Search for Ligands Complementary to the 430-cavity of Influenza Virus Neuraminidase by Virtual Screening

An anthrapyrazole derivative STK663786 has been identified as a selective ligand of the socalled 430-cavity influenza virus neuraminidase at virtual screening library low-molecularweight compounds. It is able to form favorable contacts with hydrophobic residues well cationπ interaction and hydrogen bonds polar Arg371 residue. The experimentally determined EC₅₀ values have found be 19 30 µM for viruses H1N1 H3N2, respectively. Complementarity adjacent sialic acid binding subsite in active center makes this compound valuable structural fragment construction bifunctional inhibitors enzyme.