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


  • Dmitry K. Nilov Lomonosov Moscow State University, Moscow, Russia
  • Michaela Schmidtke Department of Virology and Antiviral Therapy, Jena University Hospital, Jena, Germany
  • Vadim A. Makarov Research Center of Biotechnology of the Russian Academy of Sciences, Moscow, Russia
  • Vytas K. Švedas Lomonosov Moscow State University, Faculty of Bioengineering and Bioinformatics, Moscow, Russia



influenza, neuraminidase, 430-cavity, inhibitor, anthrapyrazole


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


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How to Cite

Nilov, D. K., Schmidtke, M., Makarov, V. A., & Švedas, V. K. (2022). Search for Ligands Complementary to the 430-cavity of Influenza Virus Neuraminidase by Virtual Screening. Supercomputing Frontiers and Innovations, 9(2), 79–83.