Subscribe to RSS
![](/products/assets/desktop/img/oa-logo.png)
DOI: 10.1055/s-0041-1736592
In Silico Analysis of Glycosaminoglycan-Acemannan as a Scaffold Material on Alveolar Bone Healing
![](https://www.thieme-connect.de/media/10.1055-s-00042133/202203/lookinside/thumbnails/10-1055-s-0041-1736592_2171655-1.jpg)
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.
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/)
Thieme Medical and Scientific Publishers Pvt. Ltd.
A-12, 2nd Floor, Sector 2, Noida-201301 UP, India
-
References
- 1 Nogrady T, Weaver DF. Medicinal Chemistry: A Molecular and Biochemical Approach. 3rd ed.. Oxford: Oxford University Press, Inc.; 2005: 485
- 2 Siswandono. The New Drug Development. Surabaya: Airlangga University Press; 2014: 2-25
- 3 Meizarini A, Riawan W. et al. In silico and in vivo anti-inflammatory studies of curcuminoids, turmeric extract with zinc oxide, and eugenol. Trop J Pharm Res 2018; 17 (02) 269-275
- 4 Kresnoadi U, Rahayu RP, Rubianto M, Sudarmo SM, Budi HS. TLR2 signaling pathway in alveolar bone osteogenesis induced by Aloe vera and xenograft (XCB). Braz Dent J 2017; 28 (03) 281-286
- 5 Bryant CE, Symmons M, Gay NJ. Toll-like receptor signalling through macromolecular protein complexes. Mol Immunol 2015; 63 (02) 162-165
- 6 Boonyagul S, Banlunara W, Sangvanich P. et al. Effect of acemanan, an extracted polysaccaride from Aloe vera, on BMSCs proliferation, diferentiation, extracelluler matrix synthesis, mineralization and bone formation in a tooth extractionmodel. Odontol J 2014; 102 (01) 210-317
- 7 Nimma VL, Talla HV, Bairi JK, Gopaldas M, Bathula H, Vangdoth S. Holistic healing through herbs: effectiveness of Aloe vera on post extraction socket healing. J Clin Diagn Res 2017; 11 (03) ZC83-ZC86
- 8 Rahman S, Carter P, Bhattarai N. Aloe Vera for tissue engineering applications. J Funct Biomater 2017; 8 (01) 1-17
- 9 Sularsih, et al. Phytochemical compounds and potential antiosteoclastogenesis effect of extracted aloe vera. J Int Dent Med Res 2021; 14 (01) 163-168
- 10 Molegro Virtual Docker User Manual [homepage on the Internet]. CLC Bio Co. 2005–2013. Available at: https://insilicogen.com/wiki/molegro action=AttachFile&do=get&target=Molegro_Virtual_Docker.pdf
- 11 Rose PW, Prlić A, Altunkaya A. et al. The RCSB protein data bank: integrative view of protein, gene and 3D structural information. Nucleic Acids Res 2017; 45 (D1): D271-D281
- 12 Stringer JL. Basic Concept in Pharmacology: What You Need to Know for Each Drug Class. 5th ed.. New York, NY: McGraw-Hill Education; 2017: 60-81
- 13 Chantarawaratit P, Sangvanich P, Banlunara W, Soontornvipart K, Thunyakitpisal P. Acemannan sponges stimulate alveolar bone, cementum and periodontal ligament regeneration in a canine class II furcation defect model. J Periodontal Res 2014; 49 (02) 164-178
- 14 Chan C, Ranson R, Longaker M. Lectin bring benefit to bones. Life Sci J 2016; 1 (05) 1-3
- 15 Anders HJ, Schaefer L. Beyond tissue injury-damage-associated molecular patterns, toll-like receptors, and inflammasomes also drive regeneration and fibrosis. J Am Soc Nephrol 2014; 25 (07) 1387-1400
- 16 Vinik Y, Shatz-Azoulay H, Vivanti A. et al. The mammalian lectin galectin-8 induces RANKL expression, osteoclastogenesis, and bone mass reduction in mice. eLife 2015; 4 (05) e05914
- 17 Mulawarmanti D, Parisihni K, Widyastuti W. The impact of hyperbaric oxygen therapy on serum C-reactive protein levels, osteoprotegerin expression, and osteoclast numbers in induced-periodontitis diabetic rats. Eur J Dent 2020; 14 (03) 404-409
- 18 Oliveira MI, Santos SG, Oliveira MJ, Torres AL, Barbosa MA. Chitosan drives anti-inflammatory macrophage polarisation and pro-inflammatory dendritic cell stimulation. Eur Cell Mater 2012; 24: 136-152 , discussion 152–153
- 19 Sari RP, Revianti S, Andriani D, Prananingrum W, Rahayu RP, Sudjarwo SA. The effect of Anadara granosa shell's-Stichopus hermanni scaffold on CD44 and IL-10 expression to decrease osteoclasts in socket healing. Eur J Dent 2021; 15 (02) 228-235
- 20 Sari DS, Maduratna E, Latief FDE, Nugraha AP, Sudiana K, Rantam FA. Osteogenic differentiation and biocompatibility of bovine teeth scaffold with rat adipose-derived mesenchymal stem cells. Eur J Dent 2019; 13 (02) 206-212
- 21 Amir LR, Soeroso Y, Fatma D. et al. Periodontal ligament cell sheets and RGD-modified chitosan improved regeneration in the horizontal periodontal defect model. Eur J Dent 2020; 14 (02) 306-314
- 22 Sularsihs. The pore size of chitosan-aloe vera scaffold and its effect on VEGF expressions and woven bone alveolar healing of tooth extraction of Cavia Cobaya. Dent J 2020; 53 (03) 115-121