Molecular modeling and lead design of substituted zanamivir derivatives as potent anti-influenza drugs.

ABSTRACT:

Background

Influenza virus spreads infection by two main surface glycoproteins, namely hemagglutinin (HA) and neuraminidase (NA). NA cleaves the sialic acid receptors eventually releasing newly formed virus particles which then invade new cells. Inhibition of NA could limit the replication of virus to one round which is insufficient to cause the disease.

Results

An experimentally reported series of acylguanidine zanamivir derivatives was used to develop GQSAR model targeting NA in different strains of influenza virus, H1N1 and H3N2. A combinatorial library was developed and their inhibitory activities were predicted using the GQSAR model.

Conclusion

The top leads were analyzed by docking which revealed the binding modes of these inhibitors in the active site of NA (15

SUBMITTER: Dholakia D 

PROVIDER: S-EPMC5259988 | biostudies-literature | 2016 Dec

REPOSITORIES: biostudies-literature