A Bioinformatic Approach of Stingless Bee's (Trigona biroi) Propolis Active Constituent for Antioxidant, Growth Factor and Osteoblastogenesis Molecular Pathway Prediction

Bone remodeling begins with bone resorption and culminates with the formation of new bone. Several variables influence bone remodeling, including oxidative stress, which results from an imbalance of oxidants, reactive oxygen species (ROS), and antioxidants. Herbal supplements may enhance interactions between antioxidants, growth factors, osteoclasts, and osteoblasts. The aim of this study was to investigate bioactive components in Stingless Bee's (Trigona biroi) propolis interact with antioxidants and biomarkers that enhance growth factor and osteoblastogenesis. The simulation of ligand interaction which attempts to identify a correlation between binding energy or binding affinity and ligand interaction patterns in the target domain. Bioinformatic approach employed is molecular docking screening, which screens compounds with the highest negative binding affinity using a grid that spans the full target area. PyRx v1.0.0 software with an academic license was used to simulate the binding of Stingless Bee's Propolis components to Heat Shock Protein (HSP)-10, HSP-70, Fibroblast Growth Factor-2 (FGF-2), Vascular Endothelial Growth Factor (VEGF), runt-related transcription factor-2 (RUNX2), alkaline phosphatase (ALP), Osteocalcin, and collagen type 1a1 (Coll1a1). Molecular docking simulations show that compounds from stingless bee's (T. biroi) propolis have the most negative binding affinity, such as 27-hydroxymangiferolic acid, which can trigger HSP-70 activity (-9.7 kcal/mol), 27-hydroxyisomangiferolic acid on FGF-2 (-8.3), VEGF (-7.3 kcal/mol), RUNX-2 (-7.7 kcal/mol), ALP (-7.9 kcal/mol), Osteocalcin (-7.3 kcal/mol), Coll1a1 (-5.7 kcal/mol), and (+)-Pinobaksin. 27-hydroxymangiferolic acid, 27-hydroxyisomangiferolic acid, and (+)-Pinobanksin in tingless bee (T. biroi) propolis are thought to activate targets and cause responses involving antioxidant activity, growth factors, and osteoblastogenesis.