학술논문
In silico assessment of biocompatibility and toxicity: molecular docking and dynamics simulation of PMMA-based dental materials for interim prosthetic restorations.
Document Type
Academic Journal
Author
Saini RS; Department of Dental Technology, COAMS, King Khalid University, Abha, Saudi Arabia.; Binduhayyim RIH; Department of Dental Technology, COAMS, King Khalid University, Abha, Saudi Arabia.; Gurumurthy V; Department of Dental Technology, COAMS, King Khalid University, Abha, Saudi Arabia.; Alshadidi AAF; Department of Dental Technology, COAMS, King Khalid University, Abha, Saudi Arabia.; Bavabeedu SS; Department of Restorative Dentistry, College of Dentistry, King Khalid University, Abha, Saudi Arabia.; Vyas R; Department of Dental Technology, COAMS, King Khalid University, Abha, Saudi Arabia.; Dermawan D; Department of Chemistry, Warsaw University of Technology, Warsaw, Poland.; Naseef PP; Department of Pharmaceutics, Moulana College of Pharmacy, Kerala, India.; Mosaddad SA; Department of Research Analytics, Saveetha Dental College and Hospitals, Saveetha Institute of Medical and Technical Sciences, Saveetha University, Chennai, India. mosaddad.sa@gmail.com.; Student Research Committee, School of Dentistry, Shiraz University of Medical Sciences, Shiraz, Iran. mosaddad.sa@gmail.com.; Heboyan A; Department of Research Analytics, Saveetha Dental College and Hospitals, Saveetha Institute of Medical and Technical Sciences, Saveetha University, Chennai, India. heboyan.artak@gmail.com.; Department of Prosthodontics, Faculty of Stomatology, Yerevan State Medical University after Mkhitar Heratsi, Yerevan, Armenia. heboyan.artak@gmail.com.; Department of Prosthodontics, School of Dentistry, Tehran University of Medical Sciences, Tehran, Iran. heboyan.artak@gmail.com.
Source
Publisher: Springer Country of Publication: United States NLM ID: 9013087 Publication Model: Electronic Cited Medium: Internet ISSN: 1573-4838 (Electronic) Linking ISSN: 09574530 NLM ISO Abbreviation: J Mater Sci Mater Med Subsets: MEDLINE
Subject
Language
English
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.
(© 2024. The Author(s).)
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.
(© 2024. The Author(s).)