Abstract: The study on antitumor activities of artemisinin and its derivatives has been closely focused on in recent years. Herein, 2D and 3D QSAR analysis was performed on the basis of a series of artemisinin derivatives with known bioactivities against the non-small-cell lung adenocarcinoma A549 cells. Four QSAR models were successfully established by CoMSIA, CoMFA, topomer CoMFA and HQSAR approaches with respective characteristic values q²=0.567, R²=0.968, ONC=5; q²=0.547, R²=0.980, ONC=7; q²=0.559, R²=0.921, ONC=7 and q²=0.527, R²=0.921, ONC=6. The predictive ability of CoMSIA with r²=0.991 is the best one compared with the other three approaches, such as CoMFA (r²=0.787), topomer CoMFA (r²=0.819) and HQSAR (r²=0.743). The final QSAR models can provide guidance in structural modification of artemisinin derivatives to improve their anticancer activities.

Key words: QSAR, CoMFA, CoMSIA, Topomer CoMFA, HQSAR, Artemisinin

摘要： The study on antitumor activities of artemisinin and its derivatives has been closely focused on in recent years. Herein, 2D and 3D QSAR analysis was performed on the basis of a series of artemisinin derivatives with known bioactivities against the non-small-cell lung adenocarcinoma A549 cells. Four QSAR models were successfully established by CoMSIA, CoMFA, topomer CoMFA and HQSAR approaches with respective characteristic values q²=0.567, R²=0.968, ONC=5; q²=0.547, R²=0.980, ONC=7; q²=0.559, R²=0.921, ONC=7 and q²=0.527, R²=0.921, ONC=6. The predictive ability of CoMSIA with r²=0.991 is the best one compared with the other three approaches, such as CoMFA (r²=0.787), topomer CoMFA (r²=0.819) and HQSAR (r²=0.743). The final QSAR models can provide guidance in structural modification of artemisinin derivatives to improve their anticancer activities.

关键词: QSAR, CoMFA, CoMSIA, Topomer CoMFA, HQSAR, Artemisinin