Peptides for Coating TiO2 Implants: An In Silico Approach

• Published in: International journal of molecular sciences 2022-11, Vol.23 (22), p.14048
• Main Authors: Agrelli, Almerinda, Vasconcelos, Niedja Fittipaldi, Silva, Rayane Cristine Santos da, Mendes-Marques, Carina Lucena, Arruda, Isabel Renata de Souza, Oliveira, Priscilla Stela Santana de, Santos, Luzia Rejane Lisbôa, Andrade, Audrey Nunes de, Moura, Ronald Rodrigues de, Bernardo-Menezes, Lucas Coelho, Silva, Natália Pereira da, Machado, Giovanna
• Format: Article
• Language: English
• Subjects: Angiogenesis; Biocompatibility; Bioinformatics; Bone matrix; Bones; Cancer; Cell adhesion & migration; Corrosion resistance; Cytokines; Extracellular matrix; Fibroblasts; High resistance; Integrins; Ligands; Metabolism; Molecular docking; Molecular dynamics; Osseointegration; Osteoprogenitor cells; Peptides; Progenitor cells; Proteins; Structure-function relationships; Titanium alloys; Titanium dioxide; Transplants & implants
• ISSN: 1422-0067; 1661-6596; 1422-0067
• DOI: 10.3390/ijms232214048

Titanium is usually used in the manufacturing of metal implants due to its biocompatibility and high resistance to corrosion. A structural and functional connection between the living bone and the surface of the implant, a process called osseointegration, is mandatory for avoiding prolonged healing, infections, and tissue loss. Therefore, osseointegration is crucial for the success of the implantation procedure. Osseointegration is a process mediated by bone-matrix progenitor cells’ proteins, named integrins. In this study, we used an in silico approach to assemble and test peptides that can be strategically used in sensitizing TiO2 implants in order to improve osseointegration. To do so, we downloaded PDB structures of integrins α5β1, αvβ3, and αIIbβ3; their biological ligands; and low-cost proteins from the Protein Data Bank, and then we performed a primary (integrin-protein) docking analysis. Furthermore, we modeled complex peptides with the potential to bind to the TiO2 surface on the implant, as well as integrins in the bone-matrix progenitor cells. Then we performed a secondary (integrin–peptide) docking analysis. The ten most promising integrin–peptide docking results were further verified by molecular dynamics (MD) simulations. We recognized 82 peptides with great potential to bind the integrins, and therefore to be used in coating TiO2 implants. Among them, peptides 1 (GHTHYHAVRTQTTGR), 3 (RKLPDATGR), and 8 (GHTHYHAVRTQTLKA) showed the highest binding stability during the MD simulations. This bioinformatics approach saves time and more effectively directs in vitro studies.