INTERACTION STUDY OF CURCULIGOSIDE A AND ITS AGLYCONE AS CYCLOOXYGENASE INHIBITORS USING COMPUTATIONAL MODELLING

摘要

The aim of the present study was to determine the interaction of curculigoside A its aglycone with COX-1 (3N8Z) and COX-2 (6COX) in terms of hydrogen bonds and binding free energy. Docking simulations were performed by AutoDock 4.2 package. Molecular docking showed that curculigoside A and its aglycone are able to compete with the natural ligand and bind to the COX-1 (3N8Z) and COX-2 (6COX) binding pocket. The binding free energy to COX-1 of curculigoside A and its aglycone was – 5.16 kcal/mol and – 7.72 kcal/mol, respectively, while the binding free energy to COX-2 was –7.43 kcal/mol and –7.59 kcal/mol, respectively. The interaction with COX-1(3N8Z) was mediated by a hydrogen bond with Arg120, while the interaction with the active site of the COX-2 (6COX) was mediated by a hydrogen bond with Gln192