AT1受体拮抗剂V8、V12和BZI8结构的量子化学研究  

Quantum Chemical Investigation of the Structure and Chemical Shifts of AT1 Antagonists V8,V12 and BZI8

作　　者：张会婷[1] 王琳[1] 危佳[1] 何宏庆[1] 杨明晖[1] 

机构地区：[1]波谱与原子分子物理国家重点实验室(中国科学院武汉物理与数学研究所)

出　　处：《波谱学杂志》2007年第4期519-525,共7页Chinese Journal of Magnetic Resonance

摘　　要：基于Mavromoustakos等人的分子动力学和蒙特卡罗方法结果,本文利用量子化学计算的方法研究了SARTANS(沙坦)类的3种AT1受体拮抗剂(V8、V12和BZI8).在B3LYP/6-31G(d)方法下计算得到了3种药物分子的平衡几何结构,并且采用B3LYP-GIAO/6-311G(d,p)方法计算了这些药物分子中的质子化学位移.通过研究结果可以看出,本文采用量子化学方法计算得到的3种分子的结构与Mavromoustakos等人通过分子动力学和蒙特卡罗方法得到的结果比较接近,计算结果与核磁共振实验的ROE数据和1H谱相比吻合得较好,说明所获得的结构较为合理.另外通过对所获得分子结构进行叠合分析发现,同属SARTANS类的3种分子在联苯咪唑环区域具有很大的相似性.Starting from the structures of Mavromoustakos＇ molecular dynamics and Monte Carlo simulations, the equilibrium geometry structures and the vibrational frequencies of the SARTANS group AT1 antagonists V8, V12 and BZI8 were calculated at the B3LYP/6 31G（d） level, and the chemical shifts of the protons were calculated by B3LYP-GIAO method with the basis set of 6-311G（d, p）. The computational results were found in reasonable agreement with the NMR experimental data of ROE and the H spectrum. Few differences were found between the structures of Mavromoustakos＇s and ours＇. It is postulated that both the structures obtained are reasonable. With superimposition of the optimized structure, there is similarity in the biphenyl imidazole rings of the three molecules belonging to SARTANS group.

关 键 词：量子化学 化学位移 密度泛函 AT1受体拮抗剂 

分 类 号：O641.12[理学—物理化学]