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Synthesis, biological activity and receptor-based 3-D QSAR study of 3'-N-substituted-3'-N-debenzoylpaclitaxel
Eun Joo Roh1, Deukjoon Kim, Jun Yong Choi
1Life Sciences Division, Korea Institute of Science and Technology, PO Box 131, Cheongryang, Seoul, Republic of Korea.
Abstract:
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 r(2)(cv) values of the selected models are 0.835 and 0.616 for A549 and SK-OV-3, respectively, and the non-cross-validated r(2)(ncv) values of them are 0.992 and 0.974.
