Influenza is an infectious disease caused by Influenzavirus A, which belongs to Orthomyxoviridae family. This disease results in about three to five millon severe cases every year and between 250,000 to 500,000 deaths. In 2009, WHO declared that a new type of influenza A/H1N1 to be pandemic. Some antivirals have been effective to treat influenza, among these, neuraminidase inhibitors are among the most used like oseltamivir and zanamivir. However, there is a growing concern about the emergence of new forms of Influenzavirus that become resistant to oseltamivir and zanamivir, thus new inhibitors are needed. We have used drug-like ZINC database to identify molecules that could bind to neuraminidase (PDB code: 3CKZ). We identified near 1000 molecules with better docking score than zanamivir. Interestingly, some molecules showed 19.6% better docking score than zanamivir and interacted in a different site of the binding pocket (Figure 1). In silico pharmacokinetic properties were calculated and suggested that these compounds could have good ADME profile, including oral absorption. In conclusion, these compounds are an attractive starting point for the development of new neuraminidase inhibitors.

Virtual screening for potential inhibitors of neuraminidase for influenza treatment

253rd National Meeting (2017)

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