姜黄素类似物与酪氨酸酶相互作用的分子对接研究及应用  

Study and application of docking on curcumin analogues and tyrosinase

作　　者：杜志云[1] 汤志恺[1] 卢宇靖[1] 涂增清[1] 

机构地区：[1]广东工业大学轻工化工学院,广东广州510006

出　　处：《计算机与应用化学》2011年第5期531-534,共4页Computers and Applied Chemistry

基　　金：国家自然科学基金资助项目(21042003);广东省科技计划资助项目(2007A020300007-10)

摘　　要：运用Surflex-dock对姜黄素类似物与酪氨酸酶的相互作用进行了分子对接研究,分析了小分子和受体的结合模式,阐述了其构效关系。对接结果表明,活性良好的化合物结合到酪氨酸酶的双核铜离子活性中心,计算结果与活性测试结果基本一致。运用该分子对接模型进行新型抑制剂设计,筛选出活性更强的带邻二酚羟基的姜黄素类似物,并得到实验证实。证明了本文建立的分子对接模型可靠且具有一定的预测能力,可用于协助新型酪氨酸酶抑制剂的设计和研究。Docking on curcumin analogues and tyrosinase was studied by Surflex-dock software,the mode of interaction of small molecules and receptor was discussed,and the structure-activity relationships were described in this paper.It is identified that compounds with good inhibitory activity against tyrosinase were binded to dinuclear copper ions of the activity center of tyrosinase,and the docking results were corresponding with the experimental data generally.Applying the docking mode,curcurmin analogue with dihydroxy（a5） was successfully designed and synthesized,and its inhibitory activity was determined experimentally to be better than before,which suggested that the docking mode is reliable and helpful for designing and developing novel tyrosinase inhibitors.

关 键 词：姜黄素类似物 酪氨酸酶 分子对接 Surflex-dock 

分 类 号：TQ015.9[化学工程] O641[理学—物理化学]