【摘要】 4-取代的咪唑类化合物是一类新发现的α2-受体肾上腺素能受体专一性激动剂,其代表物为medetomidine。Medetomidine在一些国家已经作为动物麻醉药使用。本文用Catalyst软件包对这一系列的化合物进行了三维药效团模型研究,建立了与α1和α2-肾上腺素能受体结合的不同的药效团模型,2个模型的线性回归系数分别是0.96和0.99。通过建立的药效团模型,研究其结构与活性关系,以指导新的专一性α2-肾上腺素能受体激动剂的设计与合成。更多还原

【Abstract】 4-substituted imidazole analogs is a new class of selective α2 - adrenoceptor agonists. Medetomidine is its representative and is used as a veterinary sedative-anesthetic drug. In this paper three-dimensional pharmcophore models of this series compound binding to α1 and α2 - adrenoceptor have been studied using Catalyst software. The correlate coefficient of the two modelds are 0.96 and 0.99 respectively and shows good predictive ability. Based on the pharmacophore model, a 3D - QSAR analysis was performed and can guide us to design new selective α2 - adrenoceptor agonists.更多还原