Abstract
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.
Keywords
glycosaminoglycan - acemannan -
in silico
- TLR-2 receptor
