QSAR Study of Thieno [2,3-d] Pyrimidine as a Promising Scaffold Using HQSAR, CoMFA and CoMSIA  

作　　者：TONG Jian-Bo FENG Yi WANG Tian-Hao ZHANG Xing 仝建波;冯怡;王天浩;张星(College of Chemistry and Chemical Engineering,Shaanxi University of Science and Technology,Xi'an 710021,China;Shaanxi Key Laboratory of Chemical Additives for Industry,Shaanxi University of Science and Technology,Xi'an 710021,China;Key Laboratory of Chemical Additives for China National Light Industry,Shaanxi University of Science and Technology,Xi'an 710021,China)

机构地区：[1]College of Chemistry and Chemical Engineering,Shaanxi University of Science and Technology,Xi'an 710021,China [2]Shaanxi Key Laboratory of Chemical Additives for Industry,Shaanxi University of Science and Technology,Xi'an 710021,China [3]Key Laboratory of Chemical Additives for China National Light Industry,Shaanxi University of Science and Technology,Xi'an 710021,China

出　　处：《Chinese Journal of Structural Chemistry》2021年第5期565-575,528,共12页结构化学（英文）

基　　金：supported by the National Natural Science Foundation of China(21475081);the Natural Science Foundation of Shaanxi Province(2019JM-237);the Graduate Innovation Fund of Shaanxi University of Science and Technology。

摘　　要：In this study, Co MFA, Co MSIA and HQSAR techniques were used to study the important characteristic activities of thieno [2,3-d] pyrimidine derivatives for effective antitumor activity. The q^(2) value of cross validation of CoMFA model was 0.621, and r^(2) value of non-cross validation was 0.959. The best cross validation q^(2) value of CoMSIA model was 0.522, while the r^(2) value of non-cross validation was 0.961. The most effective HQSAR model was obtained by taking atoms and bonds as fragments: the q^(2) value of cross validation is 0.535, the r^(2) value of non-cross validation is 0.871, the standard error of prediction is 0.488, and the optimal hologram length is 199. The statistical parameters from the model show that the data fit well and have high prediction ability. In addition, molecular docking is used to study the binding requirements between ligands and receptor proteins, including several hydrogen bonds between thieno [2,3-d] pyrimidine and active site residues. The results obtained from these QSAR modeling studies can be used to design promising anticancer drugs.

关 键 词：thieno[2 3-d]pyrimidine COMFA COMSIA HQSAR molecular dock 

分 类 号：TQ463.5[化学工程—制药化工]