手性咪唑环芳识别氨基酸甲酯的作用模式研究  

Exploration on the Molecular Recognition of a Chiral Imidazole Cyclophane for a Series of Amino Acid Methyl Esters

作　　者：娄永峰[1,2] 向明礼[1] 杨明理[1] 

机构地区：[1]四川大学华西医院生物治疗国家重点实验室,成都610041 [2]四川大学化工学院,成都610065

出　　处：《四川化工》2010年第4期1-4,共4页Sichuan Chemical Industry

摘　　要：采用Gaussian 03在B3LYP/6-31G(d)水平上分别优化手性咪唑环芳受体和氨基酸甲酯配体,并在同样条件下计算NBO电荷。用AutoDock Vina将优化后的受体、配体进行对接,获得相应复合物的最稳定构象。以复合物亲和能和配体侧链电子电荷指数,建立了表达复合物稳定常数的定量关系模型。从单体的NBO电荷分布、复合物最稳定构象等方面分析探讨,发现静电吸引、受体配体间的空间匹配和氢键作用等,是影响手性咪唑环芳选择性识别氨基酸甲酯的主要影响因素。The structures of a chiral imidazole cyclophane acceptor and a series of amino acid methyl ester ligands were optimized by employing Gaussian 03at the B3LYP with 6-31G（d）basis set.Then NBO charge distribution of the acceptor and ligands was calculated at the same level.The ligands were docked to the acceptor separately by using AutoDock Vina that resulted in the most stable conformations of comple-xes and affinity energy of the complexes were got consequently.A quantitative relationship between the experimentally determined stable constant and the calculated value including affinity energy and electronic charge index of side chain of amino acids was built.It was pointed out by discussion that electrostatic at-traction,steric complementarity and hydrogen bond interaction are the main factors which mainly influence the recognition of chiral imidazole cyclophane for amino acid methyl esters.

关 键 词：咪唑环芳 分子力学 密度泛函理论 分子识别 氨基酸甲酯 

分 类 号：O621.1[理学—有机化学]