ArticleJournal of materials science. Materials in medicine2024
In silico assessment of biocompatibility and toxicity: molecular docking and dynamics simulation of PMMA-based dental materials for interim prosthetic restorations.
Article in Journal of materials science. Materials in medicine, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
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Who cites it
18 citing papers in PubMed.
- Graphene Oxide-Hydroxyapatite Nanocomposite Coatings and Extracellular Matrix Protein Interactions for Enhanced Osseointegration in Dental Implants.Journal of cellular and molecular medicine · 2026Article
- Bioactive Assessment of MMA-Based Dental Materials: Molecular Docking and Network Topology Analysis of Stress-Regulated Survival, Apoptosis, and Mechanotransduction Pathways.Current issues in molecular biology · 2026Article
- Biocompatibility and Cell Death Mechanisms Induced by PMMA-Based Dental Materials in Gingival Fibroblasts and OECM-1 Tumor Cells.Dentistry journal · 2026Article
- Integrative molecular simulations reveal NeuroAid II mechanisms in ischemic stroke through network pharmacology, molecular dynamics, and pharmacophore modeling.Scientific reports · 2026Article
- From structural insight to molecule: Integrative molecular simulations identify candidate pyruvate kinase activators.PloS one · 2026Article
- From Deep-Sea Natural Product to Optimized Therapeutics: Computational Design of Marizomib Analogs.International journal of molecular sciences · 2025Article
- A combined in-silico and in-vitro evaluation of cyanoacrylate-based dental materials as an adhesive for applications in prosthodontics: molecular docking and cytocompatibility analysis.The Saudi dental journal · 2025Article
- Molecular dynamics simulation of polymerization kinetics, dimensional stability, and in silico toxicity of nextgeneration silicone impression materials in dentistry.Journal of materials science. Materials in medicine · 2025Article
- Computational Investigation of Montelukast and Its Structural Derivatives for Binding Affinity to Dopaminergic and Serotonergic Receptors: Insights from a Comprehensive Molecular Simulation.Pharmaceuticals (Basel, Switzerland) · 2025Article
- The potential role of immune environment in dental patients treated with PMMA-based dental interim prosthetic materials.European journal of medical research · 2025Article
- In Silico Docking of Medicinal Herbs Against P. gingivalis for Chronic Periodontitis Intervention.International dental journal · 2025Article
- Computational analysis of antimicrobial peptides targeting key receptors in infection-related cardiovascular diseases: molecular docking and dynamics insights.Scientific reports · 2025Article
- Unveiling Pharmacological Mechanisms ofPharmaceutics · 2025Article
- Virtual screening and molecular dynamics of anti-Alzheimer compounds fromFrontiers in chemistry · 2025Article
- Network Pharmacology and Molecular Docking Approach to Identify and Investigate the Mechanisms of Active Components of Areca Catechu in Relation to Gut Disorders.Acta informatica medica : AIM : journal of the Society for Medical Informatics of Bosnia & Herzegovina : casopis Drustva za medicinsku informatiku BiH · 2025Article
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- Investigating the role of temperature and moisture on the degradation of 3D-printed polymethyl methacrylate dental materials through molecular dynamics simulations.Scientific reports · 2024Article
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Corrections and comments
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Authors and funding
10 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
aimThis 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.
resultsThe 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.
conclusionThis 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.
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