2D, 3D-QSAR,and pharmacophore studies on thiazolidine-4-carboxylic acid derivatives as neuraminidase inhibitors in H3N2 influenza virus

Thiazolidine-4-carboxylic acid derivative compounds with their inhibitory activity against influenza A neuraminidase (NA) were used as a data set for developing the quantitative structure–activity relationship (QSAR) model. The 2D-QSAR model was developed using multiple linear regression analysis with r ² and r ² (CV) value of 0.98 and 0.70, respectively. The generated QSAR model has shown that the electrostatic and steric properties have the predominant influence on biological activity. 3D-QSAR was modeled with r ² value of 0.98 and RMSD of 0.12. The pharmacophore alignments were generated and suggested that the hydrophobic, hydrogen bond donor, and hydrogen bond acceptor features on R¹ and R² site substitutions of the core of thiazolidine are important properties to enhance the activities of molecule against influenza A NA.