title: Understanding the composition-structure-bioactivity relationships in diopside (CaO·MgO·2SiO₂)-tricalcium phosphate (3CaO·P₂O₅) glass system.
abstract: The present work is an amalgamation of computation and experimental approach to gain an insight into composition-structure-bioactivity relationships of alkali-free bioactive glasses in the CaO-MgO-SiO2-P2O5 system. The glasses have been designed in the diopside (CaO·MgO·2SiO2; Di)-tricalcium phosphate (3CaO·P2O5; TCP) binary join by varying the Di/TCP ratio. The melt-quenched glasses have been investigated for their structure by molecular dynamic (MD) simulations as well as by nuclear magnetic resonance spectroscopy (NMR). In all the investigated glasses silicate and phosphate components are dominated by Q(2) (Si) and Q(0) (P) species, respectively. The apatite forming ability of the glasses was investigated using X-ray diffraction (XRD), infrared spectroscopy after immersion of glass powders in simulated body fluid (SBF) for time durations varying between 1 h and 14 days, while their chemical degradation has been studied in Tris-HCl in accordance with ISO 10993-14. All the investigated glasses showed good bioactivity without any substantial variation. A significant statistical increase in metabolic activity of human mesenchymal stem cells (hMSCs) when compared to the control was observed for Di-60 and Di-70 glass compositions under both basal and osteogenic conditions.
authors.affiliation: Department of Materials and Ceramics Engineering, University of Aveiro, CICECO, 3810-193 Aveiro, Portugal.
authors.forename: Saurabh
authors.initials: S
authors.lastname: Kapoor
authors.affiliation: Department of Materials and Ceramics Engineering, University of Aveiro, CICECO, 3810-193 Aveiro, Portugal; INEB - Instituto de Engenharia Biomédica, Universidade do Porto, Porto, Portugal.
authors.forename: Ângela
authors.initials: Â
authors.lastname: Semitela
authors.affiliation: Department of Materials Science and Engineering, Rutgers, The State University of New Jersey, Piscataway, NJ 08854-8065, United States. Electronic address: ashutosh.goel@rutgers.edu.
authors.forename: Ashutosh
authors.initials: A
authors.lastname: Goel
authors.affiliation: Department of Materials Science and Engineering, University of North Texas, United States.
authors.forename: Ye
authors.initials: Y
authors.lastname: Xiang
authors.affiliation: Department of Materials Science and Engineering, University of North Texas, United States.
authors.forename: Jincheng
authors.initials: J
authors.lastname: Du
authors.affiliation: INEB - Instituto de Engenharia Biomédica, Universidade do Porto, Porto, Portugal; Faculdade de Engenharia da Universidade do Porto (FEUP), Porto, Portugal.
authors.forename: Ana H
authors.initials: AH
authors.lastname: Lourenço
authors.affiliation: INEB - Instituto de Engenharia Biomédica, Universidade do Porto, Porto, Portugal.
authors.forename: Daniela M
authors.initials: DM
authors.lastname: Sousa
authors.affiliation: INEB - Instituto de Engenharia Biomédica, Universidade do Porto, Porto, Portugal; Faculdade de Engenharia da Universidade do Porto (FEUP), Porto, Portugal; Instituto de Ciências Biomédicas Abel Salazar (ICBAS), Universidade do Porto, Porto, Portugal.
authors.forename: Pedro L
authors.initials: PL
authors.lastname: Granja
authors.affiliation: Department of Materials and Ceramics Engineering, University of Aveiro, CICECO, 3810-193 Aveiro, Portugal. Electronic address: jmf@ua.pt.
authors.forename: José M F
authors.initials: JM
authors.lastname: Ferreira
mesh_terms: D000469:Alkaline Phosphatase / Q000378:metabolism; D002130:Calcium Phosphates / Q000737:chemistry* / Q000494:pharmacology*; D002454:Cell Differentiation / Q000187:drug effects; D048430:Cell Shape / Q000187:drug effects; D002470:Cell Survival / Q000187:drug effects; D002478:Cells, Cultured; D005898:Glass / Q000737:chemistry*; D006801:Humans; D007150:Immunohistochemistry; D009682:Magnetic Resonance Spectroscopy; D059630:Mesenchymal Stem Cells / Q000166:cytology / Q000187:drug effects / Q000378:metabolism / Q000648:ultrastructure; D056004:Molecular Dynamics Simulation; D010100:Oxygen / Q000737:chemistry; D012824:Silicic Acid / Q000737:chemistry* / Q000494:pharmacology*; D017550:Spectroscopy, Fourier Transform Infrared; D013329:Structure-Activity Relationship; D014961:X-Ray Diffraction
chemical_list: D002130:Calcium Phosphates; D012824:Silicic Acid; C074224:diopside; D000469:Alkaline Phosphatase; C018392:tricalcium phosphate; D010100:Oxygen
keywords: Bioactive glasses; Diopside; Molecular dynamics simulation; Structure; Tricalcium phosphate