【摘要】 本文运用比较分子力场分析(CoMFA)方法对89个苯基脘胺类致幻剂进行了三维定量构效关系研究。考察了不同的步长、探针原子以及电荷的计算方法等对构建模型的影响。对于研究苯烷基胺类致幻剂的作用机理以及指导发现新的致幻剂均具有重要意义。

    【关键词】 致幻剂； 苯基烷胺； 三维定量构效关系； 比较分子力场分析法

    CoMFA applied to QSAR study of phenylalkylamine hallucinogens

    AN Li-ying， XIANG Yu-hong， ZHANG Zhuo-yong，et al. Department of Chemistry, Capital Normal University, Beijing 100037 ，China

    【Abstract】 The three dimensional structure-activity relationship has been studied on a series of phenylalkylamine hallucinogens by comparative molecular field analysis (CoMFA). The contributions from steric and electrostatic fields were 0.536 and 0.464 respectively.It is very helpful to study the mechanism and find new compounds of such kind of hallucinogens.

    【Key words】 hallucinogens； phenylalkylamine； 3D-QSAR； CoMFA

    致幻剂(hallucinogens)又名拟精神病类药物 ......