分子对接法预测独活寄生汤对TNF-α和IL-1β作用的活性成分  

Influences of Active Components from Duhuo Jisheng Decoction on TNF-α and IL-1β Predicted by Molecular Docking Method

作　　者：郑春松[1] 叶蕻芝[1] 许惠凤 李西海 吴广文 刘献祥[1] 

机构地区：[1]福建中医药大学中西医结合研究院,福建福州350122 [2]福建省中西医结合老年性疾病重点实验室,福建福州350122

出　　处：《福建中医药大学学报》2012年第4期28-30,共3页Journal of Fujian College of Traditional Chinese Medicine

基　　金：福建省科技厅重点项目(2009Y0030);陈可冀中西医结合发展基金(CKJ2010032)

摘　　要：目的探讨独活寄生汤中作用于TNF-α和IL-1β受体的成分。方法采用Discovery Studio 2.0软件,通过Dock Ligands(LigandFit)模块,研究独活寄生汤中成分与受体TNF-α和IL-1β之间的相互作用,在此基础上发现潜在的活性成分。结果以TNF-α和IL-1β为靶点,与原配体的打分阈值对比,从复方中筛出与其结合较好的成分分别有10个和1个。结论独活寄生汤治疗骨性关节炎的机制,可能与其能有效降低患者关节液中IL-1β和TNF-α水平有关。Objective To investigate the active components from Duhuo Jisheng decoction,which have effects on TNF-α and IL-1β receptors.Methods Molecular docking was served as a method to simulate the interactions of traditional Chinese medicine small molecules and TNF-α,IL-1β receptors respectively with ligand-fit module of the software package Discovery Studio 2.0 made by Accelrys company and to predict the active components from Duhuo Jisheng decoction which have effects on TNF-α and IL-1β receptors.Results TNF-α and IL-1β were served as targets,the threshold value of original ligand as a reference,and ten moleculars were predicted to be better interactions with TNF-α and one molecular were predicted to be better interactions with IL-1β.Conclusion Duhuo Jisheng decoction has significant effect on treating osteoarthritis,and its mechanism is probably related with the effect of decreasing the levels of TNF-α and IL-1β in synovial fluid.

关 键 词：分子对接 独活寄生汤 骨性关节炎 肿瘤坏死因子-Α 白细胞介素-lβ 

分 类 号：R285[医药卫生—中药学]