Uncovering the complex interplay between composition, structure, and functionality in bioactive glasses using advanced solid-state NMR and computational methods

• Grant number: 23/08399-1
• Support Opportunities: Research Grants - Young Investigators Grants
• Start date: February 01, 2025
• End date: January 31, 2030
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Henrik Bradtmüller
• Grantee: Henrik Bradtmüller
• Host Institution: Instituto de Física de São Carlos (IFSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil
• City of the host institution: São Carlos
• Associated researchers: Daniel Roberto Cassar ; Marina Trevelin Souza ; Silvia Helena Santagneli
• Associated scholarship(s): 26/04225-7 - Elucidation of Composition-Structure-Bioactivity Relationships in Mesoporous Bioactive Glasses, BP.DR; 26/00305-6 - Integrating Molecular Dynamics Simulations and Machine Learning Techniques for Advancing Structural Modeling of Bioactive Glasses, BP.DD; 25/20716-8 - Synthesis and Characterization of Borosilicate-Based Bioactive Glasses Doped with Lanthanum and Niobium Oxide, BP.IC

Abstract

Bioactive glasses have emerged as materials of paramount importance in the healthcare sector and play a vital role in the multi-billion-dollar market of bio-implants. Nevertheless, despite attracting significant academic and corporate research attention, their full potential remains untapped due to the scarcity of fundamental studies. Until today, only two glass compositions - 45S5 (Biogran®, NovaMin®, Perioglas®, Novabone®) and S53P4 (Bonalive®) - are used clinically. The present project proposes to establish a new and internationally competitive line of research at the Chemistry Institute of the São Paulo State University "Júlio de Mesquita Filho" in Araraquara-SP, focusing on the characterization of the structural origins of bioactivity and therapeutic functionality of bioactive glasses (BGs) to develop improved biomaterials. The focus will be placed on the structure-dissolution relationships in human plasma-like matrices, the formation of crystalline phases responsible for bioactivity, and the structural role of therapeutic additives. To this end, borosilicate-based BGs with systematically varied compositions will be synthesized through melt-quench, sol-gel, and solution-combustion methods to produce materials with different microstructures. These BGs will then undergo a comprehensive standard and solid-state NMR characterization supported by molecular dynamics simulations. In the next step, the dissolution behavior of the bioactive glasses in simulated-body-fluid (SBF) will be closely monitored and related to the individual glass's composition, microstructure, and bioactivity. This will enable the development of an innovative computer model ("digital twin") to predict the bioactivity of a glass using machine learning techniques. Based on the obtained information, novel bioactive glasses with optimized performance will be produced, and the effects of therapeutic dopants will be elucidated using state-of-the-art and newly developed NMR techniques. In light of the principal investigator's interdisciplinary expertise in vitreous materials and solid-state NMR spectroscopy, supported by an international team of collaborators with expertise in machine-learning, molecular dynamics simulations, and neutron diffraction, the proposed line of research is modern, highly promising, and does not yet exist in Latin America. (AU)