Molecular docking of polyether ether ketone and nano-hydroxyapatite as biomaterial candidates for orthodontic mini-implant fabrication

Abstract

Context: Modified polyether ether ketone (PEEK) by adding nano-hydroxyapatite (HA) material on its fixture for mini-implant fabrication may increase resistance force through osseointegration. Aims: To analyze the binding molecular docking of PEEK incorporated with HA as a biomaterial candidate for orthodontic mini-implant fabrication through a bioinformatic approach, an in silico study. Methods: 3D ligand structure consisting of HA, PEEK and target proteins consisting of osteopontin, osteocalcin, osteonectin, bone morphogenetic protein 4 (BMP4), bone morphogenetic protein 2 (BMP2), bone morphogenetic protein 7 (BMP7), alkaline phosphatase (ALP), runt-related transcription factor 2 (RUNX2), Insulin growth factor-1 (IGF-1), osterix, tartrate-resistant acid phosphatase (TRAP), collagen alpha-1 (COL1A1) obtained from RCSB-PDB. It was analyzed the binding affinity of a single HA, PEEK, and HA + PEEK complex to twelve target proteins related to osseointegration. The types of chemical interactions produced by the ligands in the target protein domain consisted of Van der Waals, hydrogen, hydrophobic, pi, and alkyl. Results: The blind docking simulation succeeded in identifying the most negative binding affinity; it was found in the HA + PEEK molecular complex compared to HA and PEEK in the single condition. The type of chemical interaction formed consisted of hydrogen, van der Waals, pi, and alkyl. HA+PEEK showed the most negative binding affinity with ALP and IGF-1, as much as -8.7 binding affinity. Conclusions: The molecular docking of PEEK with HA exhibited a prominent binding affinity with osteogenic markers like ALP and IGF-1 in silico, allowing it to have a higher potential than nano-HA or PEEK as a single biomaterial for osseointegration as the fabrication of mini-implants that may support orthodontic treatment.

Antibacterial activity of Stachytarpheta jamaicensis (L.) Vahl roots extract on some bacteria proteins: An in silico and in vitro study

“…The interaction site was analyzed based on the ligandresidue interaction and structural conformation. The software works with python programming and is used for the structural selection or coloring of docked (Ardani et al, 2022;Luqman et al, 2020).…”

Comparison of biomechanical performance of titanium and polyaryletheretherketone miniscrews at different insertion angles: A finite element analysis

“…PEEK is chemically resistant, has strong mechanical qualities, is biocompatible, has a tooth-like hue that makes it more visually pleasing, and is heat- and moisture-resistant, making it acceptable for all sterilizing processes. [ 13 14 ]…”

Nanohydroxyapatite in dentistry: A comprehensive review

“… Thermal stability was better with Aluminium oxide-nHA filled dental composite t than Titanium dioxide–nHA filled dental composite Soares et al, 2022 [78] In -vitro Studied the activity of human dental pulp cells on polycaprolactone/nHA nanofibrous scaffolds, for dentin regeneration in vital pulp therapy Mineralized matrix formed after 21 days was 9 times higher for PCL + 2%nHA formulation as compared with the control Baskar et al, 2022 [79] In -vitro Assessed odontogenic differentiation capabilities of porous bio-mineralizable composite scaffolds with eggshell derived nHA and Carboxymethyl Chitosan (CMC) on dental pulp stem cells. DPSCs on 1:5 nHA-CMC scaffolds showed enhanced cell viability nd proliferation along with increased expression of DSPP as well as VEGF Ardani et al, 2022 [80] In -silico Evaluated the binding molecular docking of Polyether Ether Ketone (PEEK) incorporated with nHA as a biomaterial for orthodontic mini-implant fabrication PEEK with nHA displayed a striking binding affinity with ALP and IGF-1 osteogenic markers and hence has increased potential for osseointegration. Netalkar et al, 2022 [81] In -vitro Evaluated the effect of nHA incorporation on fluoride releasing ability, penetration, and adaptation of pit and fissure sealant.…”