QSAR and Docking Studies of Thiazolidine-4-carboxylic Acid Derivatives as Neuraminidase Inhibitors  

作　　者：TONG Jian-Bo WANG Tian-Hao WU Ying-Ji FENG Yi 仝建波;王天浩;吴英纪;冯怡

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,Xi’an 710021,China

出　　处：《Chinese Journal of Structural Chemistry》2020年第4期651-661,共11页结构化学（英文）

基　　金：supported by the National Natural Science Funds 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 order to understand the chemical-biological interactions governing their activities toward neuraminidase(NA),QSAR models of 28 thiazolidine-4-carboxylic acid derivatives with inhibitory influenza A virus were developed.Here a quantitative structure activity relationship(QSAR)model was built by three-dimensional holographic atomic vector field(3D-HoVAIF)and multiple linear regression(MLR).The estimation stability and prediction ability of the model were strictly analyzed by both internal and external validations.The correlation coefficient(R2)of established MLR model was 0.984,and the cross-validated correlation coefficient(Q2)of MLR model was 0.947.Furthermore,the cross-validated correlation coefficient for the test set(Qext 2)was 0.967.The binding mode pattern of the compounds to the binding site of integrase enzyme was confirmed by docking studies.The results of present study indicated that this model can aid in designing more potent neuraminidase inhibitors.

关 键 词：3D-QSAR thiazolidine-4-carboxylic acid derivatives 3D-HoVAIF molecular designing molecular docking 

分 类 号：TQ464.8[化学工程—制药化工]