2D, 3D-QSAR,and pharmacophore studies on thiazolidine-4-carboxylic acid derivatives as neuraminidase inhibitors in H3N2 influenza virus |
| |
Authors: | Neni Frimayanti Vannajan Sanghiran Lee Sharifuddin M Zain Habibah A Wahab Noorsaadah Abd Rahman |
| |
Institution: | 1. Department of Chemistry, Faculty of Science, University of Malaya, 50603, Lembah Pantai, Kuala Lumpur, Malaysia 2. Pharmaceutical Design and Simulation Laboratory, School of Pharmaceutical Sciences, Universiti Sains Malaysia, 11800, Penang, Malaysia
|
| |
Abstract: | 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. |
| |
Keywords: | |
本文献已被 SpringerLink 等数据库收录! |
|