中文摘要：

对1,1’-二萘基骨架的3个探针分子,采用Hyperchem和Gaussian 03先后进行分子力学优化、分子动力学模拟、半经验和HF/STO-3G水平几何构型优化。用AutoDock Vina将优化后的探针分子、配体分子α-氨基酸/α-氨基酸衍生物进行对接实验,获得相应的复合物的最佳作用模式并计算它们之间的亲和能。结果表明,理论计算所获得的探针分子与配体分子α-氨基酸/α-氨基酸衍生物之间的结合模式,与根据实验数据所推断的作用模式几乎完全相同;所计算的复合物之间的亲和能,也与实验测定的结合常数间有相同的变化趋势。

英文摘要：

Three 1,1 ＇-binaphthol-based Chemosensors were at first treated sequentially with geometry optimization at molecular mechanics level and molecular dynamics simulation, and optimized at semiempirical and HF/STO-3G levels by employing Hyperchem and Gaussian 03 softwares. Ligands, the α- amino acids, and α-amino acid derivative were then docked to the optimized chemosensors by the aid of docking software AutoDock Vina. The optimal interaction modes of complexes and their relevant binding affinity were gained. It is encouraged to note that the predicted interaction mode is almost the same as the proposed one according to experimental results and the changing tendency of calculated binding affinities is consistent with that of experimental determined association constants. It means that the research strategy adopted here is suitable to investigate the interaction between the 1,1 ＇-binaphthol- based chemosensors and their ligands.