1,1’-二萘基骨架的探针分子对氨基酸/氨基酸衍生物识别的研究  

Theoretical Investigation on the Recognition of 1,1'-binaphthol-based Chemosensors for α-amino acids and α-amino acid Derivative

作　　者：范文杰[1,2] 雷凯[2] 向明礼[2] 杨明理[3] 

机构地区：[1]四川大学化工学院,成都610065 [2]四川大学华西医院生物治疗国家重点实验室,成都610041 [3]四川大学华西医院纳米生物医学技术与膜生物学研究所,成都610041

出　　处：《成都电子机械高等专科学校学报》2012年第1期5-9,共5页Journal of Chengdu Electromechanical College

基　　金：国家自然科学基金资助项目(批准号:20873088)

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。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.

关 键 词：分子识别 分子力学 分子动力学 分子模拟 分子对接 

分 类 号：O621.25[理学—有机化学]