分子对接法探讨扶正抑瘤复方制剂对环氧化酶的作用

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

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。

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.