ADMET and molecular docking studies of novel zanamivir analogs as neuraminidase inhibitors

Abstract

Now days, Influenza is one of the highly potent contagious pathogen spreading and threatening all over the world by causing dreadful respiratory diseases like Swine flu for which enzyme Neuraminidase (NA) is the major drug target. Neuraminidase, otherwise called as sialidases, exists as a mushroom shape projection on the surface; catalyze the hydrolysis of terminal sialic acid residues from the newly formed virions and from the host cell receptors. Reports of the recent studies reveal that enzyme neuraminidase is resistant to drugs like Oseltamivir. In the present study, we have used commercial computational tools like Accelry's Discovery Studio 2.5 to identify the novel analogs that established better binding than the Zanamivir. From the docking studies, we found that substitution of hydroxyl group with methyl is having better dock score and higher interaction energy than Zanamivir.