Potential inhibitor for dengue virus protease (NS2B-NS3): Computer-aided drug discovery

Abstract

In the paper in silico method has been used to investigate potential inhibitor for Dengue virus. As silymarin has exhibited potent antiviral activity against dengue virus, the molecule has been taken as a structural template to obtain 204 similar structures that were download from PubChem. Docking studies reveals that ligand 57 (PubChem ID: 45278380) and 201 (Pubchem ID: 162475710) can act as potential inhibitor for Dengue protease, as they exhibit good binding affinity of the target protein (PDB ID:2 fom) and are involved in a number of hydrogen bonding interactions with key amino acids of the catalytic triad.