DDPH 衍生物α1-受体拮抗活性三维定量构效关系的研究

摘要

目的和方法应用计算机模拟Apex-3D软件研究DDPH及其衍生物拮抗α1-受体活性的三维定量构效关系.结果结果表明芳氧烷胺结构中芳环邻、对位取代对生物活性有重要影响.结论我们所构建的药效团和三维定量构效关系方程不仅能帮助理解药物与受体的相互作用,而且为设计活性更好的新化合物提供参考.%Aim and methods The study of three-dimensional quantitative structure-activity relationship (3D-QSAR) of DDPH and its derivatives has been performed using Apex-3D programme.Results The result indicates that substituents of para- and ortho-positions in phenyl ring of aryloxyalkylamine greatly influence the bioactivity. Conclusion The biophore model and 3D-QSAR equation help us not only further understand receptor-ligand interactions, but also design new compounds with better bioactivity.