3D QSAR ANALYSIS OF TAXOIDS FROM TAXUS-CUSPIDATA VAR. NANA BY COMPARATIVE MOLECULAR-FIELD APPROACH

A series of taxoids, isolated from the stems of Taxus cuspidata var. n ana, showing a cell growth inhibitory activity, were investigated for their 3D QSAR by using the comparative molecular field (CoMFA) analysi s. The results indicated a strong correlation between the P388 cell gr owth inhibitory activity of these taxoids and the steric and electrost atic factors which modulate their biological activity, and accounted f or the potent activities of the taxoids with the N-acylphenylisoserine derivatives at C-13 and the weak activities of those without this kin d of ester group. It was also suggested that the substituent at C-2 is not a requisite for the biological activity: smaller substituent seem ed to favor the biological activity. (C) 1997 Published by Elsevier Sc ience Ltd.