Molecular Docking of Sodium Fluoride to Biomarkers of Osteogenesis, Osteoclastogenesis, and Inflammation in Ortodhontic Tooth Movement

Sutjiati, Rina and Astuti, Pudji and Susilawati, I Dewa Ayu and Setyorini, Dyah and Sulistyani, Erna and Wahyukundari, Melok Aris and Eliana, Iin and Ramadhani, Vanda and Berlianty, Intan (2025) Molecular Docking of Sodium Fluoride to Biomarkers of Osteogenesis, Osteoclastogenesis, and Inflammation in Ortodhontic Tooth Movement. World Journal of Advanced Research and Reviews, 27 (2). pp. 1208-1214. ISSN 2581-9615

The alveolar bone remodeling system can increase the apposition process and reduce excessive alveolar bone resorption, which is a material containing Fluorine. Based on the in vivo research that has been conducted by adding Sodium Fluoride topical administration at a dose of 11.75 ppm, it can affect the expression of TGF β, RUNX 2, SOX 2, ALP, Collagen type 1, OPG, RANKL, IL-10, IL-1β, TNF α on Orthodontic tooth movement. However, to see the interaction between the Sodium Fluoride compound and the above biomarkers, namely Osteogenesis (TGF β, RUNX 2, SOX 2, ALP, Collagen type), Osteoclastogenesis (OPG, RANKL), and inflammation (IL-10, IL-1β, TNF α) has not been done. One of the ways to analyze the interaction is by using in silico testing, especially using molecular docking. Purpose: The purpose of the study is to analyze the Molecular Docking of Sodium Fluoride to Biomarkers of Osteogenesis, Osteoclastogenesis, and inflammation in Orthodontic Tooth Movement. Material and methods: This study is a non-experimental analytical descriptive study based on chemical computation using computer devices through an in silico test, especially using molecular docking. Ligand preparation begins with making a two-dimensional (2D) structure using the Chem Draw Ultra 8.0 program in the Chem Office 8.0 program package, followed by a three-dimensional (3D) ligand structure made using Chem3D 8.0 in the Chem Office 8.0 program package and saved in a file format. The 3D crystal structures of TGF β, RUNX 2, SOX 2, ALP, Collagen type β, OPG, RANKL, IL-10, IL-1β, and TNF α were obtained from the RCSB Protein Data Bank (PDB). Conclusion: Molecular docking analysis showed that sodium fluoride had low binding affinity (–1.3 to –1.8 kcal/mol) to all target proteins, suggesting weak molecular interactions.