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CC BY 4.0 · Eur J Dent 2022; 16(03): 643-647
DOI: 10.1055/s-0041-1736592
Original Article

In Silico Analysis of Glycosaminoglycan-Acemannan as a Scaffold Material on Alveolar Bone Healing

Sularsih Sularsih
1   Department of Dental Materials, Faculty of Dentistry, Universitas Hang Tuah, Surabaya, Indonesia
,
Dian Mulawarmanti
2   Department of Oral Biology, Faculty of Dentistry, Universitas Hang Tuah, Surabaya, Indonesia
,
Fitria Rahmitasari
1   Department of Dental Materials, Faculty of Dentistry, Universitas Hang Tuah, Surabaya, Indonesia
,
Siswandono Siswodihardjo
3   Department of Pharmaceutical Sciences, Faculty of Pharmacy, Universitas Airlangga, Surabaya, Indonesia
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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


Publication History

Article published online:
22 April 2022

© 2022. 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/)

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