RESUMO
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 α5ß1, αvß3, and αIIbß3; 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.
Assuntos
Materiais Revestidos Biocompatíveis , Titânio , Materiais Revestidos Biocompatíveis/química , Titânio/farmacologia , Titânio/química , Peptídeos , IntegrinasRESUMO
Bacterial cellulose (BC) is a polymer with interesting physical properties owing to the regular and uniform structure of its nanofibers, which are formed by amorphous (disordered) and crystalline (ordered) regions. Through hydrolysis with strong acids, it is possible to transform BC into a stable suspension of cellulose nanocrystals, adding new functionality to the material. The aim of this work was to evaluate the effects of inorganic acids on the production of BC nanocrystals (BCNCs). Acid hydrolysis was performed using different H2SO4 concentrations and reaction times, and combined hydrolysis with H2SO4 and HCl was also investigated. The obtained cellulose nanostructures were needle-like with lengths ranging between 622 and 1322nm, and diameters ranging between 33.7 and 44.3nm. The nanocrystals had a crystallinity index higher than native BC, and all BCNC suspensions exhibited zeta potential moduli greater than 30mV, indicating good colloidal stability. The mixture of acids resulted in improved thermal stability without decreased crystallinity.