QSAR and molecular docking studies on pyrimidine and pyrrolidine derivatives as potent inhibitors of influenza virus neuraminidase

Neuraminidase inhibitors(NAIs) are crucial to fight against influenza, targeting the neuraminidase enzyme to prevent the virus from spreading. Therefore, exploring novel NAIs is essential for developing effective treatments and strategies to combat influenza outbreak and thepandemic. In the present study a quantitative structure-activity relationship (QSAR) study has been carried out on a series of pyrimidine and pyrrolidine derivatives as potent inhibitors of influenza virus neuraminidase. The present study aimed to develop a robust QSAR model for predicting the inhibitory activity of the pyrimidone and pyrrolidine derivatives for understanding the molecular features of these compounds, which are essential for their inhibitory activity. The multiple regression analysis (MLR) revealed a significant correlation between the inhibitory activity values and the structural descriptors of the compounds. Using the MLR model expressed by this study, we predicted some new pyrimidine and pyrrolidine compounds. Each predicted compound has a very high potency than the any in the present series. A molecular docking study was performed on each predicted compound with the enzyme (PDB id: 2HU0), suggesting that the predicted compounds were found to form various significant hydrogen bonds with the enzyme.