Article

High-throughput virtual screening lead to discovery of non-peptidic inhibitors of West Nile virus NS3 protease.

Department of Biochemistry, University of Zurich, Zurich, Switzerland.
Methods in molecular biology (Clifton, N.J.) 01/2012; 819:615-23. DOI:10.1007/978-1-61779-465-0_36 pp.615-23
Source: PubMed

ABSTRACT The non-structural 3 protease is an essential flaviviral enzyme and therefore one of the most promising targets for drug development against West Nile virus infections. In this chapter, we discuss in detail the computational methods used in the previous two docking campaigns which lead to the discovery of non-peptidic low micromolar inhibitors. Not only an X-ray structure but also an alternative conformation generated from molecular dynamic simulations is used in the in silico screening. Moreover, unique scoring schemes are developed based on the properties of the binding site of the protein.

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Keywords

alternative conformation
 
computational methods
 
molecular dynamic simulations
 
non-peptidic low micromolar inhibitors
 
non-structural 3 protease
 
promising targets
 
West Nile virus infections
 

Danzhi Huang