Molecular Docking of Marumoside, Rutin, and Quercetin in Moringa oleifera to Bone Remodeling Biomarkers: An in-silico study

Marumoside, Rutin and Quercetin are Moringa oleifera (MO) bioactive compounds which may act as anti-oxidant, anti-bacterial, anti-bone resorption, anti-inflammatory agent, pro-osteogenic and pro-growth factor that beneficial during bone remodeling. Aim: to analyze the Marumoside, Rutin and Quercetin of MO to Tartate Resistant Acid Phosphatase (TRAP), Nuclear Factor T-Cell (NFATc1), Nuclear Factor Kappa Beta (NFKB), Tumor Necrosis Factor Alpha (TNF-a), Heat Shock Protein (HSP)-70, HSP-10, receptor activator nuclear kappa beta and its ligand (RANK-RANKL), matrix metalloproteinase-9 (MMP-9), Peptidoglycan, Flagellin, Dectin, Runt Related Transcription Factor-2 (RUNX2), Osterix, Osteoprogetrin (OPG), Vascular Endothelial Growth Factor (VEGF), fibroblast growth factor-2 (FGF-2), collagen type 1 alpha-1 Coll1a1) through bioinformatics approach, an in silico study. Chemical compounds from MO used in this study consisted of Marumoside, Rutin and Quercetin obtained from PubChem database. The target proteins with 3D structures obtained from RCSB-PDB database. Canonical SMILE from MO compound was used to predict absorption, distribution, metabolism, excretion, toxicity (ADMET) consisting of physicochemical properties, water solubility, and drug-likeness, toxicity level based on LD50. Marumoside, rutin, and quercetin of MON act as drug-like molecules and toxicity were low. Quercetin has greatest negative binding energy and it was predicted to inhibit TRAP, NFATc1, NFKB, TNF-a, HSP-70, RANK, MMP-9, Peptidoglycan, Flagellin, Dectin and upregulate RUNX2, Osterix, HSP-10, RANKL, OPG, VEGF, FGF-2, Coll1a1 in silico. Conclusion Quercetin of MO is predicted to trigger inhibition activity of bone resorption, pro-inflammatory cytokines as well as triggering the increased activity of bone apposition, antioxidant, anti-inflammatory cytokine and growth factor.