Fig. 5
From: Pharmacophore anchor models of flaviviral NS3 proteases lead to drug repurposing for DENV infection
Structure-anchor-activity relationship (SAAR) studies. a Boceprevir, telaprevir, and asunaprevir: anti-DENV activities, anchor occupancies and anchor-compound interaction profiles. Corresponding functional groups of the compounds at CEH1, DH2 and DV6 anchors are colored ‘blue’, and near to DH9 and DV9 anchors are colored ‘purple’. The blue moiety of inactive boceprevir (EC50 > 50 μM) occupies DH2 anchor but not CEH1 core anchor, while blue moiety of active compounds telaprevir (EC50 ~ 20 μM) and asunaprevir (EC50 ~ 10 μM) occupy the CEH1 anchor. Further, the purple moiety of asunaprevir occupies two anchors, DH9 and DV9, but not in telaprevir or boceprevir. The protein subsite as shown in the insight, the blue and purple moieties are highlighted as sticks. The anchor-compound interaction profiles show significant E-H-V interactions (bright green). Red rectangle highlights the unoccupancy of CEH1 by boceprevir. b Moiety interaction energies of corresponding blue and purple moieties from boceprevir, telaprevir and asunaprevir are depicted