Figure 2 | Scientific Reports

Figure 2

From: In silico screening for human norovirus antivirals reveals a novel non-nucleoside inhibitor of the viral polymerase

Figure 2

Pharmacophore models used for the structure-based virtual screening. (A) Model based on suramin binding to the MNV RdRp 3UR0 crystal structure. The model consists of three aromatic features (purple, green and turquoise), one hydrogen bond acceptor (pink) and two hydrogen bond acceptors or anionic groups (orange and yellow). Only the interacting portion of suramin has been considered for the pharmacophore creation. (B) Model based on PPNDS binding to the human norovirus RdRp 4LQ3 crystal structure. The model consists of two aromatic features (purple and green), three hydrogen bond acceptors and anionic groups (pink, turquoise and yellow) and one hydrogen bond donor and acceptor. Exclusion volumes are hidden for clarity. The two binding site areas are represented as molecular surface. The MNV RdRp structure is shown as dark green ribbon, while the human norovirus RdRp is represented as salmon ribbon.

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