An Immunoinformatic of epigallocatechin-3-<i>O</i>-gallate as adjuvant therapy of periodontitis: An <i>in-silico</i> Study

Abstract

Periodontitis results in irreversible bone resorption. Epigallocatechin-3-O-gallate (EGCG) is one of the prominent compounds in green tea and is recognized for its therapeutic efficacy. EGCG supports bone formation and possesses antioxidant and anti-inflammatory properties. EGCG inhibits bone resorption by encouraging osteoclast apoptosis, preventing formation, and supporting the development of mineralized bone nodules. This study investigates the efficacy of EGCG in immunoinformatic as a potential treatment for periodontitis. The 3D chemical structures were obtained from the PubChem database. PyRx v.0.8 software was used to conduct molecular docking simulations. The results showed an inhibitory effect on the protein samples Nuclear Factor Associate T cell-1 (NFATc1), Sclerostin, Tartate Resistant Acid Phosphatase (TRAP), Receptor Activator of kappa beta and ligand (RANK-RANKL), Runt-related transcription factor-2 (RUNX2), Osterix, and Osteocalcin. The docking analysis of target proteins RUNX2, Osterix, and Osteocalcin showed that EGCG exhibited the most negative binding energy, -7.0 kcal/mol, in the RUNX2 domain, potentially enhancing osteonectin activity. The findings indicate that the EGCG inhibits osteoclastic activity by binding and suppressing NFATc1, RANK-RANKL, Sclerostin, and TRAP. Consequently, EGCG substantially enhances osteogenic processes by promoting RUNX2, Osterix, and  Osteocalcin in silico.