Dataset Information

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

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.

SUBMITTER: Sularsih S

PROVIDER: S-EPMC9507609 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature

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Publications

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

Sularsih Sularsih S Mulawarmanti Dian D Rahmitasari Fitria F Siswodihardjo Siswandono S

European journal of dentistry 20220422 3

<h4>Objective</h4> 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 (<i>in silico</i> analysis).<h4>Materials and methods</h4> Docking interaction between glycosaminoglycan-acemannan and TLR-2 receptor using the <i>Molegro Virtual Docker</i> (MVD) program. The compounds of glycosaminoglycan-acemannan and TLR-2 receptor with the structure i ...[more]

PMID: 35453170

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Project description:Bone sialoprotein (BSP) is an extracellular matrix (ECM) protein associated with mineralized tissues, particularly bone and cementum. BSP includes functional domains implicated in collagen binding, hydroxyapatite nucleation, and cell signaling, although its function(s) in osteoblast and osteoclast differentiation and function remain incompletely understood. Genetic ablation of BSP in Ibsp knockout (Ibsp-/-) mice results in developmental bone mineralization and remodeling defects, with alveolar bone more severely affected than the femurs and tibias of the postcranial skeleton. The role of BSP in alveolar bone healing has not been studied. We hypothesized that BSP ablation would cause defective alveolar bone healing. We employed a maxillary first molar extraction socket healing model in 42-d postnatalIbsp-/- and wild-type (WT) control mice. Tissues were collected at 0, 7, 14, 21, and 56 d postprocedure (dpp) for analysis by micro-computed tomography (microCT), histology, in situ hybridization (ISH), immunohistochemistry (IHC), and quantitative polymerase chain reaction (qPCR) array. As expected, alveolar bone healing progressed in WT mice with increasing bone volume fraction (BV/TV), bone mineral density (BMD), and tissue mineral density (TMD), transitioning from woven to mature bone from 7 to 56 dpp. Ibsp messenger RNA (mRNA) and BSP protein were strongly expressed during alveolar bone healing in parallel with other osteogenic markers. Compared to WT, Ibsp-/- mice exhibited 50% to 70% reduced BV/TV and BMD at all time points, 7% reduced TMD at 21 dpp, abnormally increased Col1a1 and Alpl mRNA expression, and persistent presence of woven bone and increased bone marrow in healing sockets. qPCR revealed substantially dysregulated gene expression in alveolar bone of Ibsp-/- versus WT mice, with significantly disrupted expression of 45% of tested genes in functional groups, including markers for osteoblasts, osteoclasts, mineralization, ECM, cell signaling, and inflammation. We conclude that BSP is a critical and nonredundant factor for alveolar bone healing, and its absence disrupts multiple major pathways involved in appropriate healing.

Dataset Information

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

Objective

Materials and methods

Results

Conclusion

Publications

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

Similar Datasets

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