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

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 glycosa...

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Autores principales: Sularsih, Sularsih, Mulawarmanti, Dian, Rahmitasari, Fitria, Siswodihardjo, Siswandono
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Thieme Medical and Scientific Publishers Pvt. Ltd. 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9507609/
https://www.ncbi.nlm.nih.gov/pubmed/35453170
http://dx.doi.org/10.1055/s-0041-1736592
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author Sularsih, Sularsih
Mulawarmanti, Dian
Rahmitasari, Fitria
Siswodihardjo, Siswandono
author_facet Sularsih, Sularsih
Mulawarmanti, Dian
Rahmitasari, Fitria
Siswodihardjo, Siswandono
author_sort Sularsih, Sularsih
collection PubMed
description 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.
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spelling pubmed-95076092022-09-24 In Silico Analysis of Glycosaminoglycan-Acemannan as a Scaffold Material on Alveolar Bone Healing Sularsih, Sularsih Mulawarmanti, Dian Rahmitasari, Fitria Siswodihardjo, Siswandono Eur J Dent 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. Thieme Medical and Scientific Publishers Pvt. Ltd. 2022-04-22 /pmc/articles/PMC9507609/ /pubmed/35453170 http://dx.doi.org/10.1055/s-0041-1736592 Text en 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/ ) https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
spellingShingle Sularsih, Sularsih
Mulawarmanti, Dian
Rahmitasari, Fitria
Siswodihardjo, Siswandono
In Silico Analysis of Glycosaminoglycan-Acemannan as a Scaffold Material on Alveolar Bone Healing
title In Silico Analysis of Glycosaminoglycan-Acemannan as a Scaffold Material on Alveolar Bone Healing
title_full In Silico Analysis of Glycosaminoglycan-Acemannan as a Scaffold Material on Alveolar Bone Healing
title_fullStr In Silico Analysis of Glycosaminoglycan-Acemannan as a Scaffold Material on Alveolar Bone Healing
title_full_unstemmed In Silico Analysis of Glycosaminoglycan-Acemannan as a Scaffold Material on Alveolar Bone Healing
title_short In Silico Analysis of Glycosaminoglycan-Acemannan as a Scaffold Material on Alveolar Bone Healing
title_sort in silico analysis of glycosaminoglycan-acemannan as a scaffold material on alveolar bone healing
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9507609/
https://www.ncbi.nlm.nih.gov/pubmed/35453170
http://dx.doi.org/10.1055/s-0041-1736592
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