Abstrak 
INTERACTION STUDY OF CURCULIGOSIDE A AND ITS AGLYCONE AS CYCLOOXYGENASE INHIBITORS USING COMPUTATIONAL MODELLING
Nursamsiar, Ida Musfiroh, Muchtaridi, Slamet Ibrahim, Daryono H. Tjahjono
International Journal of Pharmacy and Pharmaceutical Sciences
Inggris
Nursamsiar, Ida Musfiroh, Muchtaridi, Slamet Ibrahim, Daryono H. Tjahjono, International Journal of Pharmacy and Pharmaceutical Sciences
Computational modeling, Curculigoside A, cyclooxygenase
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.