Quantitative structure activity relationship studies on thiourea analogues as influenza virus neuraminidase inhibitors

Influenza virus is a major global threat that impacts the world in one form or another as flu infections. Neuraminidase, one of the targets for these viruses, has recently been exploited in the treatment of these infections. Quantitative structure activity relationship studies were performed on thiourea analogues using spatial, topological, electronic, thermodynamic and E-state indices. Genetic algorithm based genetic function approximation method of variable selection was used to generate the model. Highly statistically significant model was obtained when number of descriptors in the equation was set to 5. The atom type log P and shadow indices descriptors showed enormous contributions to neuraminidase inhibition. The validation of the model was done by cross validation, randomization and external test set prediction. The model gives insight on structural requirements for designing more potent analogues against influenza virus neuraminidase.

Graphical abstractNeuraminidase being one of the targets for these viruses has been exploited especially against these infections. Quantitative structure activity relationship studies were performed on thiourea analogues using spatial, topological, electronic, thermodynamic and E-state indices. The atom type log P (spatial) and shadow indices (thermodynamic) descriptors showed enormous contributions with activity. The model gives insight on structural requirements for designing more potent analogues against influenza virus neuraminidase.Figure optionsDownload full-size imageDownload as PowerPoint slide