RNA polymerase inhibitors against protease ns3 helicase (dengue virus) as well as derived novel scaffold and validated binding affinity followed by molecular properties

Shameer Pillarisetti*, Sivanageswararao Mekala, Venkatarao Vulli, Sameer Chaudhary, Narasimharao Bhogireddy, John Dogulas Palleti

Abstract


The dengue virus is the most significant arthropod-borne human pathogen, and rising quantities of cases have been report over the preceding few decades. At this time neither vaccines nor drugs aligned with the dengue virus are available. Together with the NS5 polymerase, the NS3 helicase have a key function in flavivirus RNA replication in the dengue virus NS3 helicase at several stages along the catalytic pathway including bound to single-stranded (ss) RNA, to an ATP analogue, to a transition state analogue and to ATP hydrolysis products. On ssRNA binding, the NS3 enzyme switches to a catalytic competent state imparted by an inward movement of the P-loop; NS3 could exert an effect as an RNA anchoring device and thus participate both in flavivirus RNA replication and assembly. Protease NS3, which is assists in viral attachment to the host cell, is a shows potential antiviral objective. In order to explore for new inhibitors of NS3 RNA helicase site, to perform a computer-aided virtual screening of available chemical compounds with structure-based screening using the crystal structure of Protease NS3 and also scope to predict novel scaffold’s. These compounds are validated through binding affinity and ADMET molecular properties.  


Keywords


dengue virus; flavivirus; Protease NS3

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DOI: http://dx.doi.org/10.21746/ijbio.2013.09.0018

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