Hydroxyapatite, polyetheretherketone, and stainless steel as orthodontic mini-implant biomaterial candidates: A bioinformatic approach

Context: Orthodontic mini-implants (OMIs) are temporary devices affixed to bones that aim to improve absolute anchoring during orthodontic treatment for malocclusion. Stainless steel (SS), polyetheretherketone (PEEK), and hydroxyapatite (HA) are substitute materials that might work well together. To determine how SS, PEEK, and HA interact with bone molecular target proteins linked to resistant types of OMI, a molecular docking investigation and an in silico analysis were carried out. Aims: To analyze the binding activity of SS, PEEK, and HA to bone molecular target proteins in silico as potential OMI biomaterial candidates. Methods: Osteocalcin, osteonectin, bone morphogenic protein (BMP)4, BMP2, BMP7, alkaline phosphatase (ALP), runt-related transcription factor-2 (RUNX2), insulin growth factor-1 (IGF1), osterix, tartrate-resistant acid phosphatase (TRAPase), and collagen type 1a1 (COL1A1) biomolecular interaction patterns were used in molecular docking to identify ligand activity on target proteins using negative binding affinity. Network prediction was used to investigate the activation and inhibition of the ligand complex on target proteins. Results: Bone molecular target proteins, such as IGF1 and osteopontin, bind to SS, PEEK, and HA ligands with a strong negative binding affinity, causing ligand activation or inhibition. Out of all the variables, the combination of SS, PEEK, and HA had the largest negative value. Conclusions: As shown in silico, SS, PEEK, and HA ligands have a high binding affinity for resistance-form-related bone target proteins, such as IGF1 and osteopontin, making them potentially useful as OMI biomaterials.