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Flexibility study of NS3 and NS5 protein of the dengue virus (DENV) by normal mode analysis and molecular dynamics

Abstract

The four serotypes of dengue virus infect approximately 300 million people each year, it is by far the most devastating of all the recognized arthropod-transmitted virus diseases. However, despite numerous efforts and methods employed by various public and private groups, currently no approved vaccine or antiviral drugs are available for the treatment or prevention of dengue. In this sense, there is a crucial interest in the characterization of drug targets against DENV.encodes a single polyprotein precursorThe DENV genome encodes a polyprotein precursor which is processed by a protease giving rise to three structural proteins and seven nonstructural (NS). The NS3 and NS5 proteins are particularly interesting for participating in the viral replication complex. Besides, are determinants in pathogenicity to interact with several host proteins. Among the host target proteins we highlight the proteins involved in signaling by interferon ( TYK2 and STAT2 ) and proteins involved in nuclear trafficking ( KPNB1 and XPO1 ).This project should provide information about motions of the viral proteins NS3 and NS5 and its human target proteins ( STAT2 , TYK 2 , and KPNB1 XPO1 ). We looking for physical motions whose main features are a large amplitude and low frequency . This type of motions is usually associated with mechanisms of allosteric regulation. In addition, this information will be very useful in future studies of protein x Docking protein and virtual screening for the development of new allosteric inhibitors against NS3 and NS5 for the various serotypes of DENV1. (AU)

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