STUDY ON THE RELATIONSHIPS BETWEEN THE ELECTRONIC STRUCTURE AND ANTIMITOTIC ACTIVITY OF PACLITAXEL ANALOGUES(I)
Xu Zhi · Journal of South China Normal University · 2001
To analyze the QSAR of 13 paclitaxel analogues (for R6 = H), the MM3 geometry optimization and MNDO quantum chemical indexes have been performed. It is concluded that the change of R2 group, the sum of net charge of carbon and oxygen atoms of Bz in 2 - OBz ΣQBz, and the energy of core - core interaction Ep, affect the activity significantly. A significant quantitative relationship between electronic structure and antimitotic activity of paclitaxel analogues was obtained as follows: ID50(A)/ID50(T)(act) = 71.20535 + 155.35016ΣQBz . The QSAR reveals that the values of ID50 (A)/ID50(T) (act) are decreased , and the activities are increased as the decrease of Σ QBz. The superior predictions were obtained, by neural network in the research.