Abstract: The research on the three dimensional quantitative structure activity relationship (3D-QSAR) of 26 rocaglamide analogues in the training set, was carried with comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). The cross validated coefficient(q2) is 0.593 and 0.656 respectively in the resulting CoMFA and CoMSIA models, which was used to predict the activities of the traning set and 5 analogues in the testing set, showing a favorable predictive ability. Dimensional contour maps of CoMFA and CoMSIA can not only show the visualized interpretation between the important R1, R2 and R5 groups in the structures with activities, but also provide a guidance to changed the structures for prominent biological activities.

Key words: Rocaglamide analogues, 3D-QSAR, Comparative molecular field analysis (CoMFA), Comparative molecular similarity indices analysis (CoMSIA)