Synthesis, biological activity and receptor-based 3-D QSAR study of 3′-N-substituted-3′-N-debenzoylpaclitaxel analogues Original Research Article

3′-N-Substituted-3′-N-debenzoylpaclitaxel analogues were synthesized and investigated for their 3-D QSAR by using comparative molecular field analysis (CoMFA). The CoMFA model obtained from receptor(microtubule)–paclitaxel binding structure displays an excellent predictive power to forecast the biological activity of new 3′-N-substituted-3′-N-debenzoylpaclitaxel analogues as well as the ability to explain the activity of the known paclitaxel analogues. The cross-validated r2cv values of the selected models are 0.835 and 0.616 for A549 and SK-OV-3, respectively, and the non-cross-validated r2ncv values of them are 0.992 and 0.974.