摘要
对二联咪唑环芳(DBICP)受体和氨基酸甲酯(AME)配体间的相互作用,重点从受配体间的电荷转移和配体溶剂可及表面积2个方面进行研究。受配体各单体经G03在B3LYP/6-31G(d)水平上优化后,用CDOCKER将配体与受体对接,为每对复合物获得了一组最低能量的初始构象。将构成复合物的单体及每个复合物初始构象用Turbomole在BLYP/def-TZVP水平进行几何构型优化。之后对收敛后的复合物最低能量构象及各单体作NBO分析。以受配体间的电荷转移量及配体带负电荷原子的溶剂可及表面积构建了表达复合物稳定性的2参数定量关系模型。该模型能准确地计算DBICP-AME复合物的结合常数,计算值与实验值间的相关系数高达0.997。最后对DBICP与AME间的相互作用进行讨论,揭示了一些共同作用特征。
The interaction between a dual-biimidazole cyclophane （DBICP） receptor and a series of amino acid methyl ester （AME） ligands were investigated by mainly considering two factors. One was the charge transfer between receptor and ligand. Another was the solvent accessible surface area of AMEs. At f＇Lrst, the structures of receptor and ligands were optimized using G03 at the B3LYP/6-31G（d） level, followed by docking these ligands to the acceptor by employing CDDOCKER, a CHARMM-based molecular dynamics docking program, to get the initial conformations of the DBICP-AME complexes. Together with converged receptor and ligands, these conformations were further optimized by the aid of Turbomole and analyzed with NBO method at BLYP/def-TZVP level. Then, a two-variable model for calculating the binding constants of DBICP-AME complexes was built by inputting the negative accessible surface area of ligands and the values of charge transfer between DBICP and AME. The model could reliably predict the binding constants of the complexes. Finally, two common features were revealed by analyzing their interaction modes.
出处
《成都工业学院学报》
2013年第1期7-10,13,共5页
Journal of Chengdu Technological University
基金
国家自然科学基金资助项目(批准号:20873088)
关键词
咪唑环芳
分子间相互作用
密度泛函理论
溶剂可及表面积
imidazole containing cyclophane
intermolecular interaction
density functional theory
solvent accessible surface area
