temperature variations from 300 to 600 K and relative humidity (RH) levels ranging from 20 to 100%. Various mechanical properties and structural changes were analyzed to determine the degradation behavior. Energetic profiling during equilibration and the subsequent temperature variations were studied. The spatial distribution of the mean squared displacement, non-bond energy, Young’s modulus, bending stress, and volume expansion coefficient of the particles were quantitatively analyzed, revealing temperature- and moisture-dependent trends. The study concluded that temperature and moisture significantly affected the degradation behavior of 3D-printed PMMA dental materials. Higher temperatures and increased humidity levels contribute to reduced mechanical strength and altered structural properties, emphasizing the importance of controlling environmental conditions during fabrication.

This study investigates the consumption patterns, health perceptions, and demographic correlates of green tea and matcha consumption in Saudi Arabia, focusing on their implications for cardiovascular health, obesity, and diabetes management. A survey was conducted among participants, focusing on demographics, consumption patterns, health perceptions, and lifestyle habits. Statistical analysis, including regression modeling, was employed to explore the relationships between perception, health outcomes, frequency, and duration of consumption. Participants perceived green tea and matcha as beneficial for weight management, cardiovascular health, and, to a lesser extent, diabetes control. While these perceptions align with existing literature on the health benefits of polyphenols and caffeine found in green tea and matcha, there were notable disparities in consumption patterns, with many participants reporting infrequent consumption. This discrepancy between public perception and scientific evidence underscores the need for balanced health communication strategies. Furthermore, the study highlights the importance of considering individual variations in response to these beverages, as evidenced by reported side effects like irregular heartbeats. Overall, this study contributes to understanding the role of green tea and matcha in promoting cardiovascular health, managing obesity, and potentially mitigating diabetes risk factors in the Saudi Arabian context.

Abstract 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. Graphical Abstract

Abstract 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.

Background/Objectives: The rise of virtual bioequivalence studies has transformed the pharmaceutical landscape, enabling more efficient drug development processes. This systematic review aims to explore advancements in physiologically based pharmacokinetic (PBPK) modeling, its regulatory implications, and its role in achieving virtual bioequivalence, particularly for complex drug formulations. Methods: We conducted a systematic review of clinical trials using computational methods, particularly PBPK modeling, to carry out bioequivalence assessments. Eligibility criteria are emphasized during in silico modeling and pharmacokinetic simulations. Comprehensive literature searches were performed across databases such as PubMed, Scopus, and the Cochrane Library. A search strategy using key terms and Boolean operators ensured that extensive coverage was achieved. We adhered to the PRISMA guidelines in regard to the study selection, data extraction, and quality assessment, focusing on key characteristics, methodologies, outcomes, and regulatory perspectives from the FDA and EMA. Results: Our findings indicate that PBPK modeling significantly enhances the prediction of pharmacokinetic profiles, optimizing dosing regimens, while minimizing the need for extensive clinical trials. Regulatory agencies have recognized this utility, with the FDA and EMA developing frameworks to integrate in silico methods into drug evaluations. However, challenges such as study heterogeneity and publication bias may limit the generalizability of the results. Conclusions: This review highlights the critical need for standardized protocols and robust regulatory guidelines to facilitate the integration of virtual bioequivalence methodologies into pharmaceutical practices. By embracing these advancements, the pharmaceutical industry can improve drug development efficiency and patient outcomes, paving the way for innovative therapeutic solutions. Continued research and adaptive regulatory frameworks will be essential in navigating this evolving field.

Type 1 diabetes (T1D) is one of the world's health problems with a prevalence of 1.1 million for children and young adults under the age of 20. T1D is a health problem characterized by autoimmunity and the destruction of pancreatic cells that produce insulin. The available treatment is to maintain blood glucose within the desired normal range. To meet bolus and basal requirements, T1D patients may receive multiple daily injections (MDI) of fast-acting and long-acting insulin once or twice daily. In addition, insulin pumps can deliver multiple doses a day without causing injection discomfort in individuals with T1D. T1D patients have also monitored their blood glucose levels along with insulin replacement treatment using a continuous glucose monitor (CGM). However, this CGM has some drawbacks, like the sensor needs to be replaced after being inserted under the skin for seven days and needs to be calibrated (for some CGMs). The treatments and monitoring devices mentioned creating a lot of workloads to maintain blood glucose levels in individuals with T1D. Therefore, to overcome these problems, closed-loop artificial pancreas (APD) devices are widely used to manage blood glucose in T1D patients. Closed-loop APD consists of a glucose sensor, an insulin infusion device, and a control algorithm. This study reviews the progress of closed-loop artificial pancreas systems from the perspective of device properties, uses, testing procedures, regulations, and current market conditions.

The current outbreak of novel coronavirus disease (COVID-19) causes an alarming number of deaths in 221 countries around the world. Nowadays, there is no specific and effective drug regimen for curing COVID-19. Since the COVID-19 pandemic, several medicinal plants with promising results in the previous SARS-CoV could be used to treat SARS-CoV-2 infected patients. This work assesses proven medicinal plants as potential inhibitors against SARS-CoV-2 main protease (Mpro) and spike (S) receptors by employing in silico methods. Molecular docking studies and 3D structure-based pharmacophore modeling were performed to identify the molecular interactions of potential active molecules with the Mpro and (S) receptor of SARS-CoV-2. The drug-likeness and ADME properties were also predicted to support the drug-like nature of the selected active molecules. The results indicated that the most favorable ligand was Terrestriamide with (ΔG: ─8.70 kcal/mol; Ki: 0.417 μM) and (ΔG: ─7.02 kcal/mol; Ki: 7.21 μM) for Mpro and (S) receptor, respectively. Terrestriamide is also supported with a high drug-likeness value and appropriate ADME profile. Furthermore, to improve drug delivery, the cyclodextrin inclusion complex was calculated based on semi-empirical quantum mechanical methods. Terrestriamide/γ−cyclodextrin is the most favorable pathway of inclusion complex formation and could be used to treat COVID-19.