We performed benchmark studies on the molecular geometry, electron properties and vibrational analysis of imidazole using semi-empirical, density functional theory and post Hartree-Fock methods. These studies validated the use of AM1 for the treatment of larger systems. Then, we treated the structural, physical and chemical relationships for a series of imidazole derivatives acting as angiotensin II AT1 receptor blockers using AM1. QSAR studies were done for these imidazole derivatives using a combination of various physicochemical descriptors. A multiple linear regression procedure was used to design the relationships between molecular descriptor and the activity of imidazole derivatives. Results validate the derived QSAR model.

我们使用半经验，密度泛函理论和后Hartree-Fock方法对咪唑的分子几何结构，电子性质和振动分析进行了基准研究。这些研究证实了将AM1用于更大系统的治疗。然后，我们使用AM1处理了一系列用作血管紧张素II AT1受体阻滞剂的咪唑衍生物的结构，物理和化学关系。结合各种理化指标对这些咪唑衍生物进行了QSAR研究。使用多元线性回归程序设计分子描述符与咪唑衍生物活性之间的关系。结果验证了导出的QSAR模型。