Screening Viral Neuraminidase Inhibitors Using a Glycosylated N1 Structure Model Derived From Molecular Dynamics Simulations

Abstract

We present a novel drug screening approach for discovering neuraminidase inhibitors, in which viral neuraminidase is a well‐characterized target to develop anti‐influenza pharmaceuticals. In this study, a series of molecular dynamics‐driven structures for a glycosylated form of the neuraminidase N1 was introduced during an in silico screening process. The efficiency of this approach was confirmed by activity‐based in vitro screening for inhibitory chemicals of the neuraminidase from H1N1 (A/California/04/2009). This is the first report on a virtual screening method for neuraminidase using a computational glycosylated structure model for N1.