含磷类血管紧张素转化酶抑制剂的3D-QSAR研究

Studies on 3d-Qsar of Phosphorpus Contaoning Angiotensin Converting Enzyme Inhibitors

文章利用限制性构象搜寻 (ConstraintsSearch) ,确定了血管紧张素转化酶 (ACE)抑制剂的药效团模型 (活性构象或重叠规则 )。用比较分子场分析法 (ComparativeMolecularFieldAnalysis,CoMFA)建立了含磷类ACE抑制剂的 3D QSAR模型。较高的交叉验证回归系数( q2 =0 72 1 )及此模型对不同类型ACE抑制剂活性的预测结果 ,说明了其可靠性和较好的活性预测能力 ,为指导药物设计提供了有益的信息。

Pharmacophore map (active conformation or alignment rules) for inhibitors of angiotensin converting enzyme (ACE) were defined by Constraints Search. Using comparative molecular field analysis (CoMFA), a 3D QSAR model of ACE inhibitors was established. The PLS cross validation value q 2 was 0 721 The ability of the model to predict the activity of a series of molecules was examined and predictive r 2 was 0 972 The analysis provides valuable information for the design of inhibitors with potent activity.