Network pharmacology-based analysis of signaling pathways of an anti-osteoporotic triterpenoid from root.

Unlabelled: In Korea folk remedies, is a functional food plant to treat bone diseases; especially, its roots have been used to alleviate osteoporosis (OP), but its key chemical compound(s) and mechanism of action against osteoporosis have not reported yet. This study suggests that root (ABBR) has promising compound(s) against OP. We utilized network pharmacology to evaluate the therapeutic value. The chemical compounds from root (ABBR) were identified by gas chromatography-mass spectrum (GC-MS); their physicochemical properties have been evaluated by SwissADME. Next, the target(s) related to a triterpenoid or OP-related targets were investigated by public databases. The signaling pathways from final targets were visualized, constructed, and analyzed by RPackage. Finally, we performed a molecular docking (MD) to explore key target(s) and compound(s) by employing AutoDockVina tools; the residues of amino acids interacted with ligands were identified by LigPlot + v.22. A total of 24 chemicals were accepted by the Lipinski's rules. We found a sole triterpenoid from ABBR via GC-MS, suggesting that might be a potent ligand to alleviate OP. Thereby, the 42 targets were associated with the triterpenoid; the 19 targets among them were connected to OP-targets (1426). The final 19 targets were related directly to 8 signaling pathways on STRING database. On Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment, and a key signaling pathway (PPAR signaling pathway), four key targets (PPARA, PPARD, FABP3, and FABP4) and a key compound (Methyl 3β-hydroxyolean-18-en-28-oate) were selected via MD. Collectively, the triterpenoid from ABBR might have potent anti-osteoporotic efficacy by activating PPARA, PPARD, FABP3, and FABP4 on PPAR signaling pathway.

Supplementary Information: The online version contains supplementary material available at 10.1007/s13205-022-03362-5.