Chinese Journal of Chemistry
Copyright © 2013 SIOC, CAS, Shanghai & WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Cover Picture: Novel Dual-Site-Binding Neuraminidase Inhibitor from Virtual Screening by Pharmacophore and Molecular Dynamics Methods (Chin. J. Chem. 8/2012)
The cover picture shows a novel virtual screening approach for the discovery of 150-cavity in Group-1 neuraminidase inhibitors. Neuraminidase is a significant anti-influenza target that plays crucial role in virus replication cycle. The discovery of 150-cavity in Group-1 neuraminidase provides us a novel mentality of designing inhibitor which can bind with both conserved site and 150-cavity. In order to discover novel dual-site-binding inhibitors, a 3D chemical-feature-based pharmacophore model was established to cover dual-site in neuraminidase. The dual-site-binding models were consistent in predicting the binding conformation of Group-1 neuraminidase inhibitor and applied for virtual screening of Specs database. More details are discussed in the article by You et al. on page 1735–1740.