New cyclooxygenase(COX)inhibitory pterocarpan from Indigofera aspalathoides:structure elucidation and determination of binding orientations in active sites of the enzyme by molecular docking

摘要

A new compound indigocarpan(1)and theknown compound nmucronulatol(2) were isolated form chloroform extracts of Indigofera aspalathoides.Their strucures were established by spectroscopicj methods,incoludign single-crystal X-ray analysis(in the case of 1).Theisolates were evaluted for cyclooxygenase-1(COX-1) and cyclooxygenase-2(COX-2) inhibitory activities and antioxidant properties.The new compound 1 showed significant COX-1 inhibition(IC_(50)30.5muM)and its in vivo anti-inflammatory activit ywas foudn to be comparable to that of ibuprofen.Molecualr docking studies revealed the binding orientations of 1 in the active sites of COX-1 and COX-2.