分子对接法探讨扶正抑瘤复方制剂对环氧化酶的作用

目的：探讨中药验方“扶正抑瘤复方制剂”对环氧化酶（COX）的作用。方法：采用Accelrys公司Cerius2分子模拟软件包（版本4．5）,通过ligandfit模块进行分子对接,研究扶正抑瘤方成分及可能形成的复合物的三维结构同COX-1、COX-2受体的相互作用,在此基础上预测扶正抑瘤方对COX的作用。结果：以COX-1、COX-2为靶点,以原配体与它们各自的DockScore值为阈值,分别筛出与其结合较好的成分为22和7个。结论：扶正抑瘤复方制剂对COX有作用,镇痛和抗炎作用可能与其有关。

Research on effects of traditional Chinese medicine Fuzhengyiliufufang on cyclooxygenase by molecular docking method

AIM:To study the effects of traditional Chinese medicine Fuzhengyiliufufang (FZYLFF) on cyclooxygenase (COX).METHODS:Molecular docking was served as a method to simulate the interactions of traditional Chinese medicine small molecules and cyclooxygenase-1 (COX-1),cyclooxygenase-2 (COX-2) receptors respectively with ligand-fit module of the software package Cerius2 4.5 made by Accelrys company and to predict the effects of FZYLFF on COX.RESULTS:Based the respective dockscore of an original ligand as threshold value,twenty-two moleculars were predicted to be better interactions with COX-1 and seven moleculars were predicted to be better interactions with COX-2.CONCLUSION:FZYLFF has the effects on COX,and the analgesic and anti-inflammatory effects may have connection with it.