Molecular Docking Study of Anti-Inflammatory Biomarkers in Sulawesi Propolis as Potent Inhibitors of Cyclooxygenase-2

NSAIDs seemingly arrived in their usage limitations as inflammatory drugs due to showing several side effects including gastrointestinal ulcerogenic activity and kidney dysfunction. Inflammatory response is known to be primarily controlled by Cyclooxygenase-2 (COX-2), thus suggesting it to be an important target for identifying novel inhibitor. Recently, Tetragonula biroi aff. stingless bee species from Sulawesi, Indonesia was known to have anti-inflammatory biomarkers, namely alpha-tocopherol succinate, xanthoxyletin, and deoxy-podophyllotoxin. Present study aims to discover new potent inhibitor of COX-2 from mentioned propolis by in silico approach. This experiment was used AutoDock Tools 1.5.6 to prepare the structure of ligand and protein, AutoDock Vina to evaluate the binding affinity and LigPlot to visualize in 2-dimensional graphic of the binding pose. Docking studies amongst three candidates revealed that xanthoxyletin found to be the most potent inhibitor of COX-2 with binding affinity of -8.9 kcal/mol.