DFT and 3D-QSAR Studies of Anti-Cancer Agents m-(4-Morpholinoquinazolin-2-yl) Benzamide Derivatives for Novel Compounds Design  

作　　者：ZHAO Siqi ZHANG Guanglong XIA Shuwei YU Liangmin 

机构地区：[1]Key Laboratory of Marine Chemistry Theory and Technology, Ministry of Education, College of Chemistry and Chemical Engineering, Ocean University of China

出　　处：《Journal of Ocean University of China》2018年第3期609-613,共5页中国海洋大学学报（英文版）

基　　金：financial supports from the National Natural Science Foundation of China (Nos. 50673085, 20677053);the National High-Tech Research and Development Programme of China (No. 2010AA09Z203)

摘　　要：As a group of diversified frameworks, quinazolin derivatives displayed a broad field of biological functions, especially as anticancer. To investigate the quantitative structure-activity relationship, 3D-QSAR models were generated with 24 quinazolin scaffold molecules. The experimental and predicted pIC50 values for both training and test set compounds showed good correlation, which proved the robustness and reliability of the generated QSAR models. The most effective CoMFA and CoMSIA were obtained with correlation coefficient2ncv r of 1.00 （both） and leave-one-out coefficient q2 of 0.61 and 0.59, respectively. The predictive abilities of CoMFA and CoMSIA were quite good with the predictive correlation coefficients （2pred r ） of 0.97 and 0.91. In addition, the statis-tic results of CoMFA and CoMSIA were used to design new quinazolin molecules.As a group of diversified frameworks, quinazolin derivatives displayed a broad field of biological functions, especially as anticancer. To investigate the quantitative structure-activity relationship, 3D-QSAR models were generated with 24 quinazolin scaffold molecules. The experimental and predicted pIC50 values for both training and test set compounds showed good correlation, which proved the robustness and reliability of the generated QSAR models. The most effective CoMFA and CoMSIA were obtained with correlation coefficient n_(cvr)~2 of 1.00(both) and leave-one-out coefficient q^2 of 0.61 and 0.59, respectively. The predictive abilities of CoMFA and CoMSIA were quite good with the predictive correlation coefficients(r_(pred)~2) of 0.97 and 0.91. In addition, the statistic results of CoMFA and CoMSIA were used to design new quinazolin molecules.

关 键 词：quinazolin derivatives ANTICANCER 3D-QSAR electronic structure molecular design 

分 类 号：TQ460.1[化学工程—制药化工]