In silico design of cyclic peptides as influenza virus, a subtype H1N1 neuraminidase inhibitor

Abstract

Nowadays, influenza has become a global public health concern because it is responsible for significant morbidity and mortality due to annual epidemics and unpredictable pandemics. There are only limited options to control this respiratory disease. Vaccine treatment is useless for controlling this disease because of the occurrence of mutation in the influenza virus. Influenza virus is also resistant to some antiviral drugs like oseltamivir and zanamivir, which inhibit neuraminidase. Another solution for controlling this virus is to find new design for antiviral drugs. Cyclic peptides can be used to make new antiviral drug design especially to inhibit neuraminidase activity by using ’structure-based design’ method. Based on molecular docking, new antiviral drug designs have been found. They are DNY, NNY, DDY, DYY, RRR, RPR, RRP and LRL. These cyclic peptides showed better activity and affinity than standard ligand to inhibit neuraminidase activity. From drug scan, DNY, NNY and LRL ligands have low toxicity and were predicted to have at least 59% possibility that it could be synthesized in wet laboratory experiment.

Key words: Influenza virus A, neuraminidase, cyclic peptide, structure based design, molecular docking.