Objective: This study aimed to analyze interaction between glycosaminoglycan-acemannan as a scaffold material and toll-like receptor-2 (TLR-2) receptor, which predicted the osteogenesis potency on alveolar bone healing (in silico analysis).
Materials and methods: Docking interaction between glycosaminoglycan-acemannan and TLR-2 receptor using the Molegro Virtual Docker (MVD) program. The compounds of glycosaminoglycan-acemannan and TLR-2 receptor with the structure in the form of two- and three-dimensional images were analyzed, as well as the most stable structure. It was observed the interaction of the ligand on the cavity of the TLR-2 receptor structure. The energy required for the ligand and receptor interaction (Moldock score) was calculated with MPD program.
Results: The chemical structure shows that glycosaminoglycan-acemannan is capable binding to the TLR-2 receptor with hydrogen bonds and strong steric interaction. The docking results were detected for five cavities where the compound binds to the TLR-2 receptor. The Moldock score of the ligand on the CAS-LYS-LEU-ARG-LYS-ILE-MSE[A] ligand was -95,58 Kcal/mol, that of acemannan was -91,96 Kcal/mol, and for glycosaminoglycan -61,14 Kcal/mol.
Conclusion: The compound of glycosaminoglycan-acemannan as a scaffold material is able to bind with a TLR-2 target receptor, which predicted osteogenesis activity on alveolar bone healing supported by in silico analysis.
The Author(s). This is an open access article published by Thieme under the terms of the Creative Commons Attribution License, permitting unrestricted use, distribution, and reproduction so long as the original work is properly cited. (https://creativecommons.org/licenses/by/4.0/).