Citation: Jian-Bo TONG, Tian-Hao WANG, Ying-Ji WU, Yi FENG. QSAR and Docking Studies of Thiazolidine-4-carboxylic Acid Derivatives as Neuraminidase Inhibitors[J]. Chinese Journal of Structural Chemistry, ;2020, 39(4): 651-661. doi: 10.14102/j.cnki.0254-5861.2011-2508 shu

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

Jian-Bo TONG ^{a, b,,} ,
Tian-Hao WANG ^{a, b} ,
Ying-Ji WU ^{a, b} ,
Yi FENG ^{a, b}

a.
College of Chemistry and Chemical Engineering, Shaanxi University of Science and Technology, Xi'an 710021, China
b.
Shaanxi Key Laboratory of Chemical Additives for Industry, Xi'an 710021, China

Corresponding author: Jian-Bo TONG, jianbotong@aliyun.com
Received Date: 21 June 2019
Accepted Date: 20 November 2019

Fund Project: the National Natural Science Funds of China 21475081the Natural Science Foundation of Shaanxi Province 2019JM-237

Figures(3)

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 (Q_ext²) 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.
- 3D-QSAR,
- thiazolidine-4-carboxylic acid derivatives,
- 3D-HoVAIF,
- molecular designing,
- molecular docking
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