Anthocyanins, Trimethylgossypentin Coumaric Acid, Quarcetin-3'-O-glucoside of Roselle’s Flower (Hibiscus sabdariffa L.) Molecular Docking on Bone Remodeling Biomarker: An In-silico study

Ida Bagus Narmada, Sonya Liani Ramadayanti, Inggit Dwi Virgianti, Putri Pramita Larasati, I. Gusti Aju Wahju Ardani, Ari Triwardhani, Alida, Ervina Restiwulan Winoto, Alexander Patera Nugraha, Viol Dhea Kharisma, Tengku Natasha Eleena binti Tengku Ahmad Noor

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

By acting as mechanoreceptors, osteocytes can be stimulated by a mechanical orthodontic force to detect changes in blood flow in the bone canaliculi and respond by signaling osteoblasts and stimulating osteoclast development, which leads to bone resorption. Periodontal ligament (PDL) and alveolar bone renewal are necessary for optimal orthodontic tooth movement. Hibiscus sabdariffa flower may have the potential to improve alveolar bone regeneration in dentistry since it possesses anti-inflammatory, pro-osteogenic, pro-angiogenic, and anti-osteoclastogenic properties. Aim: To evaluate the molecular docking of bioactive compounds in H. sabdariffa flower Anthocyanins, trimethylgossypentin-coumaric acid, Quarcetin-3'-O-glucoside on bone remodeling biomarkers through an in silico study. The ADMET (absorption, distribution, metabolism, excretion, and toxicity) prediction of the chemical constituents of H. sabdariffa flowers was carried out. Anthocyanins, 3,4,7'-trimethylgossypentin coumaric acid, and quercetin-3'-O-glucoside make up the chemical composition of the Roselle flower. The target proteins used were heat shock protein (HSP)-10, HSP-70, receptor activator nuclear kappa beta (RANK), RANK-Ligand (RANKL), osteoprotegrin (OPG), vascular endothelial growth factor (VEGF), fibroblast growth factor-2 (FGF-2), matrix metalloproteinase-9 (MMP-9), nuclear factor kappa beta (NFKB), tumor necrosis factor-α (TNF-α), runt related transcription factor-2 (RUNX2), Osterix, nuclear factor associated T-cells1 (NFATc1), tartate resistant acid phosphatase (TRAP), & collagen type 1a1 (Coll1A1) through molecular docking. Quarcetin-3'-O-glucosidein H. sabdariffa flower has a high binding affinity to osterix, FGF-2, and HSP-70 but not MMP-9 and TNF-α. Quarcetin-3'-O-glucosidein H. sabdariffa flower enhance bone regeneration through elevation of osteoblastogenesis but not osteoclastogenesis biomarker as documented in silico.

Original languageEnglish
Pages (from-to)522-530
Number of pages9
JournalJournal of International Dental and Medical Research
Volume16
Issue number2
Publication statusPublished - 2023

Keywords

  • Medicine
  • coumaric acid
  • dentistry
  • orthodontic
  • quarcetin

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