Pharmacophore anchor models of flaviviral NS3 proteases lead to drug repurposing for DENV infection.

ABSTRACT:

Background

Viruses of the flaviviridae family are responsible for some of the major infectious viral diseases around the world and there is an urgent need for drug development for these diseases. Most of the virtual screening methods in flaviviral drug discovery suffer from a low hit rate, strain-specific efficacy differences, and susceptibility to resistance. It is because they often fail to capture the key pharmacological features of the target active site critical for protein function inhibition. So in our current work, for the flaviviral NS3 protease, we summarized the pharmacophore features at the protease active site as anchors (subsite-moiety interactions).

Results

For each of the four flaviviral NS3 proteases (i.e., HCV, DENV, WNV, and JEV), the anchors were obtained

SUBMITTER: Pathak N 

PROVIDER: S-EPMC5751397 | biostudies-literature | 2017 Dec

REPOSITORIES: biostudies-literature