文档介绍：血管紧张素ⅡAT1受体拮抗剂药效团模型构建
曹宝帅、朱一婧、程刚英、王悦、潘昊、姜凤超*
华中科技大学同济医学院药学院,武汉(430030)
摘要:建立血管紧张素ⅡAT1受体拮抗剂药效团模型。利用Catalyst软件系统,选择具有较高体外抑制活性的82个化合物组成分子集合,经构象分析,分子叠和等过程构建出药效团模型,得到一个含有1个氢键接受体,2个疏水中心,1个阴离子中心和1个环芳香基团的AT1受体拮抗剂药效团模型。其可靠性较好(RMS=,Correl=,Weight=,Config=),具有较好的活性预测能力,有助于新型结构的AT1受体拮抗剂的设计。
关键词:计算机辅助药物设计;血管紧张素ⅡAT1受体拮抗剂;药效团模型
The construction of the pharmacophore model of the
angiotensinⅡAT1 receptor antagonists.
Gang-ying CHENG,Yue WANG,Yi-jing ZHU,Hao PAN,Feng-chao JIANG
(School of pharmacy, Tongji medical collage,HUST,Wuhan 430030)
Abstract: To construct the pharmacophore model of the angiotensinⅡAT1 receptor antagonists. Ten pharmacophore models of AT1 receptor antagonists were established from the training of 82 AT1 receptor antagonists with conformer analysis and pharmacophore mapping by using the Catalyst software. An optimal pharmacophore model including one hydrogen-bonding acceptor, two hydrophobic core, one negative
ionizable and two ring aromatics was conformed. The reliability of the optimal pharmacophore model is preferably with RMS=,Correl=,Weight=,and Config=. This pharmacophore model showed excellent forecast ability and contributes to design the AT1 receptor antagonists with undiscovered structure.
Key words: CADD; angiotensinⅡAT1 receptor antagonists; pharmacophore model
肾素-血管紧张素-醛固酮系统(RAAS)是参与心血管功能调节的重要内分泌系统,存在于机体各组织器官,在高血压的发生