用分子对接法探讨扶正抑瘤复方制剂的抑瘤作用机制  

Study on anti-tumor mechanism of Chinese medicine Fuzhengyiliufufang by molecular docking method

作　　者：郑春松[1] 陈立武[2] 杜建[1] 叶蕻芝[1] 

机构地区：[1]福建中西医结合研究院 [2]福建中医学院附属第二人民医院

出　　处：《中国临床药理学与治疗学》2007年第8期892-895,共4页Chinese Journal of Clinical Pharmacology and Therapeutics

基　　金：福建省科技厅重点项目(2005Y028)

摘　　要：目的:探讨中药验方"扶正抑瘤复方制剂"的抑瘤作用及其作用机制。方法:采用Accelrys公司Cerius2分子模拟软件包(版本4.10),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TNF-α、IL-2受体的相互作用,在此基础上探讨扶正抑瘤方的可能抑瘤机制。结果:以TNF-α、IL-2为靶点,以原配体与蛋白各自的DOCKSCORE值为阈值,分别筛出与其结合较好的成分为37个和10个。结论:"扶正抑瘤复方制剂"是一种非常有前景的治疗肿瘤的复方中药,其作用机制可能是通过抑制抗炎症细胞因子的同时提高机体免疫功能而间接起到抑瘤作用。AIM： To investigate the anti-tumor effects of Chinese medicine Fuzhengyiliufufang （FZYLFT） and its mechanism. METHODS： Molecular docking was apllied to simulate the interactions between Chinese medicine small molecules and TNF-α, IL-2 receptors respectively, with the aid of ligand-fit module in the software package Cerius2 4.10 of Accelrys company, to predict the effects of FZYLFF on anti-tumor. RESULTS： According to the dockscore of original ligand and the receptor as threshold value, thirty-seven molecules were predicted to have good interactions with TNF-α and ten molecules with IL-2. CONCLUSION： FZYLFF is a promising Chinese medicine for tumor therapy. Its mechanism is possibly attributed to indirect inhibition by interfering inflammatory cell factors and enhancing immunoregulation.

关 键 词：中草药 植物制剂 分子对接 白细胞介素- 2 肿瘤坏死因子Α 肿瘤 

分 类 号：R965.2[医药卫生—药理学]