Peptides for Coating TiO 2 Implants: An In Silico Approach.

Autor: Agrelli A; Laboratory of Nanostructured Materials (LMNANO), Strategic Technologies Center of Northeast (CETENE), Recife 50740-545, Brazil., Vasconcelos NF; Laboratory of Nanostructured Materials (LMNANO), Strategic Technologies Center of Northeast (CETENE), Recife 50740-545, Brazil., Silva RCSD; Laboratory of Nanostructured Materials (LMNANO), Strategic Technologies Center of Northeast (CETENE), Recife 50740-545, Brazil., Mendes-Marques CL; Laboratory of Nanostructured Materials (LMNANO), Strategic Technologies Center of Northeast (CETENE), Recife 50740-545, Brazil., Arruda IRS; Laboratory of Nanostructured Materials (LMNANO), Strategic Technologies Center of Northeast (CETENE), Recife 50740-545, Brazil., Oliveira PSS; Laboratory of Nanostructured Materials (LMNANO), Strategic Technologies Center of Northeast (CETENE), Recife 50740-545, Brazil., Santos LRL; Laboratory of Nanostructured Materials (LMNANO), Strategic Technologies Center of Northeast (CETENE), Recife 50740-545, Brazil., Andrade AN; Laboratory of Nanostructured Materials (LMNANO), Strategic Technologies Center of Northeast (CETENE), Recife 50740-545, Brazil., Moura RR; Department of Advanced Diagnostics, IRCCS Materno Infantile Burlo Garofolo, 34137 Trieste, Italy., Bernardo-Menezes LC; Laboratory of Virology and Experimental Therapeutics (LaViTE), Aggeu Magalhães Institute, Oswaldo Cruz Foundation (FIOCRUZ), Recife 50670-420, Brazil., Silva NPD; Northeast Biotechnology Network (RENORBIO), Postgraduation Program in Biotechnology, Federal University of Pernambuco, Recife 50670-901, Brazil., Machado G; Laboratory of Nanostructured Materials (LMNANO), Strategic Technologies Center of Northeast (CETENE), Recife 50740-545, Brazil.
Jazyk: angličtina
Zdroj: International journal of molecular sciences [Int J Mol Sci] 2022 Nov 14; Vol. 23 (22). Date of Electronic Publication: 2022 Nov 14.
DOI: 10.3390/ijms232214048
Abstrakt: 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 TiO 2 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 TiO 2 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 TiO 2 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.
Competing Interests: The authors declare no conflict of interest.
Databáze: MEDLINE
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