关键词: 异喹啉P, 比较分子力场分析, 药效团, 表面活性

A set of isoquinoline compounds of anti-mast cell degranulation were investigated by using 3D-QSAR. Their pharmacophore model was identified by DISCO program. According to the pharmacophore model, 3D- QSAR models for the activity and toxicity were built respectively by CoMFA. The crossvalidated R^2~cv and the non-crossvalidated R^2 (correlation coefficient) for the structure-activity and structure- toxicity models are 0.654 and 0.662, 0.900 and 0.983 respectively. The confidence levels of these models are all over 99% by referring statistics F table. These models show relevant and high predictability. New bioactive lead compounds were designed on the basis of these models. Their predicted activities are the higher and the predicted toxicity are lower than known compounds. Synthesis of these new compounds is in progress.

Key words: ISOQUINOLINE P, SURFACE ACTIVITY