title: Synthesis, biological activity and receptor-based 3-D QSAR study of 3'-N-substituted-3'-N-debenzoylpaclitaxel analogues.
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.
authors.affiliation: Life Sciences Division, Korea Institute of Science and Technology, PO Box 131, Cheongryang, Seoul, Republic of Korea.
authors.forename: Eun Joo
authors.initials: EJ
authors.lastname: Roh
authors.forename: Deukjoon
authors.initials: D
authors.lastname: Kim
authors.forename: Jun Yong
authors.initials: JY
authors.lastname: Choi
authors.forename: Bon Su
authors.initials: BS
authors.lastname: Lee
authors.forename: Chong Ock
authors.initials: CO
authors.lastname: Lee
authors.forename: Choong Eui
authors.initials: CE
authors.lastname: Song
mesh_terms: D000970:Antineoplastic Agents / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology; D001665:Binding Sites; D002455:Cell Division / Q000187:drug effects; D002470:Cell Survival / Q000187:drug effects; D006801:Humans; D008870:Microtubules / Q000378:metabolism; D017239:Paclitaxel / Q000031:analogs & derivatives* / Q000737:chemistry / Q000494:pharmacology; D021281:Quantitative Structure-Activity Relationship; D014407:Tumor Cells, Cultured
chemical_list: D000970:Antineoplastic Agents; D017239:Paclitaxel