MOLECULAR DOCKING AND MOLECULAR DYNAMICS SIMULATIONS OF Lannea coromandelica BIOACTIVE COMPOUNDS AS ANTINOCICEPTIVE ACTIVITY
Antinociception is the body's response that acts to block the detection of pain or injuries natural products used as analgesic drugs in traditional medicine are also being explored for their antinociceptive activity. Lannea coromandelica is one of the plants reported to be able to provide nociception effects in vitro and in vivo, but the molecular insight of this herb has not been studied until now. The aim of this research was to study the mechanism of the active metabolites of L. Coromandelica as an antinociceptive using an in silico approach. The method used is molecular docking and dynamics simulation. The selected receptors were the COX-1 receptor (PDB ID 2OYE) and COX-2 receptor (PDB ID 6COX), then bioactive compounds were obtained from the natural compound database KNApSAcK. The results showed that one of the bioactive compounds, namely the compound with the code C14368, showed a docking binding energy that was close to the COX-2 co-crystal. Then from the results of molecular dynamic analysis for 100 ns, it is known that the ligand exhibits stability similar to the co-crystal ligand against the COX-2 receptor. These results indicate the potential of the active metabolite of L.coromandelica as anantinociceptive agent.