New binding site conformations of the dengue virus NS3 protease accessed by molecular dynamics simulation.

ABSTRACT: Dengue fever is caused by four distinct serotypes of the dengue virus (DENV1-4), and is estimated to affect over 500 million people every year. Presently, there are no vaccines or antiviral treatments for this disease. Among the possible targets to fight dengue fever is the viral NS3 protease (NS3PRO), which is in part responsible for viral processing and replication. It is now widely recognized that virtual screening campaigns should consider the flexibility of target protein by using multiple active conformational states. The flexibility of the DENV NS3PRO could explain the relatively low success of previous virtual screening studies. In this first work, we explore the DENV NS3PRO conformational states obtained from molecular dynamics (MD) simulations to take into account protease flexib

SUBMITTER: de Almeida H 

PROVIDER: S-EPMC3749139 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature