关键词: 鸡血藤, 黄酮类化合物, 环氧合酶-2, 分子对接

Abstract: Cyclooxygenase-2 is a key enzyme which catalyzes the conversion of arachidonic acid to prostaglandin.Cyclooxygenase-2 is an important target for developing anti-inflammatory drugs because prostagladin is an important inflammatory mediator. Spatholobus suberectus Dunn has anti-inflammatory effect,but the specific anti-inflammatory constituents require further investigation to confirm.To formulate the molecular mechanism of flavonoids inhibiting cyclooxygenase-2 and screen flavonoids of S.suberectus with cyclooxygenase-2 selective-inhibitory activity.The Autodock 4.2 software was used to do molecular docking studies of cyclooxygenase and cyclooxygenase inhibitor.Furthermore,flavonoids of S.suberectus were screened with cyclooxygenase-2 selective-inhibitory activity.Two satisfactory docking models (R², 0.96997, R²,0.84171) of Positive inhibitor and cyclooxygenase possessing predictive capability were obtained.The two models can be applied to design selective cyclooxygenase-2 inhibitor.Among the 15 flavonoids of S.suberectus, 3',4',7-trihydroxyflavone, catechin,gallocatechin,epicatechin has strong cyclooxygenase-2 selective-inhibitory activity.These compounds can be used as a matrix for the design of new type of anti-inflammatory drugs.

Key words: Spatholobus suberectus Dunn, flavonoids, cyclooxygenase-2, molecular docking